 
data_TTF1_C60_CS2
_audit_creation_date              2014-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.23 svn.r3114 for OlexSys, GUI svn.r4973)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF1C60
_chemical_formula_moiety          'C30 H20 S8, 2(C60), 2(C S2)'
_chemical_formula_sum             'C152 H20 S12'
_chemical_formula_weight          2230.40
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.422(4)
_cell_length_b                    10.386(3)
_cell_length_c                    21.722(7)
_cell_angle_alpha                 73.300(16)
_cell_angle_beta                  73.605(16)
_cell_angle_gamma                 78.378(19)
_cell_volume                      2142.0(13)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     7880
_cell_measurement_temperature     113
_cell_measurement_theta_max       27.9
_cell_measurement_theta_min       2.0
_shelx_estimated_absorpt_T_max    0.928
_shelx_estimated_absorpt_T_min    0.928
_exptl_absorpt_coefficient_mu     0.380
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.839
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.729
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ''not measured''
_exptl_crystal_description        block
_exptl_crystal_F_000              1124
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0406
_diffrn_reflns_av_unetI/netI      0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_number             19623
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.022
_diffrn_reflns_theta_min          2.016
_diffrn_ambient_temperature       113
_diffrn_detector                  CCD
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9834
	          2theta: -20.0132
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9834
	          2theta: -20.0132
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9834
	          2theta: -20.0132
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type   'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type        d*Trek
_diffrn_orient_matrix_UB_11       -0.079274
_diffrn_orient_matrix_UB_12       0.057361
_diffrn_orient_matrix_UB_13       0.024572
_diffrn_orient_matrix_UB_21       0.006357
_diffrn_orient_matrix_UB_22       0.027185
_diffrn_orient_matrix_UB_23       -0.097474
_diffrn_orient_matrix_UB_31       -0.018552
_diffrn_orient_matrix_UB_32       -0.045870
_diffrn_orient_matrix_UB_33       -0.001373
_diffrn_radiation_monochromator   Multilayer
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71075
_diffrn_source                    'Rotating Anode'
_diffrn_source_current            24.0
_diffrn_source_power              1.2
_diffrn_source_voltage            50.0
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5955
_reflns_number_total              8341
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          2.452
_refine_diff_density_min          -1.336
_refine_diff_density_rms          0.195
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.071
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      721
_refine_ls_number_reflns          8341
_refine_ls_number_restraints      515
_refine_ls_R_factor_all           0.1361
_refine_ls_R_factor_gt            0.1067
_refine_ls_restrained_S_all       1.096
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1338P)²+57.2372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2238
_refine_ls_wR_factor_ref          0.2558
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C24B-C23B
 1.42 with sigma of 0.02
 C23B-C22B
 1.42 with sigma of 0.02
 C22B-C30B
 1.42 with sigma of 0.02
 C30B-C29B
 1.42 with sigma of 0.02
 C30B-C20B
 2.84 with sigma of 0.02
 C21B-C29B
 2.84 with sigma of 0.02
 C19B-C22B
 2.84 with sigma of 0.02
 C23B-C7B
 2.84 with sigma of 0.02
 C8B-C22B
 2.84 with sigma of 0.02
 C24B-C21B
 2.84 with sigma of 0.02
 C29B-C28B
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C10A)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S0AA) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C6B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C27B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C15B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C1') \\sim Ueq, Uanis(S4') \\sim Ueq, Uanis(S2') \\sim Ueq, Uanis(C14B)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(S3') \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C10B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C29B)
\\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C24B) \\sim Ueq,
Uanis(S1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: S2'(0.5) S3'(0.5) S4'(0.5) S1'(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C14(H14), C6(H6), C12(H12), C9(H9), C15(H15), C7(H7),
 C8(H8), C13(H13)
5.b Fitted pentagon refined as free rotating group:
 C9B(C8B,C24B,C25B,C26B), C1B(C10B,C11B,C12B,C2B), C4B(C3B,C15B,C16B,C17B),
 C7B(C6B,C5B,C20B,C21B)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S0AA S 0.3825(2) 0.3547(2) 0.07945(11) 0.0175(5) Uani 1 1 d . U . . .
 S1 S 0.5653(2) 0.5395(2) 0.07988(11) 0.0178(5) Uani 1 1 d . U . . .
 S4 S 0.3558(2) 0.2202(2) 0.22536(12) 0.0213(5) Uani 1 1 d . U . . .
 S3 S 0.5564(3) 0.4218(2) 0.22511(12) 0.0215(5) Uani 1 1 d . U . . .
 C2 C 0.4967(9) 0.4320(9) 0.1564(4) 0.0162(18) Uani 1 1 d . U . . .
 C3 C 0.4132(9) 0.3502(9) 0.1564(4) 0.0172(18) Uani 1 1 d . U . . .
 C1 C 0.4884(9) 0.4789(9) 0.0332(4) 0.0164(18) Uani 1 1 d . U . . .
 C5 C 0.4342(9) 0.6910(10) 0.2091(4) 0.0180(18) Uani 1 1 d . U . . .
 H5 H 0.3837 0.6727 0.1842 0.022 Uiso 1 1 calc R . . . .
 C4 C 0.5279(9) 0.5912(9) 0.2345(4) 0.0153(18) Uani 1 1 d . U . . .
 C11 C 0.1076(9) 0.3630(9) 0.2066(4) 0.0184(19) Uani 1 1 d . U . . .
 H11 H 0.1522 0.4368 0.1811 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.1793(9) 0.2409(9) 0.2336(4) 0.0166(18) Uani 1 1 d . U . . .
 C14 C -0.0259(10) 0.1410(10) 0.2835(5) 0.024(2) Uani 1 1 d . U . . .
 H14 H -0.0712 0.0672 0.3082 0.029 Uiso 1 1 calc R . . . .
 C6 C 0.4151(10) 0.8203(10) 0.2208(5) 0.022(2) Uani 1 1 d . U . . .
 H6 H 0.3549 0.8893 0.2022 0.027 Uiso 1 1 calc R . . . .
 C12 C -0.0328(10) 0.3722(10) 0.2185(4) 0.0198(19) Uani 1 1 d . U . . .
 H12 H -0.0823 0.4520 0.2002 0.024 Uiso 1 1 calc R . . . .
 C9 C 0.6013(9) 0.6150(9) 0.2729(4) 0.0172(18) Uani 1 1 d . U . . .
 H9 H 0.6651 0.5472 0.2892 0.021 Uiso 1 1 calc R . . . .
 C15 C 0.1126(10) 0.1299(9) 0.2727(5) 0.0194(19) Uani 1 1 d . U . . .
 H15 H 0.1610 0.0495 0.2911 0.023 Uiso 1 1 calc R . . . .
 C7 C 0.4860(10) 0.8439(10) 0.2599(5) 0.022(2) Uani 1 1 d . U . . .
 H7 H 0.4720 0.9289 0.2686 0.026 Uiso 1 1 calc R . . . .
 C8 C 0.5793(10) 0.7420(11) 0.2870(5) 0.024(2) Uani 1 1 d . U . . .
 H8 H 0.6259 0.7586 0.3141 0.029 Uiso 1 1 calc R . . . .
 C13 C -0.0970(10) 0.2635(10) 0.2572(5) 0.021(2) Uani 1 1 d . U . . .
 H13 H -0.1905 0.2717 0.2661 0.025 Uiso 1 1 calc R . . . .
 C10A C 0.1151(11) 0.2623(11) 0.6328(5) 0.028(2) Uani 1 1 d . U . . .
 C14A C 0.2689(11) 0.3132(11) 0.4075(5) 0.030(2) Uani 1 1 d . U . . .
 C17A C -0.0589(12) 0.3743(12) 0.3769(5) 0.030(2) Uani 1 1 d . U . . .
 C16A C 0.0778(13) 0.3501(13) 0.3647(6) 0.036(3) Uani 1 1 d . U . . .
 C19A C -0.2531(13) 0.3733(14) 0.4639(7) 0.042(3) Uani 1 1 d . U . . .
 C7A C -0.2351(11) 0.3174(11) 0.6299(5) 0.033(3) Uani 1 1 d . U . . .
 C23A C -0.0769(11) 0.4004(11) 0.6759(5) 0.029(2) Uani 1 1 d . U . . .
 C12A C 0.2423(12) 0.2114(12) 0.5268(6) 0.038(3) Uani 1 1 d . U . . .
 C3A C 0.0826(13) 0.1765(11) 0.4656(7) 0.040(3) Uani 1 1 d . U . . .
 C2A C 0.1215(14) 0.1503(12) 0.5282(7) 0.044(3) Uani 1 1 d . U . . .
 C20A C -0.3018(13) 0.3621(15) 0.5336(7) 0.045(3) Uani 1 1 d . U . . .
 C25A C 0.3024(12) 0.3805(13) 0.5540(7) 0.044(3) Uani 1 1 d . U . . .
 C4A C -0.0682(15) 0.1955(14) 0.4802(7) 0.049(3) Uani 1 1 d . U . . .
 C22A C -0.3016(12) 0.4491(13) 0.6235(6) 0.040(3) Uani 1 1 d . U . . .
 C13A C 0.3074(14) 0.2860(14) 0.4660(7) 0.048(3) Uani 1 1 d . U . . .
 C5A C -0.1116(14) 0.1793(12) 0.5539(7) 0.045(3) Uani 1 1 d . U . . .
 C6A C -0.2290(15) 0.2607(13) 0.5773(7) 0.046(3) Uani 1 1 d . U . . .
 C15A C 0.1523(15) 0.2535(14) 0.4086(7) 0.047(3) Uani 1 1 d . U . . .
 C8A C -0.1143(14) 0.2881(13) 0.6571(6) 0.043(3) Uani 1 1 d . U . . .
 C26A C 0.3537(13) 0.4020(15) 0.4804(7) 0.046(3) Uani 1 1 d . U . . .
 C30A C -0.2583(13) 0.5043(15) 0.4225(7) 0.043(3) Uani 1 1 d . U . . .
 C28A C 0.1512(14) 0.4735(14) 0.3357(6) 0.045(3) Uani 1 1 d . U . . .
 C29A C -0.1375(13) 0.5049(14) 0.3668(6) 0.038(3) Uani 1 1 d . U . . .
 C11A C 0.2326(14) 0.2651(14) 0.5795(7) 0.046(3) Uani 1 1 d . U . . .
 C21A C -0.3487(13) 0.4776(15) 0.5582(7) 0.045(3) Uani 1 1 d . U . . .
 C9A C -0.0015(14) 0.2070(14) 0.6338(7) 0.047(3) Uani 1 1 d . U . . .
 C1A C 0.0062(15) 0.1529(13) 0.5784(7) 0.045(3) Uani 1 1 d . U . . .
 C18A C -0.1367(14) 0.2900(15) 0.4394(7) 0.046(3) Uani 1 1 d . U . . .
 C24A C 0.0688(14) 0.3870(15) 0.6581(6) 0.044(3) Uani 1 1 d . U . . .
 C27A C 0.2670(13) 0.4462(15) 0.3631(7) 0.046(3) Uani 1 1 d . U . . .
 C19B C 0.7194(12) 0.2062(12) 0.0732(6) 0.041(3) Uani 1 1 d D U . . .
 C29B C 0.7180(12) 0.2546(13) 0.0042(7) 0.047(3) Uani 1 1 d D U . . .
 C9B C 1.2693(9) 0.1568(9) 0.0038(4) 0.037(3) Uani 1 1 d . U . . .
 C8B C 1.1669(8) 0.2685(9) -0.0056(5) 0.046(3) Uani 1 1 d DG U . . .
 C24B C 1.1518(10) 0.2942(10) -0.0712(5) 0.080(5) Uani 1 1 d DG U . . .
 C25B C 1.2449(11) 0.1984(12) -0.1023(4) 0.076(5) Uani 1 1 d G U . . .
 C26B C 1.3176(9) 0.1134(9) -0.0559(5) 0.046(3) Uani 1 1 d G U . . .
 C18B C 0.6755(12) 0.0836(14) 0.0978(7) 0.048(3) Uani 1 1 d . U . . .
 C1B C 1.1260(15) 0.0645(14) 0.1203(7) 0.105(7) Uani 1 1 d . U . . .
 C10B C 1.2447(13) 0.0532(13) 0.0692(6) 0.064(4) Uani 1 1 d G U . . .
 C11B C 1.2813(11) -0.0859(15) 0.0686(7) 0.093(6) Uani 1 1 d G U . . .
 C12B C 1.1852(14) -0.1604(11) 0.1194(7) 0.077(5) Uani 1 1 d G U . . .
 C2B C 1.0893(13) -0.0675(17) 0.1513(6) 0.082(5) Uani 1 1 d G U . . .
 C4B C 0.8600(17) 0.0225(12) 0.1633(7) 0.093(6) Uani 1 1 d . U . . .
 C3B C 0.9603(13) -0.0916(16) 0.1715(7) 0.091(6) Uani 1 1 d G U . . .
 C15B C 0.9142(13) -0.2025(11) 0.1620(6) 0.069(5) Uani 1 1 d G U . . .
 C16B C 0.7853(13) -0.1568(13) 0.1479(7) 0.102(7) Uani 1 1 d G U . . .
 C17B C 0.7518(11) -0.0177(13) 0.1486(6) 0.082(5) Uani 1 1 d G U . . .
 C7B C 1.0570(8) 0.2715(10) 0.0533(5) 0.041(3) Uani 1 1 d D U . . .
 C6B C 1.0459(11) 0.1644(11) 0.1117(5) 0.069(5) Uani 1 1 d G U . . .
 C5B C 0.9082(12) 0.1435(12) 0.1359(5) 0.101(7) Uani 1 1 d G U . . .
 C20B C 0.8343(8) 0.2376(12) 0.0924(5) 0.059(4) Uani 1 1 d DG U . . .
 C21B C 0.9263(10) 0.3167(9) 0.0414(5) 0.064(4) Uani 1 1 d DG U . . .
 C27B C 1.3556(14) -0.0301(16) -0.0442(10) 0.061(4) Uani 1 1 d . U . . .
 C13B C 1.1489(19) -0.2743(18) 0.1063(8) 0.073(5) Uani 1 1 d . U . . .
 C28B C 0.673(2) 0.150(2) -0.0170(12) 0.102(7) Uani 1 1 d D U . . .
 C30B C 0.815(2) 0.317(3) -0.0441(9) 0.120(9) Uani 1 1 d D U . . .
 C23B C 1.0223(17) 0.3462(19) -0.0774(8) 0.092(6) Uani 1 1 d D U . . .
 C22B C 0.9092(14) 0.3596(17) -0.0240(9) 0.083(5) Uani 1 1 d D U . . .
 C14B C 1.009(2) -0.2929(16) 0.1304(9) 0.068(4) Uani 1 1 d . U . . .
 S2' S 0.4232(11) -0.0642(13) 0.4448(7) 0.058(3) Uani 0.5 1 d . U P A 2
 S3' S 0.6397(6) 0.1516(7) 0.3910(5) 0.062(2) Uani 0.5 1 d . U P A 1
 C1' C 0.5381(17) 0.0443(18) 0.4003(9) 0.069(5) Uani 1 1 d . U . . .
 S4' S 0.6200(12) 0.0784(12) 0.3330(7) 0.105(4) Uani 0.5 1 d . U P A 2
 S1' S 0.4391(18) -0.0398(16) 0.4095(8) 0.078(4) Uani 0.5 1 d . U P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S0AA C3 1.774(9) . ?
 S0AA C1 1.759(9) . ?
 S1 C2 1.762(9) . ?
 S1 C1 1.759(9) . ?
 S4 C3 1.756(9) . ?
 S4 C10 1.771(9) . ?
 S3 C2 1.742(9) . ?
 S3 C4 1.785(9) . ?
 C2 C3 1.333(13) . ?
 C1 C1 1.346(17) 2_665 ?
 C5 H5 0.9300 . ?
 C5 C4 1.378(13) . ?
 C5 C6 1.403(13) . ?
 C4 C9 1.377(13) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.397(12) . ?
 C11 C12 1.400(13) . ?
 C10 C15 1.400(13) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.381(14) . ?
 C14 C13 1.392(14) . ?
 C6 H6 0.9300 . ?
 C6 C7 1.369(14) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.367(13) . ?
 C9 H9 0.9300 . ?
 C9 C8 1.400(14) . ?
 C15 H15 0.9300 . ?
 C7 H7 0.9300 . ?
 C7 C8 1.401(14) . ?
 C8 H8 0.9300 . ?
 C13 H13 0.9300 . ?
 C10A C11A 1.427(18) . ?
 C10A C9A 1.439(18) . ?
 C10A C24A 1.490(18) . ?
 C14A C13A 1.376(17) . ?
 C14A C15A 1.463(19) . ?
 C14A C27A 1.440(18) . ?
 C17A C16A 1.357(17) . ?
 C17A C29A 1.429(17) . ?
 C17A C18A 1.501(17) . ?
 C16A C15A 1.440(18) . ?
 C16A C28A 1.511(19) . ?
 C19A C20A 1.432(18) . ?
 C19A C30A 1.40(2) . ?
 C19A C18A 1.408(19) . ?
 C7A C22A 1.391(17) . ?
 C7A C6A 1.410(17) . ?
 C7A C8A 1.480(19) . ?
 C23A C8A 1.492(18) . ?
 C23A C28A 1.375(17) 2_566 ?
 C23A C24A 1.446(17) . ?
 C12A C2A 1.509(19) . ?
 C12A C13A 1.385(19) . ?
 C12A C11A 1.383(18) . ?
 C3A C2A 1.464(19) . ?
 C3A C4A 1.496(19) . ?
 C3A C15A 1.363(18) . ?
 C2A C1A 1.38(2) . ?
 C20A C6A 1.45(2) . ?
 C20A C21A 1.396(19) . ?
 C25A C26A 1.50(2) . ?
 C25A C30A 1.380(19) 2_566 ?
 C25A C11A 1.420(19) . ?
 C4A C5A 1.505(19) . ?
 C4A C18A 1.35(2) . ?
 C22A C21A 1.56(2) . ?
 C22A C27A 1.340(19) 2_566 ?
 C13A C26A 1.52(2) . ?
 C5A C6A 1.396(19) . ?
 C5A C1A 1.42(2) . ?
 C8A C9A 1.364(19) . ?
 C26A C21A 1.29(2) 2_566 ?
 C30A C25A 1.380(19) 2_566 ?
 C30A C29A 1.479(18) . ?
 C28A C23A 1.375(17) 2_566 ?
 C28A C27A 1.44(2) . ?
 C29A C24A 1.350(19) 2_566 ?
 C21A C26A 1.29(2) 2_566 ?
 C9A C1A 1.443(19) . ?
 C24A C29A 1.350(19) 2_566 ?
 C27A C22A 1.340(19) 2_566 ?
 C19B C29B 1.442(18) . ?
 C19B C18B 1.350(19) . ?
 C19B C20B 1.494(16) . ?
 C29B C28B 1.491(17) . ?
 C29B C30B 1.345(16) . ?
 C9B C8B 1.4200 . ?
 C9B C26B 1.4200 . ?
 C9B C10B 1.505(13) . ?
 C8B C24B 1.4200 . ?
 C8B C7B 1.460(11) . ?
 C24B C25B 1.4200 . ?
 C24B C23B 1.378(15) . ?
 C25B C26B 1.4200 . ?
 C25B C16B 1.32(7) 2_755 ?
 C26B C27B 1.430(18) . ?
 C18B C17B 1.565(18) . ?
 C18B C27B 1.56(2) 2_755 ?
 C1B C10B 1.4200 . ?
 C1B C2B 1.4200 . ?
 C1B C6B 1.199(16) . ?
 C10B C11B 1.4200 . ?
 C11B C12B 1.4200 . ?
 C11B C28B 1.39(2) 2_755 ?
 C12B C2B 1.4200 . ?
 C12B C13B 1.43(2) . ?
 C2B C3B 1.342(17) . ?
 C4B C3B 1.4200 . ?
 C4B C17B 1.4200 . ?
 C4B C5B 1.357(16) . ?
 C3B C15B 1.4200 . ?
 C15B C16B 1.4200 . ?
 C15B C14B 1.39(2) . ?
 C16B C25B 1.32(4) 2_755 ?
 C16B C17B 1.4200 . ?
 C7B C6B 1.4200 . ?
 C7B C21B 1.4200 . ?
 C6B C5B 1.4200 . ?
 C5B C20B 1.4200 . ?
 C20B C21B 1.4200 . ?
 C21B C22B 1.413(19) . ?
 C27B C18B 1.56(2) 2_755 ?
 C27B C28B 1.54(3) 2_755 ?
 C13B C30B 1.47(3) 2_755 ?
 C13B C14B 1.44(3) . ?
 C28B C11B 1.39(7) 2_755 ?
 C28B C27B 1.54(3) 2_755 ?
 C30B C13B 1.47(3) 2_755 ?
 C30B C22B 1.375(17) . ?
 C23B C22B 1.417(16) . ?
 C23B C14B 1.55(2) 2_755 ?
 C14B C23B 1.55(2) 2_755 ?
 S2' C1' 1.70(2) . ?
 S3' C1' 1.62(2) . ?
 C1' S4' 1.45(2) . ?
 C1' S1' 1.42(3) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 S0AA C3 94.6(4) . . ?
 C1 S1 C2 95.3(4) . . ?
 C3 S4 C10 104.3(4) . . ?
 C2 S3 C4 105.3(4) . . ?
 S3 C2 S1 119.1(5) . . ?
 C3 C2 S1 117.2(7) . . ?
 C3 C2 S3 123.2(7) . . ?
 S4 C3 S0AA 118.4(5) . . ?
 C2 C3 S0AA 117.8(7) . . ?
 C2 C3 S4 122.9(7) . . ?
 S0AA C1 S1 115.0(5) . . ?
 C1 C1 S0AA 122.2(10) 2_665 . ?
 C1 C1 S1 122.8(10) 2_665 . ?
 C4 C5 H5 120.1 . . ?
 C4 C5 C6 119.9(9) . . ?
 C6 C5 H5 120.1 . . ?
 C5 C4 S3 123.7(7) . . ?
 C9 C4 S3 115.1(7) . . ?
 C9 C4 C5 121.1(8) . . ?
 C10 C11 H11 120.6 . . ?
 C10 C11 C12 118.8(8) . . ?
 C12 C11 H11 120.6 . . ?
 C11 C10 S4 122.7(7) . . ?
 C11 C10 C15 120.9(8) . . ?
 C15 C10 S4 116.3(7) . . ?
 C15 C14 H14 120.3 . . ?
 C15 C14 C13 119.4(9) . . ?
 C13 C14 H14 120.3 . . ?
 C5 C6 H6 120.4 . . ?
 C7 C6 C5 119.3(9) . . ?
 C7 C6 H6 120.4 . . ?
 C11 C12 H12 120.1 . . ?
 C13 C12 C11 119.8(9) . . ?
 C13 C12 H12 120.1 . . ?
 C4 C9 H9 120.3 . . ?
 C4 C9 C8 119.5(9) . . ?
 C8 C9 H9 120.3 . . ?
 C10 C15 H15 120.3 . . ?
 C14 C15 C10 119.4(9) . . ?
 C14 C15 H15 120.3 . . ?
 C6 C7 H7 119.5 . . ?
 C6 C7 C8 121.1(9) . . ?
 C8 C7 H7 119.5 . . ?
 C9 C8 C7 119.1(9) . . ?
 C9 C8 H8 120.4 . . ?
 C7 C8 H8 120.4 . . ?
 C14 C13 H13 119.1 . . ?
 C12 C13 C14 121.7(9) . . ?
 C12 C13 H13 119.1 . . ?
 C11A C10A C9A 121.7(11) . . ?
 C11A C10A C24A 116.6(11) . . ?
 C9A C10A C24A 108.6(11) . . ?
 C13A C14A C15A 117.4(12) . . ?
 C13A C14A C27A 121.8(12) . . ?
 C27A C14A C15A 108.8(11) . . ?
 C16A C17A C29A 125.8(11) . . ?
 C16A C17A C18A 117.1(11) . . ?
 C29A C17A C18A 105.6(11) . . ?
 C17A C16A C15A 124.7(12) . . ?
 C17A C16A C28A 116.0(11) . . ?
 C15A C16A C28A 107.3(11) . . ?
 C30A C19A C20A 116.8(12) . . ?
 C30A C19A C18A 111.1(12) . . ?
 C18A C19A C20A 120.5(13) . . ?
 C22A C7A C6A 113.9(12) . . ?
 C22A C7A C8A 116.0(11) . . ?
 C6A C7A C8A 117.6(11) . . ?
 C28A C23A C8A 119.1(11) 2_566 . ?
 C28A C23A C24A 120.1(12) 2_566 . ?
 C24A C23A C8A 106.3(10) . . ?
 C13A C12A C2A 117.0(12) . . ?
 C11A C12A C2A 116.5(11) . . ?
 C11A C12A C13A 114.3(13) . . ?
 C2A C3A C4A 107.9(11) . . ?
 C15A C3A C2A 121.3(12) . . ?
 C15A C3A C4A 118.9(13) . . ?
 C3A C2A C12A 117.1(12) . . ?
 C1A C2A C12A 121.4(12) . . ?
 C1A C2A C3A 108.6(11) . . ?
 C19A C20A C6A 117.7(12) . . ?
 C21A C20A C19A 120.8(13) . . ?
 C21A C20A C6A 110.0(12) . . ?
 C30A C25A C26A 116.4(12) 2_566 . ?
 C30A C25A C11A 122.2(13) 2_566 . ?
 C11A C25A C26A 109.4(13) . . ?
 C3A C4A C5A 104.0(12) . . ?
 C18A C4A C3A 121.7(13) . . ?
 C18A C4A C5A 120.7(13) . . ?
 C7A C22A C21A 103.2(11) . . ?
 C27A C22A C7A 127.9(13) 2_566 . ?
 C27A C22A C21A 117.3(12) 2_566 . ?
 C14A C13A C12A 125.8(14) . . ?
 C14A C13A C26A 116.8(12) . . ?
 C12A C13A C26A 106.0(12) . . ?
 C6A C5A C4A 116.5(14) . . ?
 C6A C5A C1A 124.0(13) . . ?
 C1A C5A C4A 108.0(12) . . ?
 C7A C6A C20A 106.0(12) . . ?
 C5A C6A C7A 119.2(13) . . ?
 C5A C6A C20A 122.6(12) . . ?
 C16A C15A C14A 107.9(11) . . ?
 C3A C15A C14A 121.4(13) . . ?
 C3A C15A C16A 118.6(13) . . ?
 C7A C8A C23A 117.5(11) . . ?
 C9A C8A C7A 121.9(12) . . ?
 C9A C8A C23A 110.4(12) . . ?
 C25A C26A C13A 103.3(12) . . ?
 C21A C26A C25A 120.8(13) 2_566 . ?
 C21A C26A C13A 121.7(13) 2_566 . ?
 C19A C30A C29A 106.8(11) . . ?
 C25A C30A C19A 123.1(12) 2_566 . ?
 C25A C30A C29A 118.2(13) 2_566 . ?
 C23A C28A C16A 118.8(12) 2_566 . ?
 C23A C28A C27A 122.6(13) 2_566 . ?
 C27A C28A C16A 107.1(11) . . ?
 C17A C29A C30A 108.9(11) . . ?
 C24A C29A C17A 116.6(12) 2_566 . ?
 C24A C29A C30A 120.7(12) 2_566 . ?
 C12A C11A C10A 122.0(13) . . ?
 C12A C11A C25A 106.9(13) . . ?
 C25A C11A C10A 120.7(12) . . ?
 C20A C21A C22A 106.9(12) . . ?
 C26A C21A C20A 122.0(13) 2_566 . ?
 C26A C21A C22A 120.2(13) 2_566 . ?
 C10A C9A C1A 116.9(12) . . ?
 C8A C9A C10A 108.6(12) . . ?
 C8A C9A C1A 120.4(13) . . ?
 C2A C1A C5A 111.5(12) . . ?
 C2A C1A C9A 121.5(13) . . ?
 C5A C1A C9A 116.8(13) . . ?
 C19A C18A C17A 107.6(12) . . ?
 C4A C18A C17A 119.0(12) . . ?
 C4A C18A C19A 121.9(13) . . ?
 C23A C24A C10A 106.0(11) . . ?
 C29A C24A C10A 121.5(12) 2_566 . ?
 C29A C24A C23A 122.6(13) 2_566 . ?
 C22A C27A C14A 122.0(13) 2_566 . ?
 C22A C27A C28A 116.7(13) 2_566 . ?
 C28A C27A C14A 108.9(12) . . ?
 C29B C19B C20B 116.1(11) . . ?
 C18B C19B C29B 109.8(12) . . ?
 C18B C19B C20B 121.5(12) . . ?
 C19B C29B C28B 109.2(14) . . ?
 C30B C29B C19B 125.7(13) . . ?
 C30B C29B C28B 111.1(17) . . ?
 C8B C9B C10B 117.0(9) . . ?
 C26B C9B C8B 108.0 . . ?
 C26B C9B C10B 119.7(9) . . ?
 C9B C8B C7B 113.5(8) . . ?
 C24B C8B C9B 108.0 . . ?
 C24B C8B C7B 125.7(8) . . ?
 C8B C24B C25B 108.0 . . ?
 C23B C24B C8B 113.4(10) . . ?
 C23B C24B C25B 128.8(11) . . ?
 C24B C25B C26B 108.0 . . ?
 C16B C25B C24B 120(2) 2_755 . ?
 C16B C25B C26B 124(2) 2_755 . ?
 C9B C26B C25B 108.0 . . ?
 C9B C26B C27B 112.2(10) . . ?
 C25B C26B C27B 127.8(10) . . ?
 C19B C18B C17B 114.4(13) . . ?
 C19B C18B C27B 112.6(13) . 2_755 ?
 C27B C18B C17B 118.6(12) 2_755 . ?
 C10B C1B C2B 108.0 . . ?
 C6B C1B C10B 118.0(13) . . ?
 C6B C1B C2B 123.6(13) . . ?
 C1B C10B C9B 122.8(11) . . ?
 C1B C10B C11B 108.0 . . ?
 C11B C10B C9B 117.9(11) . . ?
 C12B C11B C10B 108.0 . . ?
 C28B C11B C10B 131.7(14) 2_755 . ?
 C28B C11B C12B 108.7(14) 2_755 . ?
 C11B C12B C13B 117.2(12) . . ?
 C2B C12B C11B 108.0 . . ?
 C2B C12B C13B 122.8(12) . . ?
 C12B C2B C1B 108.0 . . ?
 C3B C2B C1B 122.4(13) . . ?
 C3B C2B C12B 117.5(13) . . ?
 C17B C4B C3B 108.0 . . ?
 C5B C4B C3B 114.9(12) . . ?
 C5B C4B C17B 125.9(13) . . ?
 C2B C3B C4B 116.9(13) . . ?
 C2B C3B C15B 124.1(13) . . ?
 C15B C3B C4B 108.0 . . ?
 C16B C15B C3B 108.0 . . ?
 C14B C15B C3B 118.0(12) . . ?
 C14B C15B C16B 122.0(12) . . ?
 C25B C16B C15B 119(2) 2_755 . ?
 C25B C16B C17B 119(2) 2_755 . ?
 C15B C16B C17B 108.0 . . ?
 C4B C17B C18B 119.5(11) . . ?
 C4B C17B C16B 108.0 . . ?
 C16B C17B C18B 120.4(12) . . ?
 C6B C7B C8B 123.0(8) . . ?
 C6B C7B C21B 108.0 . . ?
 C21B C7B C8B 115.4(8) . . ?
 C1B C6B C7B 125.3(12) . . ?
 C1B C6B C5B 115.5(11) . . ?
 C5B C6B C7B 108.0 . . ?
 C4B C5B C6B 126.6(11) . . ?
 C4B C5B C20B 114.3(11) . . ?
 C6B C5B C20B 108.0 . . ?
 C5B C20B C19B 124.2(9) . . ?
 C5B C20B C21B 108.0 . . ?
 C21B C20B C19B 116.5(9) . . ?
 C20B C21B C7B 108.0 . . ?
 C22B C21B C7B 120.4(9) . . ?
 C22B C21B C20B 120.6(10) . . ?
 C26B C27B C18B 109.9(13) . 2_755 ?
 C26B C27B C28B 134.0(16) . 2_755 ?
 C28B C27B C18B 101.1(13) 2_755 2_755 ?
 C12B C13B C30B 128.7(17) . 2_755 ?
 C12B C13B C14B 115.7(15) . . ?
 C14B C13B C30B 102.0(18) . 2_755 ?
 C29B C28B C27B 107.1(16) . 2_755 ?
 C11B C28B C29B 136(3) 2_755 . ?
 C11B C28B C27B 102(2) 2_755 2_755 ?
 C29B C30B C13B 115.9(18) . 2_755 ?
 C29B C30B C22B 116.3(15) . . ?
 C22B C30B C13B 120.6(19) . 2_755 ?
 C24B C23B C22B 125.0(14) . . ?
 C24B C23B C14B 109.3(14) . 2_755 ?
 C22B C23B C14B 113.2(16) . 2_755 ?
 C21B C22B C23B 119.4(13) . . ?
 C30B C22B C21B 123.3(14) . . ?
 C30B C22B C23B 99.6(16) . . ?
 C15B C14B C13B 121.8(15) . . ?
 C15B C14B C23B 120.9(15) . 2_755 ?
 C13B C14B C23B 104.6(16) . 2_755 ?
 S4' C1' S2' 137.1(16) . . ?
 S1' C1' S3' 174.6(15) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C2 C3 S0AA 1.4(10) . . . . ?
 S1 C2 C3 S4 170.4(5) . . . . ?
 S4 C10 C15 C14 177.3(7) . . . . ?
 S3 C2 C3 S0AA -170.2(5) . . . . ?
 S3 C2 C3 S4 -1.2(12) . . . . ?
 S3 C4 C9 C8 -175.6(7) . . . . ?
 C2 S1 C1 S0AA 2.1(6) . . . . ?
 C2 S1 C1 C1 -176.0(11) . . . 2_665 ?
 C2 S3 C4 C5 21.9(9) . . . . ?
 C2 S3 C4 C9 -161.8(7) . . . . ?
 C3 S0AA C1 S1 -1.5(6) . . . . ?
 C3 S0AA C1 C1 176.6(11) . . . 2_665 ?
 C3 S4 C10 C11 -21.1(9) . . . . ?
 C3 S4 C10 C15 162.7(7) . . . . ?
 C1 S0AA C3 S4 -169.4(6) . . . . ?
 C1 S0AA C3 C2 0.1(8) . . . . ?
 C1 S1 C2 S3 169.9(6) . . . . ?
 C1 S1 C2 C3 -2.1(8) . . . . ?
 C5 C4 C9 C8 0.8(13) . . . . ?
 C5 C6 C7 C8 1.5(14) . . . . ?
 C4 S3 C2 S1 57.9(6) . . . . ?
 C4 S3 C2 C3 -130.6(8) . . . . ?
 C4 C5 C6 C7 -2.8(14) . . . . ?
 C4 C9 C8 C7 -2.2(14) . . . . ?
 C11 C10 C15 C14 1.1(14) . . . . ?
 C11 C12 C13 C14 -2.2(15) . . . . ?
 C10 S4 C3 S0AA -58.9(6) . . . . ?
 C10 S4 C3 C2 132.2(8) . . . . ?
 C10 C11 C12 C13 1.2(14) . . . . ?
 C6 C5 C4 S3 177.7(7) . . . . ?
 C6 C5 C4 C9 1.7(13) . . . . ?
 C6 C7 C8 C9 1.0(14) . . . . ?
 C12 C11 C10 S4 -176.7(7) . . . . ?
 C12 C11 C10 C15 -0.7(14) . . . . ?
 C15 C14 C13 C12 2.6(15) . . . . ?
 C13 C14 C15 C10 -2.0(14) . . . . ?
 C10A C9A C1A C2A 2.1(18) . . . . ?
 C10A C9A C1A C5A -140.1(12) . . . . ?
 C14A C13A C26A C25A 144.4(12) . . . . ?
 C14A C13A C26A C21A 4.5(19) . . . 2_566 ?
 C17A C16A C15A C14A -140.7(12) . . . . ?
 C17A C16A C15A C3A 2.4(19) . . . . ?
 C17A C16A C28A C23A 0.4(16) . . . 2_566 ?
 C17A C16A C28A C27A 144.7(11) . . . . ?
 C16A C17A C29A C30A -139.7(11) . . . . ?
 C16A C17A C29A C24A 1.2(17) . . . 2_566 ?
 C16A C17A C18A C19A 144.1(11) . . . . ?
 C16A C17A C18A C4A 0.2(16) . . . . ?
 C16A C28A C27A C14A -0.2(13) . . . . ?
 C16A C28A C27A C22A -143.4(12) . . . 2_566 ?
 C19A C20A C6A C7A 144.7(11) . . . . ?
 C19A C20A C6A C5A 2.9(17) . . . . ?
 C19A C20A C21A C22A -142.1(12) . . . . ?
 C19A C20A C21A C26A 2(2) . . . 2_566 ?
 C19A C30A C29A C17A -1.8(13) . . . . ?
 C19A C30A C29A C24A -140.9(12) . . . 2_566 ?
 C7A C22A C21A C20A -1.5(12) . . . . ?
 C7A C22A C21A C26A -146.3(12) . . . 2_566 ?
 C7A C8A C9A C10A 142.1(11) . . . . ?
 C7A C8A C9A C1A 3.6(19) . . . . ?
 C23A C8A C9A C10A -2.4(14) . . . . ?
 C23A C8A C9A C1A -140.9(12) . . . . ?
 C23A C28A C27A C14A 142.4(12) 2_566 . . . ?
 C23A C28A C27A C22A -0.7(19) 2_566 . . 2_566 ?
 C12A C2A C1A C5A 140.4(12) . . . . ?
 C12A C2A C1A C9A -3.6(19) . . . . ?
 C12A C13A C26A C25A -1.4(13) . . . . ?
 C12A C13A C26A C21A -141.3(13) . . . 2_566 ?
 C3A C2A C1A C5A 0.1(15) . . . . ?
 C3A C2A C1A C9A -143.9(12) . . . . ?
 C3A C4A C5A C6A 144.7(11) . . . . ?
 C3A C4A C5A C1A -0.2(13) . . . . ?
 C3A C4A C18A C17A 2.1(18) . . . . ?
 C3A C4A C18A C19A -136.5(13) . . . . ?
 C2A C12A C13A C14A 2.4(18) . . . . ?
 C2A C12A C13A C26A 144.1(11) . . . . ?
 C2A C12A C11A C10A 0.4(17) . . . . ?
 C2A C12A C11A C25A -144.7(11) . . . . ?
 C2A C3A C4A C5A 0.3(12) . . . . ?
 C2A C3A C4A C18A 140.9(12) . . . . ?
 C2A C3A C15A C14A -0.1(18) . . . . ?
 C2A C3A C15A C16A -138.1(13) . . . . ?
 C20A C19A C30A C25A 2.6(18) . . . 2_566 ?
 C20A C19A C30A C29A 144.4(11) . . . . ?
 C20A C19A C18A C17A -141.6(11) . . . . ?
 C20A C19A C18A C4A 1.1(19) . . . . ?
 C25A C30A C29A C17A 142.1(11) 2_566 . . . ?
 C25A C30A C29A C24A 3.1(18) 2_566 . . 2_566 ?
 C4A C3A C2A C12A -142.4(11) . . . . ?
 C4A C3A C2A C1A -0.3(13) . . . . ?
 C4A C3A C15A C14A 138.1(12) . . . . ?
 C4A C3A C15A C16A 0.1(18) . . . . ?
 C4A C5A C6A C7A -141.0(12) . . . . ?
 C4A C5A C6A C20A -3.9(17) . . . . ?
 C4A C5A C1A C2A 0.1(15) . . . . ?
 C4A C5A C1A C9A 145.9(12) . . . . ?
 C22A C7A C6A C20A -2.1(14) . . . . ?
 C22A C7A C6A C5A 141.2(12) . . . . ?
 C22A C7A C8A C23A 1.0(15) . . . . ?
 C22A C7A C8A C9A -141.2(12) . . . . ?
 C13A C14A C15A C16A 143.4(11) . . . . ?
 C13A C14A C15A C3A 1.5(17) . . . . ?
 C13A C14A C27A C22A -0.5(19) . . . 2_566 ?
 C13A C14A C27A C28A -141.3(12) . . . . ?
 C13A C12A C2A C3A -0.8(16) . . . . ?
 C13A C12A C2A C1A -137.9(13) . . . . ?
 C13A C12A C11A C10A 141.6(12) . . . . ?
 C13A C12A C11A C25A -3.5(15) . . . . ?
 C5A C4A C18A C17A 136.4(12) . . . . ?
 C5A C4A C18A C19A -2.2(19) . . . . ?
 C6A C7A C22A C21A 2.2(13) . . . . ?
 C6A C7A C22A C27A -138.9(14) . . . 2_566 ?
 C6A C7A C8A C23A 140.7(11) . . . . ?
 C6A C7A C8A C9A -1.4(17) . . . . ?
 C6A C20A C21A C22A 0.4(13) . . . . ?
 C6A C20A C21A C26A 144.3(13) . . . 2_566 ?
 C6A C5A C1A C2A -141.6(13) . . . . ?
 C6A C5A C1A C9A 4.3(19) . . . . ?
 C15A C14A C13A C12A -2.8(19) . . . . ?
 C15A C14A C13A C26A -141.0(12) . . . . ?
 C15A C14A C27A C22A 141.0(12) . . . 2_566 ?
 C15A C14A C27A C28A 0.2(13) . . . . ?
 C15A C16A C28A C23A -144.2(11) . . . 2_566 ?
 C15A C16A C28A C27A 0.2(13) . . . . ?
 C15A C3A C2A C12A -0.3(17) . . . . ?
 C15A C3A C2A C1A 141.9(12) . . . . ?
 C15A C3A C4A C5A -142.9(12) . . . . ?
 C15A C3A C4A C18A -2.3(18) . . . . ?
 C8A C7A C22A C21A 143.4(10) . . . . ?
 C8A C7A C22A C27A 2.3(18) . . . 2_566 ?
 C8A C7A C6A C20A -142.7(11) . . . . ?
 C8A C7A C6A C5A 0.7(16) . . . . ?
 C8A C23A C24A C10A -3.2(11) . . . . ?
 C8A C23A C24A C29A 142.6(12) . . . 2_566 ?
 C8A C9A C1A C2A 137.4(14) . . . . ?
 C8A C9A C1A C5A -4.9(19) . . . . ?
 C26A C25A C11A C10A -143.3(11) . . . . ?
 C26A C25A C11A C12A 2.3(14) . . . . ?
 C30A C19A C20A C6A -141.2(12) . . . . ?
 C30A C19A C20A C21A -1.5(18) . . . . ?
 C30A C19A C18A C17A 0.4(14) . . . . ?
 C30A C19A C18A C4A 143.1(12) . . . . ?
 C30A C25A C26A C13A -144.2(11) 2_566 . . . ?
 C30A C25A C26A C21A -3.8(18) 2_566 . . 2_566 ?
 C30A C25A C11A C10A -2.2(19) 2_566 . . . ?
 C30A C25A C11A C12A 143.4(12) 2_566 . . . ?
 C28A C16A C15A C14A 0.0(13) . . . . ?
 C28A C16A C15A C3A 143.1(12) . . . . ?
 C28A C23A C8A C7A -3.1(15) 2_566 . . . ?
 C28A C23A C8A C9A 143.1(12) 2_566 . . . ?
 C28A C23A C24A C10A -142.2(11) 2_566 . . . ?
 C28A C23A C24A C29A 3.5(17) 2_566 . . 2_566 ?
 C29A C17A C16A C15A 135.4(13) . . . . ?
 C29A C17A C16A C28A -2.3(16) . . . . ?
 C29A C17A C18A C19A -1.5(13) . . . . ?
 C29A C17A C18A C4A -145.5(12) . . . . ?
 C11A C10A C9A C8A -139.5(12) . . . . ?
 C11A C10A C9A C1A 0.6(17) . . . . ?
 C11A C10A C24A C23A 144.1(10) . . . . ?
 C11A C10A C24A C29A -2.2(16) . . . 2_566 ?
 C11A C12A C2A C3A 139.5(12) . . . . ?
 C11A C12A C2A C1A 2.4(17) . . . . ?
 C11A C12A C13A C14A -138.7(13) . . . . ?
 C11A C12A C13A C26A 3.1(15) . . . . ?
 C11A C25A C26A C13A -0.5(13) . . . . ?
 C11A C25A C26A C21A 139.8(13) . . . 2_566 ?
 C21A C20A C6A C7A 1.0(14) . . . . ?
 C21A C20A C6A C5A -140.8(12) . . . . ?
 C9A C10A C11A C12A -1.8(18) . . . . ?
 C9A C10A C11A C25A 138.6(13) . . . . ?
 C9A C10A C24A C23A 1.9(12) . . . . ?
 C9A C10A C24A C29A -144.3(12) . . . 2_566 ?
 C1A C5A C6A C7A -2.3(18) . . . . ?
 C1A C5A C6A C20A 134.8(14) . . . . ?
 C18A C17A C16A C15A -2.5(17) . . . . ?
 C18A C17A C16A C28A -140.2(11) . . . . ?
 C18A C17A C29A C30A 2.1(12) . . . . ?
 C18A C17A C29A C24A 143.0(11) . . . 2_566 ?
 C18A C19A C20A C6A -1.3(17) . . . . ?
 C18A C19A C20A C21A 138.4(13) . . . . ?
 C18A C19A C30A C25A -140.9(12) . . . 2_566 ?
 C18A C19A C30A C29A 0.8(14) . . . . ?
 C18A C4A C5A C6A 3.6(17) . . . . ?
 C18A C4A C5A C1A -141.3(13) . . . . ?
 C24A C10A C11A C12A -138.7(12) . . . . ?
 C24A C10A C11A C25A 1.8(16) . . . . ?
 C24A C10A C9A C8A 0.3(13) . . . . ?
 C24A C10A C9A C1A 140.4(11) . . . . ?
 C24A C23A C8A C7A -142.6(10) . . . . ?
 C24A C23A C8A C9A 3.6(13) . . . . ?
 C27A C14A C13A C12A 135.7(14) . . . . ?
 C27A C14A C13A C26A -2.5(18) . . . . ?
 C27A C14A C15A C16A -0.1(13) . . . . ?
 C27A C14A C15A C3A -142.0(12) . . . . ?
 C27A C22A C21A C20A 144.6(12) 2_566 . . . ?
 C27A C22A C21A C26A -0.2(18) 2_566 . . 2_566 ?
 C19B C29B C28B C11B -130(3) . . . 2_755 ?
 C19B C29B C28B C27B 0.4(18) . . . 2_755 ?
 C19B C29B C30B C13B 137.6(15) . . . 2_755 ?
 C19B C29B C30B C22B -13(3) . . . . ?
 C19B C18B C17B C4B -1.9(15) . . . . ?
 C19B C18B C17B C16B -140.0(11) . . . . ?
 C19B C20B C21B C7B -145.4(9) . . . . ?
 C19B C20B C21B C22B -1.3(13) . . . . ?
 C29B C19B C18B C17B 142.1(11) . . . . ?
 C29B C19B C18B C27B 2.8(14) . . . 2_755 ?
 C29B C19B C20B C5B -136.5(10) . . . . ?
 C29B C19B C20B C21B 2.7(13) . . . . ?
 C29B C30B C22B C21B 14(3) . . . . ?
 C29B C30B C22B C23B 149(2) . . . . ?
 C9B C8B C24B C25B 0.0 . . . . ?
 C9B C8B C24B C23B 149.1(12) . . . . ?
 C9B C8B C7B C6B -7.2(10) . . . . ?
 C9B C8B C7B C21B -142.9(7) . . . . ?
 C9B C26B C27B C18B 146.1(9) . . . 2_755 ?
 C9B C26B C27B C28B 17(2) . . . 2_755 ?
 C9B C10B C11B C12B -144.7(10) . . . . ?
 C9B C10B C11B C28B -6.8(18) . . . 2_755 ?
 C8B C9B C26B C25B 0.0 . . . . ?
 C8B C9B C26B C27B -146.0(9) . . . . ?
 C8B C9B C10B C1B -0.6(12) . . . . ?
 C8B C9B C10B C11B 138.5(9) . . . . ?
 C8B C24B C25B C26B 0.0 . . . . ?
 C8B C24B C25B C16B 148.9(19) . . . 2_755 ?
 C8B C24B C23B C22B -7(2) . . . . ?
 C8B C24B C23B C14B -146.0(10) . . . 2_755 ?
 C8B C7B C6B C1B 3.3(15) . . . . ?
 C8B C7B C6B C5B -138.4(9) . . . . ?
 C8B C7B C21B C20B 141.9(9) . . . . ?
 C8B C7B C21B C22B -2.2(12) . . . . ?
 C24B C8B C7B C6B 129.5(9) . . . . ?
 C24B C8B C7B C21B -6.2(10) . . . . ?
 C24B C25B C26B C9B 0.0 . . . . ?
 C24B C25B C26B C27B 139.0(11) . . . . ?
 C24B C23B C22B C21B 0(3) . . . . ?
 C24B C23B C22B C30B -138(2) . . . . ?
 C25B C24B C23B C22B 134.2(16) . . . . ?
 C25B C24B C23B C14B -4.8(18) . . . 2_755 ?
 C25B C26B C27B C18B 8.4(15) . . . 2_755 ?
 C25B C26B C27B C28B -121.0(19) . . . 2_755 ?
 C25B C16B C17B C18B 2.2(17) 2_755 . . . ?
 C25B C16B C17B C4B -140.1(16) 2_755 . . . ?
 C26B C9B C8B C24B 0.0 . . . . ?
 C26B C9B C8B C7B 144.1(8) . . . . ?
 C26B C9B C10B C1B -134.2(10) . . . . ?
 C26B C9B C10B C11B 4.9(11) . . . . ?
 C18B C19B C29B C28B -2.0(15) . . . . ?
 C18B C19B C29B C30B -138.0(19) . . . . ?
 C18B C19B C20B C5B 1.5(15) . . . . ?
 C18B C19B C20B C21B 140.7(11) . . . . ?
 C1B C10B C11B C12B 0.0 . . . . ?
 C1B C10B C11B C28B 137.9(17) . . . 2_755 ?
 C1B C2B C3B C4B -2.7(15) . . . . ?
 C1B C2B C3B C15B 136.9(13) . . . . ?
 C1B C6B C5B C4B -4.5(14) . . . . ?
 C1B C6B C5B C20B -145.9(12) . . . . ?
 C10B C9B C8B C24B -138.6(9) . . . . ?
 C10B C9B C8B C7B 5.5(10) . . . . ?
 C10B C9B C26B C25B 137.3(9) . . . . ?
 C10B C9B C26B C27B -8.7(11) . . . . ?
 C10B C1B C2B C12B 0.0 . . . . ?
 C10B C1B C2B C3B -141.4(14) . . . . ?
 C10B C1B C6B C7B 2.4(17) . . . . ?
 C10B C1B C6B C5B 141.6(9) . . . . ?
 C10B C11B C12B C2B 0.0 . . . . ?
 C10B C11B C12B C13B 143.9(12) . . . . ?
 C11B C12B C2B C1B 0.0 . . . . ?
 C11B C12B C2B C3B 143.6(13) . . . . ?
 C11B C12B C13B C30B -8(2) . . . 2_755 ?
 C11B C12B C13B C14B -140.9(12) . . . . ?
 C12B C2B C3B C4B -140.7(11) . . . . ?
 C12B C2B C3B C15B -1.1(18) . . . . ?
 C12B C13B C14B C15B 2(2) . . . . ?
 C12B C13B C14B C23B 144.2(13) . . . 2_755 ?
 C2B C1B C10B C9B 142.6(10) . . . . ?
 C2B C1B C10B C11B 0.0 . . . . ?
 C2B C1B C6B C7B -138.3(11) . . . . ?
 C2B C1B C6B C5B 0.9(14) . . . . ?
 C2B C12B C13B C30B 130.1(19) . . . 2_755 ?
 C2B C12B C13B C14B -2.8(18) . . . . ?
 C2B C3B C15B C16B -142.6(15) . . . . ?
 C2B C3B C15B C14B 0.8(18) . . . . ?
 C4B C3B C15B C16B 0.0 . . . . ?
 C4B C3B C15B C14B 143.4(12) . . . . ?
 C4B C5B C20B C19B -4.6(13) . . . . ?
 C4B C5B C20B C21B -146.7(12) . . . . ?
 C3B C4B C17B C18B -142.7(11) . . . . ?
 C3B C4B C17B C16B 0.0 . . . . ?
 C3B C4B C5B C6B 4.2(15) . . . . ?
 C3B C4B C5B C20B 143.5(9) . . . . ?
 C3B C15B C16B C25B 140.0(17) . . . 2_755 ?
 C3B C15B C16B C17B 0.0 . . . . ?
 C3B C15B C14B C13B -1.5(19) . . . . ?
 C3B C15B C14B C23B -137.2(14) . . . 2_755 ?
 C15B C16B C17B C18B 142.3(11) . . . . ?
 C15B C16B C17B C4B 0.0 . . . . ?
 C16B C25B C26B C9B -147.4(19) 2_755 . . . ?
 C16B C25B C26B C27B -8(2) 2_755 . . . ?
 C16B C15B C14B C13B 136.6(14) . . . . ?
 C16B C15B C14B C23B 1(2) . . . 2_755 ?
 C17B C4B C3B C2B 145.7(14) . . . . ?
 C17B C4B C3B C15B 0.0 . . . . ?
 C17B C4B C5B C6B -134.9(12) . . . . ?
 C17B C4B C5B C20B 4.4(16) . . . . ?
 C7B C8B C24B C25B -138.6(9) . . . . ?
 C7B C8B C24B C23B 10.5(13) . . . . ?
 C7B C6B C5B C4B 141.4(13) . . . . ?
 C7B C6B C5B C20B 0.0 . . . . ?
 C7B C21B C22B C30B 132.3(18) . . . . ?
 C7B C21B C22B C23B 5(2) . . . . ?
 C6B C1B C10B C9B -3.7(15) . . . . ?
 C6B C1B C10B C11B -146.3(14) . . . . ?
 C6B C1B C2B C12B 144.0(15) . . . . ?
 C6B C1B C2B C3B 2.6(16) . . . . ?
 C6B C7B C21B C20B 0.0 . . . . ?
 C6B C7B C21B C22B -144.2(12) . . . . ?
 C6B C5B C20B C19B 142.1(10) . . . . ?
 C6B C5B C20B C21B 0.0 . . . . ?
 C5B C4B C3B C2B -0.4(14) . . . . ?
 C5B C4B C3B C15B -146.1(14) . . . . ?
 C5B C4B C17B C18B -1.4(17) . . . . ?
 C5B C4B C17B C16B 141.3(15) . . . . ?
 C5B C20B C21B C7B 0.0 . . . . ?
 C5B C20B C21B C22B 144.1(12) . . . . ?
 C20B C19B C29B C28B 140.6(13) . . . . ?
 C20B C19B C29B C30B 5(2) . . . . ?
 C20B C19B C18B C17B 1.7(16) . . . . ?
 C20B C19B C18B C27B -137.5(11) . . . 2_755 ?
 C20B C21B C22B C30B -7(2) . . . . ?
 C20B C21B C22B C23B -134.3(14) . . . . ?
 C21B C7B C6B C1B 141.7(13) . . . . ?
 C21B C7B C6B C5B 0.0 . . . . ?
 C27B C18B C17B C4B 134.8(12) 2_755 . . . ?
 C27B C18B C17B C16B -3.3(15) 2_755 . . . ?
 C13B C12B C2B C1B -141.4(12) . . . . ?
 C13B C12B C2B C3B 2.1(17) . . . . ?
 C13B C30B C22B C21B -134.9(17) 2_755 . . . ?
 C13B C30B C22B C23B 0(2) 2_755 . . . ?
 C28B C29B C30B C13B 2(2) . . . 2_755 ?
 C28B C29B C30B C22B -148(2) . . . . ?
 C28B C11B C12B C2B -148.1(14) 2_755 . . . ?
 C28B C11B C12B C13B -4.2(15) 2_755 . . . ?
 C30B C29B C28B C11B 13(4) . . . 2_755 ?
 C30B C29B C28B C27B 143.2(17) . . . 2_755 ?
 C30B C13B C14B C15B -141.7(16) 2_755 . . . ?
 C30B C13B C14B C23B 0.0(17) 2_755 . . 2_755 ?
 C23B C24B C25B C26B -142.8(13) . . . . ?
 C23B C24B C25B C16B 6(2) . . . 2_755 ?
 C14B C15B C16B C25B -1.7(18) . . . 2_755 ?
 C14B C15B C16B C17B -141.7(13) . . . . ?
 C14B C23B C22B C21B 137.2(14) 2_755 . . . ?
 C14B C23B C22B C30B 0(2) 2_755 . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'




#==============================================================================

#     End of CIF

#==============================================================================


 
data_TTF1_C60_PhCl
_audit_creation_date              2015-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF7C60
_chemical_formula_moiety          'C30 H20 S8, 4(C30), C6 Cl'
_chemical_formula_sum             'C156 H20 Cl S8'
_chemical_formula_weight          2185.65
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.4255(7)
_cell_length_b                    20.8457(19)
_cell_length_c                    21.2111(11)
_cell_angle_alpha                 101.302(6)
_cell_angle_beta                  101.293(5)
_cell_angle_gamma                 100.743(7)
_cell_volume                      4310.0(6)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     3726
_cell_measurement_temperature     291.89(10)
_cell_measurement_theta_max       26.2420
_cell_measurement_theta_min       3.6900
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.313
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.74557
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.684
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              2202
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.12
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0863
_diffrn_reflns_av_unetI/netI      0.1486
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_number             38567
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          28.972
_diffrn_reflns_theta_min          3.351
_diffrn_ambient_temperature       291.89(10)
_diffrn_detector_area_resol_mean  16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -38.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946 -178.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00  -20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -38.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00    8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -19.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   28.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -19.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega  -18.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -99.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  8 omega    5.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   77.0000   90.0000 40
;
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0361690000
_diffrn_orient_matrix_UB_12       -0.0249302000
_diffrn_orient_matrix_UB_13       -0.0077447000
_diffrn_orient_matrix_UB_21       -0.0587303000
_diffrn_orient_matrix_UB_22       -0.0255358000
_diffrn_orient_matrix_UB_23       -0.0044899000
_diffrn_orient_matrix_UB_31       -0.0182803000
_diffrn_orient_matrix_UB_32       0.0001509000
_diffrn_orient_matrix_UB_33       -0.0339793000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6717
_reflns_number_total              19916
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          1.582
_refine_diff_density_min          -0.748
_refine_diff_density_rms          0.224
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.896
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1387
_refine_ls_number_reflns          19916
_refine_ls_number_restraints      1002
_refine_ls_R_factor_all           0.2272
_refine_ls_R_factor_gt            0.1825
_refine_ls_restrained_S_all       1.340
_refine_ls_shift/su_max           0.068
_refine_ls_shift/su_mean          0.025
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.3598
_refine_ls_wR_factor_ref          0.3695
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C1BA, Cl1}
{C7S, Cl2}
3. Restrained distances
 C11B-C22B
 2.84 with sigma of 0.02
 C10B-C23B
 2.84 with sigma of 0.02
 C27B-C26B
 2.84 with sigma of 0.02
 C12A-C10A
 2.84 with sigma of 0.02
 C20C-C22C
 2.84 with sigma of 0.02
 C21C-C3C
 2.84 with sigma of 0.02
 C19D-C30D
 2.84 with sigma of 0.02
 C21D-C18D
 2.84 with sigma of 0.02
 C18D-C19D
 1.42 with sigma of 0.02
 C19D-C20D = C21D-C30D
 1.42 with sigma of 0.02
 C22C-C4C = C3C-C20C
 1.42 with sigma of 0.02
 C10A-C4A = C3A-C12A
 1.42 with sigma of 0.02
 C10B-C26B = C22B-C23B = C27B-C11B
 1.42 with sigma of 0.02
 C7B-C8B
 1.42 with sigma of 0.02
 C8B-C28B
 1.42 with sigma of 0.02
 C28B-C24B
 1.42 with sigma of 0.02
 C21B-C20B
 1.42 with sigma of 0.02
 C20B-C15B
 1.42 with sigma of 0.02
 C15B-C14B
 1.42 with sigma of 0.02
 C4B-C6B
 1.42 with sigma of 0.02
 C4B-C3B
 1.42 with sigma of 0.02
 C3B-C9B
 1.42 with sigma of 0.02
 C4B-C10B
 2.84 with sigma of 0.02
 C3B-C11B
 2.84 with sigma of 0.02
 C9B-C6B
 2.84 with sigma of 0.02
 C14B-C21B
 2.84 with sigma of 0.02
 C22B-C15B
 2.84 with sigma of 0.02
 C20B-C26B
 2.84 with sigma of 0.02
 C27B-C28B
 2.84 with sigma of 0.02
 C24B-C7B
 2.84 with sigma of 0.02
 C23B-C8B
 2.84 with sigma of 0.02
 C13B-C16B = C17B-C14B = C15B-C12B
 2.84 with sigma of 0.02
 C15B-C16B
 1.42 with sigma of 0.02
 C16B-C17B
 1.42 with sigma of 0.02
 C17B-C12B
 1.42 with sigma of 0.02
 C12B-C13B
 1.42 with sigma of 0.02
 C2B-C3B
 1.42 with sigma of 0.02
 C2B-C13B = C3B-C12B
 2.84 with sigma of 0.02
 C19B-C25B
 2.84 with sigma of 0.02
 C30B-C21B
 2.84 with sigma of 0.02
 C19B-C30B
 1.42 with sigma of 0.02
 C30B-C19B
 1.42 with sigma of 0.02
 C21B-C30B
 2.84 with sigma of 0.02
 C19B-C25B
 2.84 with sigma of 0.02
 C29B-C25B
 2.84 with sigma of 0.02
 C29B-C28B
 1.42 with sigma of 0.02
 C11A-C17A
 1.42 with sigma of 0.02
 C17A-C21A
 1.42 with sigma of 0.02
 C21A-C26A
 1.42 with sigma of 0.02
 C10A-C11A
 1.42 with sigma of 0.02
 C11A-C26A
 2.84 with sigma of 0.02
 C10A-C21A
 2.84 with sigma of 0.02
 C13A-C17A = C15A-C11A = C12A-C16A = C20A-C25A = C23A-C21A = C26A-C22A = C9A-
 C5A = C4A-C8A = C10A-C7A
 2.84 with sigma of 0.02
 C15A-C13A
 1.42 with sigma of 0.02
 C13A-C12A
 1.42 with sigma of 0.02
 C12A-C11A
 1.42 with sigma of 0.02
 C11A-C17A
 1.42 with sigma of 0.02
 C17A-C16A
 1.42 with sigma of 0.02
 C16A-C15A
 1.42 with sigma of 0.02
 C20A-C21A
 1.42 with sigma of 0.02
 C21A-C26A
 1.42 with sigma of 0.02
 C26A-C25A
 1.42 with sigma of 0.02
 C25A-C23A
 1.42 with sigma of 0.02
 C23A-C22A
 1.42 with sigma of 0.02
 C22A-C20A
 1.42 with sigma of 0.02
 C10A-C4A
 1.42 with sigma of 0.02
 C4A-C5A
 1.42 with sigma of 0.02
 C5A-C7A
 1.42 with sigma of 0.02
 C7A-C8A
 1.42 with sigma of 0.02
 C9A-C8A
 1.42 with sigma of 0.02
 C10A-C9A
 1.42 with sigma of 0.02
 C3A-C2A
 1.42 with sigma of 0.02
 C2A-C1A
 1.42 with sigma of 0.02
 C1A-C6A
 1.42 with sigma of 0.02
 C6A-C5A
 1.42 with sigma of 0.02
 C29A-C30A
 1.42 with sigma of 0.02
 C30A-C7A
 1.42 with sigma of 0.02
 C28A-C27A
 1.42 with sigma of 0.02
 C5A-C2A = C4A-C1A = C3A-C6A = C27A-C30A = C28A-C7A = C8A-C29A
 2.84 with sigma of 0.02
 C13A-C14A
 1.42 with sigma of 0.02
 C19A-C18A
 1.42 with sigma of 0.02
 C30D-C28D
 1.42 with sigma of 0.02
 C28D-C27D
 1.42 with sigma of 0.02
 C27D-C26D
 1.42 with sigma of 0.02
 C26D-C25D
 1.42 with sigma of 0.02
 C25D-C24D
 1.42 with sigma of 0.02
 C24D-C30D
 1.42 with sigma of 0.02
 C21D-C30D
 1.42 with sigma of 0.02
 C21D-C20D
 1.42 with sigma of 0.02
 C20D-C19D
 1.42 with sigma of 0.02
 C19D-C18D
 1.42 with sigma of 0.02
 C18D-C28D
 1.42 with sigma of 0.02
 C6D-C5D
 1.42 with sigma of 0.02
 C5D-C23D
 1.42 with sigma of 0.02
 C23D-C21D
 1.42 with sigma of 0.02
 C29D-C20D
 1.42 with sigma of 0.02
 C29D-C6D
 1.42 with sigma of 0.02
 C5D-C20D = C21D-C6D = C29D-C23D
 2.84 with sigma of 0.02
 C19D-C30D = C21D-C18D = C20D-C28D
 2.84 with sigma of 0.02
 C28D-C25D = C24D-C27D = C30D-C26D
 2.84 with sigma of 0.02
 C19D-C16D = C15D-C18D = C17D-C14D
 2.84 with sigma of 0.02
 C18D-C17D
 1.42 with sigma of 0.02
 C17D-C16D
 1.42 with sigma of 0.02
 C16D-C15D
 1.42 with sigma of 0.02
 C15D-C14D
 1.42 with sigma of 0.02
 C15D-C11D
 1.42 with sigma of 0.02
 C11D-C10D
 1.42 with sigma of 0.02
 C11D-C9D
 1.42 with sigma of 0.02
 C10D-C12D
 1.42 with sigma of 0.02
 C12D-C13D
 1.42 with sigma of 0.02
 C13D-C11D = C10D-C14D = C12D-C15D
 2.84 with sigma of 0.02
 C6D-C12D = C13D-C7D = C29D-C8D
 2.84 with sigma of 0.02
 C12D-C8D
 1.42 with sigma of 0.02
 C8D-C7D
 1.42 with sigma of 0.02
 C7D-C6D
 1.42 with sigma of 0.02
 C2D-C1D = C4D-C3D
 1.42 with sigma of 0.02
 C1D-C4D
 2.84 with sigma of 0.02
 C1D-C8D
 2.84 with sigma of 0.02
 C1C-C7C = C8C-C5C = C6C-C9C
 2.84 with sigma of 0.02
 C30C-C1C = C14C-C9C = C12C-C2C
 2.84 with sigma of 0.02
 C14C-C20C = C2C-C16C = C15C-C3C
 2.84 with sigma of 0.02
 C3C-C21C = C19C-C4C = C22C-C20C
 2.84 with sigma of 0.02
 C4C-C26C = C23C-C5C = C6C-C22C
 2.84 with sigma of 0.02
 C9C-C1C = C5C-C6C = C7C-C8C
 1.42 with sigma of 0.02
 C1C-C5C = C6C-C7C = C8C-C9C
 1.42 with sigma of 0.02
 C1C-C2C = C14C-C30C = C12C-C9C
 1.42 with sigma of 0.02
 C2C-C14C = C30C-C12C = C9C-C1C
 1.42 with sigma of 0.02
 C2C-C3C = C20C-C16C = C15C-C14C
 1.42 with sigma of 0.02
 C3C-C20C = C16C-C15C = C14C-C2C
 1.42 with sigma of 0.02
 C20C-C19C = C21C-C22C = C4C-C3C
 1.42 with sigma of 0.02
 C3C-C20C = C19C-C21C = C22C-C4C
 1.42 with sigma of 0.02
 C4C-C22C = C23C-C26C = C6C-C5C
 1.42 with sigma of 0.02
 C5C-C4C = C22C-C23C = C26C-C6C
 1.42 with sigma of 0.02
 C7C-C8C
 1.42 with sigma of 0.02
 C7C-C6C
 1.42 with sigma of 0.02
 C8C-C9C
 1.42 with sigma of 0.02
 C30C-C13C
 1.42 with sigma of 0.02
 C16C-C17C
 1.42 with sigma of 0.02
 C19C-C18C
 1.42 with sigma of 0.02
 C15C-C13C
 2.84 with sigma of 0.02
 C13C-C11C
 2.84 with sigma of 0.02
 C28C-C23C
 2.84 with sigma of 0.02
 C28C-C27C
 1.42 with sigma of 0.02
 C28C-C25C
 2.45 with sigma of 0.02
 C4S-C6S
 1.42 with sigma of 0.02
 C4S-C2S
 1.42 with sigma of 0.02
 C17S-C6S
 1.42 with sigma of 0.02
 C17S-C2S
 1.42 with sigma of 0.02
 C1BA-C1S
 1.42 with sigma of 0.02
 C1BA-C8S
 1.42 with sigma of 0.02
 C5S-C7S
 1.42 with sigma of 0.02
 C7S-C3S
 1.42 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C16B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C10B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C13B) \\sim Ueq,
Uanis(C15B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C21B)
\\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C20B) \\sim Ueq,
Uanis(C17B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C6B)
\\sim Ueq, Uanis(C25B) \\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C7B)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C3A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C25A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C19D) \\sim Ueq, Uanis(C18D) \\sim Ueq, Uanis(C28D) \\sim Ueq,
Uanis(C17D) \\sim Ueq, Uanis(C27D) \\sim Ueq, Uanis(C30D) \\sim Ueq,
Uanis(C14D) \\sim Ueq, Uanis(C20D) \\sim Ueq, Uanis(C16D) \\sim Ueq,
Uanis(C26D) \\sim Ueq, Uanis(C24D) \\sim Ueq, Uanis(C21D) \\sim Ueq,
Uanis(C13D) \\sim Ueq, Uanis(C15D) \\sim Ueq, Uanis(C29D) \\sim Ueq,
Uanis(C25D) \\sim Ueq, Uanis(C22D) \\sim Ueq, Uanis(C23D) \\sim Ueq,
Uanis(C12D) \\sim Ueq, Uanis(C11D) \\sim Ueq, Uanis(C6D) \\sim Ueq, Uanis(C9D)
\\sim Ueq, Uanis(C5D) \\sim Ueq, Uanis(C8D) \\sim Ueq, Uanis(C10D) \\sim Ueq,
Uanis(C7D) \\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C2D) \\sim Ueq, Uanis(C4D)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C29C) \\sim Ueq, Uanis(C14C) \\sim Ueq,
Uanis(C30C) \\sim Ueq, Uanis(C15C) \\sim Ueq, Uanis(C2C) \\sim Ueq, Uanis(C12C)
\\sim Ueq, Uanis(C13C) \\sim Ueq, Uanis(C16C) \\sim Ueq, Uanis(C1C) \\sim Ueq,
Uanis(C3C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C20C)
\\sim Ueq, Uanis(C17C) \\sim Ueq, Uanis(C5C) \\sim Ueq, Uanis(C4C) \\sim Ueq,
Uanis(C8C) \\sim Ueq, Uanis(C10C) \\sim Ueq, Uanis(C19C) \\sim Ueq, Uanis(C18C)
\\sim Ueq, Uanis(C6C) \\sim Ueq, Uanis(C22C) \\sim Ueq, Uanis(C7C) \\sim Ueq,
Uanis(C21C) \\sim Ueq, Uanis(C26C) \\sim Ueq, Uanis(C23C) \\sim Ueq,
Uanis(C24C) \\sim Ueq, Uanis(C27C) \\sim Ueq, Uanis(C25C) \\sim Ueq,
Uanis(C28C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(Cl1)
\\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C17S) \\sim Ueq, Uanis(C2S) \\sim Ueq,
Uanis(C6S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C5S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1BA) = Uanis(Cl1)
Uanis(C7S) = Uanis(Cl2)
5. Others
 Fixed Sof: C1BA(0.5) C4S(0.5) C5S(0.5) C1S(0.5) Cl1(0.5) C3S(0.5) C8S(0.5)
 Cl2(0.5) C17S(0.5) C7S(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C28(H28), C27(H27), C26(H26), C12(H12), C11(H11),
 C10(H10), C9(H9), C8(H8), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
6.b Fitted pentagon refined as free rotating group:
 C17A(C16A,C19A,C20A,C21A), C10A(C4A,C3A,C12A,C11A), C27A(C8A,C9A,C26A,C25A),
 C18C(C19C,C20C,C16C,C17C), C9C(C8C,C10C,C11C,C12C), C26B(C14B,C13B,C9B,C10B),
 C27B(C7B,C5B,C6B,C11B), C24B(C25B,C21B,C22B,C23B), C18B(C16B,C15B,C20B,C19B),
 C6D(C7D,C2D,C3D,C5D), C19D(C14D,C13D,C29D,C20D), C7C(C6C,C26C,C27C,C29C),
 C22D(C24D,C30D,C21D,C23D), C1C(C5C,C4C,C3C,C2C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S6 S 0.9517(4) 0.32567(18) 0.22548(17) 0.0523(11) Uani 1 1 d . . . . .
 S1 S 1.1185(4) 0.21712(16) 0.07905(16) 0.0400(9) Uani 1 1 d . . . . .
 S3 S 0.8803(4) 0.28241(17) -0.07960(15) 0.0412(9) Uani 1 1 d . . . . .
 S2 S 0.9346(4) 0.30979(17) 0.07914(16) 0.0415(9) Uani 1 1 d . . . . .
 S4 S 1.0649(4) 0.19061(17) -0.07930(15) 0.0425(10) Uani 1 1 d . . . . .
 S7 S 0.8487(4) 0.2751(2) -0.22501(17) 0.0517(11) Uani 1 1 d . . . . .
 S5 S 1.1518(4) 0.2249(2) 0.22552(18) 0.0530(11) Uani 1 1 d . . . . .
 S8 S 1.0506(4) 0.17438(18) -0.22520(18) 0.0517(11) Uani 1 1 d . . . . .
 C4 C 0.9835(14) 0.2453(6) -0.0352(5) 0.037(3) Uani 1 1 d . . . . .
 C25 C 1.0250(13) 0.0866(6) -0.2330(5) 0.032(3) Uani 1 1 d . . . . .
 C30 C 0.9321(14) 0.0521(7) -0.2073(6) 0.046(3) Uani 1 1 d . . . . .
 H30 H 0.8834 0.0746 -0.1819 0.055 Uiso 1 1 calc R . . . .
 C29 C 0.9107(17) -0.0209(7) -0.2204(6) 0.052(4) Uani 1 1 d . . . . .
 H29 H 0.8490 -0.0453 -0.2026 0.062 Uiso 1 1 calc R . . . .
 C28 C 0.9805(15) -0.0531(8) -0.2585(7) 0.052(4) Uani 1 1 d . . . . .
 H28 H 0.9699 -0.0995 -0.2659 0.063 Uiso 1 1 calc R . . . .
 C27 C 1.0733(18) -0.0132(8) -0.2877(7) 0.067(5) Uani 1 1 d . . . . .
 H27 H 1.1159 -0.0349 -0.3172 0.080 Uiso 1 1 calc R . . . .
 C26 C 1.0979(14) 0.0549(6) -0.2722(5) 0.037(3) Uani 1 1 d . . . . .
 H26 H 1.1628 0.0801 -0.2877 0.044 Uiso 1 1 calc R . . . .
 C1 C 1.0127(13) 0.2572(6) 0.0321(7) 0.043(3) Uani 1 1 d . . . . .
 C6 C 0.9936(12) 0.2047(7) -0.1550(6) 0.037(3) Uani 1 1 d . . . . .
 C2 C 1.0913(14) 0.2531(6) 0.1573(5) 0.036(3) Uani 1 1 d . . . . .
 C3 C 1.0033(16) 0.2940(7) 0.1558(7) 0.049(4) Uani 1 1 d . . . . .
 C7 C 1.3280(15) 0.2385(6) 0.2343(6) 0.044(4) Uani 1 1 d . . . . .
 C12 C 1.3928(16) 0.2046(6) 0.2733(5) 0.042(4) Uani 1 1 d . . . . .
 H12 H 1.3468 0.1725 0.2909 0.051 Uiso 1 1 calc R . . . .
 C11 C 1.5283(16) 0.2202(8) 0.2851(7) 0.049(4) Uani 1 1 d . . . . .
 H11 H 1.5722 0.2007 0.3161 0.059 Uiso 1 1 calc R . . . .
 C10 C 1.6061(15) 0.2580(7) 0.2600(7) 0.054(4) Uani 1 1 d . . . . .
 H10 H 1.6979 0.2602 0.2671 0.065 Uiso 1 1 calc R . . . .
 C9 C 1.5416(16) 0.2958(6) 0.2206(6) 0.042(3) Uani 1 1 d . . . . .
 H9 H 1.5921 0.3265 0.2032 0.050 Uiso 1 1 calc R . . . .
 C8 C 1.4044(16) 0.2871(6) 0.2083(7) 0.047(4) Uani 1 1 d . . . . .
 H8 H 1.3615 0.3125 0.1834 0.057 Uiso 1 1 calc R . . . .
 C5 C 0.9075(14) 0.2463(6) -0.1570(6) 0.039(3) Uani 1 1 d . . . . .
 C19 C 0.6736(13) 0.2618(6) -0.2356(6) 0.035(3) Uani 1 1 d . . . . .
 C20 C 0.5976(14) 0.2194(6) -0.2067(5) 0.038(3) Uani 1 1 d . . . . .
 H20 H 0.6390 0.1970 -0.1778 0.045 Uiso 1 1 calc R . . . .
 C21 C 0.4639(18) 0.2112(8) -0.2212(7) 0.056(4) Uani 1 1 d . . . . .
 H21 H 0.4132 0.1798 -0.2047 0.067 Uiso 1 1 calc R . . . .
 C22 C 0.4024(19) 0.2442(8) -0.2566(7) 0.061(5) Uani 1 1 d . . . . .
 H22 H 0.3097 0.2377 -0.2627 0.074 Uiso 1 1 calc R . . . .
 C23 C 0.4720(16) 0.2915(5) -0.2877(6) 0.039(3) Uani 1 1 d . . . . .
 H23 H 0.4289 0.3155 -0.3142 0.047 Uiso 1 1 calc R . . . .
 C24 C 0.6088(13) 0.2969(6) -0.2735(6) 0.035(3) Uani 1 1 d . . . . .
 H24 H 0.6605 0.3267 -0.2912 0.043 Uiso 1 1 calc R . . . .
 C13 C 0.9774(14) 0.4147(6) 0.2350(6) 0.037(3) Uani 1 1 d . . . . .
 C14 C 1.0676(15) 0.4511(7) 0.2075(6) 0.043(3) Uani 1 1 d . . . . .
 H14 H 1.1139 0.4300 0.1796 0.051 Uiso 1 1 calc R . . . .
 C15 C 1.0845(15) 0.5173(8) 0.2229(7) 0.053(4) Uani 1 1 d . . . . .
 H15 H 1.1499 0.5425 0.2076 0.064 Uiso 1 1 calc R . . . .
 C16 C 1.0148(14) 0.5509(7) 0.2586(7) 0.050(4) Uani 1 1 d . . . . .
 H16 H 1.0255 0.5970 0.2638 0.060 Uiso 1 1 calc R . . . .
 C17 C 0.9267(13) 0.5160(7) 0.2877(6) 0.040(3) Uani 1 1 d . . . . .
 H17 H 0.8825 0.5380 0.3161 0.048 Uiso 1 1 calc R . . . .
 C18 C 0.9074(16) 0.4475(8) 0.2727(7) 0.055(4) Uani 1 1 d . . . . .
 H18 H 0.8437 0.4224 0.2890 0.066 Uiso 1 1 calc R . . . .
 C1A C 1.221(2) 0.4522(10) -0.1373(11) 0.111(8) Uani 1 1 d D U . . .
 C29A C 1.659(3) 0.5016(11) -0.1287(13) 0.125(9) Uani 1 1 d D U . . .
 C17A C 1.4771(15) 0.3601(7) 0.0685(7) 0.111(8) Uani 1 1 d D U . . .
 C16A C 1.4614(15) 0.4105(9) 0.1202(8) 0.124(8) Uani 1 1 d DG U . . .
 C19A C 1.5889(19) 0.4555(7) 0.1495(6) 0.112(8) Uani 1 1 d DG U . . .
 C20A C 1.6833(13) 0.4329(8) 0.1159(7) 0.114(8) Uani 1 1 d DG U . . .
 C21A C 1.6143(16) 0.3739(8) 0.0658(6) 0.125(9) Uani 1 1 d DG U . . .
 C22A C 1.793(3) 0.4784(15) 0.1083(13) 0.24(2) Uani 1 1 d D U . . .
 C23A C 1.8257(18) 0.4696(8) 0.0451(9) 0.088(6) Uani 1 1 d D U . . .
 C10A C 1.4175(12) 0.3261(8) -0.0568(8) 0.106(7) Uani 1 1 d D U . . .
 C4A C 1.3187(16) 0.3415(9) -0.1041(6) 0.137(10) Uani 1 1 d DG U . . .
 C3A C 1.2233(15) 0.3642(9) -0.0713(9) 0.118(8) Uani 1 1 d DG U . . .
 C12A C 1.2632(17) 0.3629(11) -0.0037(7) 0.185(14) Uani 1 1 d DG U . . .
 C11A C 1.3833(16) 0.3393(11) 0.0053(6) 0.209(17) Uani 1 1 d DG U . . .
 C27A C 1.7157(14) 0.4200(7) -0.0733(7) 0.132(9) Uani 1 1 d D U . . .
 C8A C 1.5915(14) 0.3722(7) -0.1026(5) 0.086(6) Uani 1 1 d DG U . . .
 C9A C 1.5569(11) 0.3385(6) -0.0541(7) 0.084(6) Uani 1 1 d DG U . . .
 C26A C 1.6597(14) 0.3654(7) 0.0051(5) 0.082(6) Uani 1 1 d DG U . . .
 C25A C 1.7579(11) 0.4158(6) -0.0067(6) 0.085(6) Uani 1 1 d DG U . . .
 C2A C 1.1726(19) 0.4186(10) -0.0909(9) 0.085(6) Uani 1 1 d D U . . .
 C5A C 1.371(2) 0.3754(14) -0.1483(11) 0.166(12) Uani 1 1 d D U . . .
 C7A C 1.508(2) 0.3969(13) -0.1474(13) 0.190(15) Uani 1 1 d D U . . .
 C14C C 0.779(2) 1.0408(7) 0.6331(9) 0.108(8) Uani 1 1 d D U . . .
 C18C C 0.7546(16) 0.9797(8) 0.4167(5) 0.093(6) Uani 1 1 d D U . . .
 C19C C 0.7566(14) 0.9276(6) 0.4509(6) 0.082(6) Uani 1 1 d DG U . . .
 C20C C 0.8134(13) 0.9580(6) 0.5193(6) 0.089(6) Uani 1 1 d DG U . . .
 C16C C 0.8465(16) 1.0288(6) 0.5273(6) 0.117(8) Uani 1 1 d DG U . . .
 C17C C 0.8102(19) 1.0422(6) 0.4639(8) 0.123(9) Uani 1 1 d DG U . . .
 C9C C 0.5352(15) 0.9745(7) 0.6616(8) 0.188(14) Uani 1 1 d D U . . .
 C8C C 0.3932(15) 0.9570(7) 0.6373(8) 0.098(7) Uani 1 1 d DG U . . .
 C10C C 0.3491(14) 1.0173(10) 0.6359(10) 0.171(13) Uani 1 1 d G U . . .
 C11C C 0.4638(19) 1.0721(7) 0.6594(11) 0.196(15) Uani 1 1 d DG U . . .
 C12C C 0.5788(14) 1.0456(7) 0.6753(7) 0.084(6) Uani 1 1 d DG U . . .
 C25C C 0.420(3) 0.8519(14) 0.3827(14) 0.136(10) Uani 1 1 d D U . . .
 C24C C 0.558(2) 0.8808(9) 0.3757(9) 0.075(5) Uani 1 1 d . U . . .
 C21C C 0.6429(15) 0.8741(7) 0.4286(6) 0.064(4) Uani 1 1 d D U . . .
 C22C C 0.5944(16) 0.8441(9) 0.4754(6) 0.108(7) Uani 1 1 d D U . . .
 C23C C 0.4501(16) 0.8244(8) 0.4543(7) 0.083(5) Uani 1 1 d D U . . .
 C26B C 0.2376(11) 0.0824(6) 0.0035(6) 0.082(6) Uani 1 1 d D U . . .
 C14B C 0.2707(14) 0.0754(6) 0.0696(6) 0.132(9) Uani 1 1 d DG U . . .
 C13B C 0.3955(14) 0.1213(7) 0.1028(5) 0.098(7) Uani 1 1 d DG U . . .
 C9B C 0.4396(12) 0.1566(6) 0.0573(7) 0.115(8) Uani 1 1 d DG U . . .
 C10B C 0.3420(14) 0.1326(6) -0.0041(5) 0.073(5) Uani 1 1 d DG U . . .
 C27B C 0.3176(14) 0.0666(7) -0.1191(7) 0.114(8) Uani 1 1 d D U . . .
 C7B C 0.418(2) 0.0469(7) -0.1504(7) 0.134(9) Uani 1 1 d DG U . . .
 C5B C 0.5424(15) 0.0929(9) -0.1175(9) 0.138(9) Uani 1 1 d G U . . .
 C6B C 0.5196(15) 0.1409(8) -0.0660(7) 0.128(9) Uani 1 1 d DG U . . .
 C11B C 0.3806(16) 0.1247(7) -0.0670(6) 0.098(6) Uani 1 1 d DG U . . .
 C24B C 0.2032(17) -0.0481(8) -0.1363(7) 0.119(8) Uani 1 1 d D U . . .
 C25B C 0.163(2) -0.0841(6) -0.0904(8) 0.175(13) Uani 1 1 d DG U . . .
 C21B C 0.1453(18) -0.0372(8) -0.0363(6) 0.147(11) Uani 1 1 d DG U . . .
 C22B C 0.1749(17) 0.0278(6) -0.0487(7) 0.103(7) Uani 1 1 d DG U . . .
 C23B C 0.2107(17) 0.0211(7) -0.1105(7) 0.139(10) Uani 1 1 d DG U . . .
 C4B C 0.616(2) 0.1696(17) -0.0065(10) 0.171(13) Uani 1 1 d D U . . .
 C3B C 0.5771(17) 0.1747(10) 0.0542(9) 0.102(7) Uani 1 1 d D U . . .
 C2B C 0.672(2) 0.1595(15) 0.1066(14) 0.155(12) Uani 1 1 d D U . . .
 C1B C 0.785(3) 0.1390(14) 0.0739(14) 0.135(10) Uani 1 1 d . U . . .
 C18B C 0.3349(19) -0.0761(9) 0.1035(9) 0.158(11) Uani 1 1 d . U . . .
 C16B C 0.3353(17) -0.0077(8) 0.1288(7) 0.118(8) Uani 1 1 d DG U . . .
 C15B C 0.2412(18) 0.0111(7) 0.0821(8) 0.158(12) Uani 1 1 d DG U . . .
 C20B C 0.1827(16) -0.0455(8) 0.0278(7) 0.113(8) Uani 1 1 d DG U . . .
 C19B C 0.241(2) -0.0995(7) 0.0410(8) 0.157(12) Uani 1 1 d DG U . . .
 C1BA C 0.9439(11) 0.2224(5) 0.3877(5) 0.115(3) Uani 0.5 1 d D U P A 2
 C4S C 1.002(11) 0.248(6) 0.533(3) 0.37(7) Uani 0.5 1 d D U P B 2
 C18D C 0.7507(15) 0.4284(7) 0.4504(7) 0.088(6) Uani 1 1 d D U . . .
 C28D C 0.8119(15) 0.4544(7) 0.5196(7) 0.071(5) Uani 1 1 d D U . . .
 C6S C 1.079(2) 0.2126(9) 0.4978(10) 0.078(5) Uani 1 1 d D U . . .
 C4D C 0.403(2) 0.4541(10) 0.6364(9) 0.096(7) Uani 1 1 d D U . . .
 C26D C 0.834(3) 0.5683(9) 0.5889(11) 0.122(9) Uani 1 1 d D U . . .
 C25D C 0.777(2) 0.5377(8) 0.6334(9) 0.097(7) Uani 1 1 d D U . . .
 C5S C 1.088(7) 0.226(2) 0.564(3) 0.15(2) Uani 0.5 1 d D U P B 1
 C1S C 0.892(3) 0.2655(11) 0.4320(12) 0.041(6) Uani 0.5 1 d D U P A 2
 C2S C 0.925(2) 0.2893(10) 0.5051(10) 0.090(6) Uani 1 1 d D U . . .
 Cl1 Cl 0.9439(11) 0.2224(5) 0.3877(5) 0.115(3) Uani 0.5 1 d . U P B 1
 C8D C 0.214(2) 0.3718(12) 0.4141(9) 0.117(8) Uani 1 1 d D U . . .
 C3S C 0.978(4) 0.3123(19) 0.5789(18) 0.088(12) Uani 0.5 1 d D U P B 1
 C6D C 0.3601(17) 0.3327(12) 0.4925(8) 0.25(2) Uani 1 1 d D U . . .
 C7D C 0.2403(16) 0.3551(14) 0.4755(9) 0.176(13) Uani 1 1 d DG U . . .
 C2D C 0.224(2) 0.3962(12) 0.5338(13) 0.28(2) Uani 1 1 d DG U . . .
 C3D C 0.333(2) 0.3991(11) 0.5868(9) 0.29(2) Uani 1 1 d DG U . . .
 C5D C 0.4176(14) 0.3598(11) 0.5613(8) 0.111(8) Uani 1 1 d DG U . . .
 C12D C 0.2922(19) 0.3620(14) 0.3668(11) 0.167(13) Uani 1 1 d D U . . .
 C8S C 1.027(4) 0.192(2) 0.426(2) 0.112(15) Uani 0.5 1 d D U P A 2
 C9D C 0.451(5) 0.5248(12) 0.342(2) 0.211(17) Uani 1 1 d D U . . .
 Cl2 Cl 1.0592(13) 0.2774(6) 0.6123(6) 0.131(4) Uani 0.5 1 d . U P B 2
 C24A C 1.848(3) 0.5364(13) 0.0408(13) 0.109(8) Uani 1 1 d . U . . .
 C12B C 0.494(2) 0.1013(12) 0.1446(12) 0.179(14) Uani 1 1 d D U . . .
 C30C C 0.693(2) 1.0843(8) 0.6586(10) 0.098(7) Uani 1 1 d D U . . .
 C15C C 0.867(3) 1.0645(10) 0.5941(12) 0.25(2) Uani 1 1 d D U . . .
 C19D C 0.6443(10) 0.3724(6) 0.4288(5) 0.067(5) Uani 1 1 d D U . . .
 C14D C 0.5373(13) 0.3724(6) 0.3758(5) 0.080(5) Uani 1 1 d DG U . . .
 C13D C 0.4145(10) 0.3431(8) 0.3893(7) 0.194(15) Uani 1 1 d DG U . . .
 C29D C 0.4456(12) 0.3248(7) 0.4507(7) 0.114(8) Uani 1 1 d DG U . . .
 C20D C 0.5876(13) 0.3429(6) 0.4751(5) 0.084(6) Uani 1 1 d DG U . . .
 C7C C 0.3428(17) 0.8995(9) 0.5867(7) 0.141(10) Uani 1 1 d D U . . .
 C6C C 0.4208(12) 0.8570(9) 0.5601(8) 0.137(10) Uani 1 1 d DG U . . .
 C26C C 0.3571(16) 0.8283(10) 0.4921(8) 0.229(19) Uani 1 1 d DG U . . .
 C27C C 0.2396(17) 0.8530(11) 0.4767(7) 0.127(9) Uani 1 1 d DG U . . .
 C29C C 0.2307(17) 0.8970(9) 0.5352(11) 0.169(13) Uani 1 1 d G U . . .
 C27D C 0.856(2) 0.5266(8) 0.5346(9) 0.090(6) Uani 1 1 d D U . . .
 C17D C 0.7586(16) 0.4811(8) 0.4161(8) 0.076(5) Uani 1 1 d D U . . .
 C13A C 1.239(3) 0.4106(17) 0.0483(15) 0.223(19) Uani 1 1 d D U . . .
 C28A C 1.764(2) 0.4845(10) -0.0819(12) 0.116(8) Uani 1 1 d D U . . .
 C1D C 0.188(3) 0.4575(12) 0.5324(11) 0.158(12) Uani 1 1 d D U . . .
 C22D C 0.6124(15) 0.4379(7) 0.6368(6) 0.106(7) Uani 1 1 d . U . . .
 C24D C 0.7353(14) 0.4687(5) 0.6243(6) 0.093(6) Uani 1 1 d DG U . . .
 C30D C 0.7554(11) 0.4263(6) 0.5677(5) 0.076(5) Uani 1 1 d DG U . . .
 C21D C 0.6448(14) 0.3694(5) 0.5452(5) 0.092(6) Uani 1 1 d DG U . . .
 C23D C 0.5565(11) 0.3766(7) 0.5879(6) 0.086(6) Uani 1 1 d DG U . . .
 C18A C 1.596(3) 0.5237(11) 0.1721(13) 0.133(10) Uani 1 1 d D U . . .
 C29B C 0.372(3) -0.1238(13) -0.1459(13) 0.129(9) Uani 1 1 d D U . . .
 C15D C 0.536(2) 0.4252(12) 0.3409(12) 0.170(13) Uani 1 1 d D U . . .
 C30A C 1.532(2) 0.4582(12) -0.1659(11) 0.125(9) Uani 1 1 d D U . . .
 C17B C 0.4569(19) 0.0404(9) 0.1644(9) 0.096(6) Uani 1 1 d D U . . .
 C10D C 0.298(2) 0.4106(14) 0.3289(16) 0.175(13) Uani 1 1 d D U . . .
 C15A C 1.340(3) 0.435(2) 0.1087(15) 0.228(19) Uani 1 1 d D U . . .
 C11D C 0.4168(18) 0.4537(8) 0.3262(7) 0.068(5) Uani 1 1 d D U . . .
 C1C C 0.6259(12) 0.9416(6) 0.6389(5) 0.088(6) Uani 1 1 d D U . . .
 C5C C 0.5620(10) 0.8810(6) 0.5901(6) 0.088(6) Uani 1 1 d DG U . . .
 C4C C 0.6436(13) 0.8718(5) 0.5443(5) 0.079(5) Uani 1 1 d DG U . . .
 C3C C 0.7580(11) 0.9267(6) 0.5648(5) 0.092(6) Uani 1 1 d DG U . . .
 C2C C 0.7471(11) 0.9699(5) 0.6233(5) 0.078(5) Uani 1 1 d DG U . . .
 C8B C 0.403(3) -0.0227(10) -0.1755(14) 0.152(11) Uani 1 1 d D U . . .
 C16D C 0.646(3) 0.4815(13) 0.3664(15) 0.189(14) Uani 1 1 d D U . . .
 C17S C 0.991(3) 0.2489(15) 0.4697(14) 0.061(8) Uani 0.5 1 d D U P B 1
 C6A C 1.305(4) 0.4224(19) -0.1718(17) 0.227(19) Uani 1 1 d D U . . .
 C28C C 0.216(2) 0.8708(14) 0.4149(11) 0.134(10) Uani 1 1 d D U . . .
 C30B C 0.255(3) -0.1469(11) -0.0125(11) 0.142(11) Uani 1 1 d D U . . .
 C13C C 0.694(3) 1.1432(14) 0.6314(18) 0.209(17) Uani 1 1 d D U . . .
 C28B C 0.304(2) -0.0728(9) -0.1605(11) 0.121(9) Uani 1 1 d D U . . .
 C14A C 1.179(3) 0.4607(15) 0.0237(15) 0.139(10) Uani 1 1 d D U . . .
 C7S C 1.0592(13) 0.2774(6) 0.6123(6) 0.131(4) Uani 0.5 1 d D . P B 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S6 C3 1.724(14) . ?
 S6 C13 1.789(13) . ?
 S1 C1 1.773(11) . ?
 S1 C2 1.782(11) . ?
 S3 C4 1.686(14) . ?
 S3 C5 1.767(12) . ?
 S2 C1 1.756(14) . ?
 S2 C3 1.762(15) . ?
 S4 C4 1.776(12) . ?
 S4 C6 1.737(12) . ?
 S7 C5 1.717(13) . ?
 S7 C19 1.756(13) . ?
 S5 C2 1.717(12) . ?
 S5 C7 1.772(15) . ?
 S8 C25 1.770(11) . ?
 S8 C6 1.756(13) . ?
 C4 C1 1.362(17) . ?
 C25 C30 1.361(16) . ?
 C25 C26 1.388(16) . ?
 C30 H30 0.9300 . ?
 C30 C29 1.457(18) . ?
 C29 H29 0.9300 . ?
 C29 C28 1.35(2) . ?
 C28 H28 0.9300 . ?
 C28 C27 1.47(2) . ?
 C27 H27 0.9300 . ?
 C27 C26 1.355(19) . ?
 C26 H26 0.9300 . ?
 C6 C5 1.360(18) . ?
 C2 C3 1.364(18) . ?
 C7 C12 1.352(18) . ?
 C7 C8 1.434(19) . ?
 C12 H12 0.9300 . ?
 C12 C11 1.350(19) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.287(19) . ?
 C10 H10 0.9300 . ?
 C10 C9 1.417(18) . ?
 C9 H9 0.9300 . ?
 C9 C8 1.374(19) . ?
 C8 H8 0.9300 . ?
 C19 C20 1.388(15) . ?
 C19 C24 1.355(17) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.34(2) . ?
 C21 H21 0.9300 . ?
 C21 C22 1.275(19) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.453(19) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.377(18) . ?
 C24 H24 0.9300 . ?
 C13 C14 1.386(17) . ?
 C13 C18 1.357(18) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.326(19) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.338(19) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.379(19) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.368(19) . ?
 C18 H18 0.9300 . ?
 C1A C22A 1.50(4) 2_865 ?
 C1A C2A 1.431(16) . ?
 C1A C6A 1.399(18) . ?
 C29A C28A 1.47(3) . ?
 C29A C30A 1.433(17) . ?
 C29A C15A 1.31(3) 2_865 ?
 C17A C16A 1.4200 . ?
 C17A C21A 1.4200 . ?
 C17A C11A 1.429(10) . ?
 C16A C19A 1.4200 . ?
 C16A C15A 1.440(18) . ?
 C19A C20A 1.4200 . ?
 C19A C18A 1.391(17) . ?
 C20A C21A 1.4200 . ?
 C20A C22A 1.396(17) . ?
 C21A C26A 1.447(11) . ?
 C22A C1A 1.50(4) 2_865 ?
 C22A C23A 1.434(17) . ?
 C23A C25A 1.372(14) . ?
 C23A C24A 1.39(3) . ?
 C10A C4A 1.4200 . ?
 C10A C11A 1.4200 . ?
 C10A C9A 1.416(11) . ?
 C4A C3A 1.4200 . ?
 C4A C5A 1.413(16) . ?
 C3A C12A 1.4200 . ?
 C3A C2A 1.436(15) . ?
 C12A C11A 1.4200 . ?
 C12A C13A 1.429(17) . ?
 C27A C8A 1.4200 . ?
 C27A C25A 1.4200 . ?
 C27A C28A 1.405(16) . ?
 C8A C9A 1.4200 . ?
 C8A C7A 1.398(16) . ?
 C9A C26A 1.4200 . ?
 C26A C25A 1.4200 . ?
 C2A C24A 1.35(3) 2_865 ?
 C5A C7A 1.411(17) . ?
 C5A C6A 1.416(18) . ?
 C7A C30A 1.401(17) . ?
 C14C C30C 1.486(16) . ?
 C14C C15C 1.438(17) . ?
 C14C C2C 1.416(12) . ?
 C18C C19C 1.4200 . ?
 C18C C17C 1.4200 . ?
 C18C C10C 1.41(8) 2_676 ?
 C19C C20C 1.4200 . ?
 C19C C21C 1.398(14) . ?
 C20C C16C 1.4200 . ?
 C20C C3C 1.420(9) . ?
 C16C C17C 1.4200 . ?
 C16C C15C 1.420(18) . ?
 C17C C29C 1.41(9) 2_676 ?
 C9C C8C 1.4200 . ?
 C9C C12C 1.4200 . ?
 C9C C1C 1.374(10) . ?
 C8C C10C 1.4200 . ?
 C8C C7C 1.381(11) . ?
 C10C C18C 1.413(17) 2_676 ?
 C10C C11C 1.4200 . ?
 C11C C12C 1.4200 . ?
 C11C C24C 1.37(2) 2_676 ?
 C12C C30C 1.456(15) . ?
 C25C C24C 1.49(3) . ?
 C25C C23C 1.72(3) . ?
 C25C C13C 1.20(3) 2_676 ?
 C24C C11C 1.37(9) 2_676 ?
 C24C C21C 1.34(2) . ?
 C21C C22C 1.397(14) . ?
 C22C C23C 1.438(15) . ?
 C22C C4C 1.413(10) . ?
 C23C C26C 1.377(15) . ?
 C26B C14B 1.4200 . ?
 C26B C10B 1.4200 . ?
 C26B C22B 1.377(13) . ?
 C14B C13B 1.4200 . ?
 C14B C15B 1.406(12) . ?
 C13B C9B 1.4200 . ?
 C13B C12B 1.403(17) . ?
 C9B C10B 1.4200 . ?
 C9B C3B 1.431(15) . ?
 C10B C11B 1.455(13) . ?
 C27B C7B 1.4200 . ?
 C27B C11B 1.4200 . ?
 C27B C23B 1.389(14) . ?
 C7B C5B 1.4200 . ?
 C7B C8B 1.414(16) . ?
 C5B C6B 1.4200 . ?
 C5B C18B 1.380(19) 2_655 ?
 C6B C11B 1.4200 . ?
 C6B C4B 1.393(16) . ?
 C24B C25B 1.4200 . ?
 C24B C23B 1.4200 . ?
 C24B C28B 1.396(16) . ?
 C25B C21B 1.4200 . ?
 C25B C1B 1.43(3) 2_655 ?
 C21B C22B 1.4200 . ?
 C21B C20B 1.393(11) . ?
 C22B C23B 1.4200 . ?
 C4B C3B 1.415(16) . ?
 C4B C30B 1.52(3) 2_655 ?
 C3B C2B 1.459(17) . ?
 C2B C1B 1.57(3) . ?
 C2B C29B 1.31(3) 2_655 ?
 C1B C25B 1.43(9) 2_655 ?
 C1B C30B 1.34(3) 2_655 ?
 C18B C5B 1.38(7) 2_655 ?
 C18B C16B 1.4200 . ?
 C18B C19B 1.4200 . ?
 C16B C15B 1.4200 . ?
 C16B C17B 1.427(15) . ?
 C15B C20B 1.4200 . ?
 C20B C19B 1.4200 . ?
 C19B C30B 1.402(13) . ?
 C1BA C1S 1.427(17) . ?
 C1BA C8S 1.398(19) . ?
 C4S C6S 1.42(2) . ?
 C4S C2S 1.42(2) . ?
 C4S Cl2 1.61(8) . ?
 C18D C28D 1.432(14) . ?
 C18D C19D 1.384(11) . ?
 C18D C17D 1.429(15) . ?
 C28D C27D 1.440(15) . ?
 C28D C30D 1.439(13) . ?
 C6S C5S 1.36(5) . ?
 C6S C8S 1.45(4) . ?
 C6S C17S 1.409(18) . ?
 C4D C3D 1.366(17) . ?
 C4D C9D 1.45(5) 2_666 ?
 C4D C16D 1.53(3) 2_666 ?
 C26D C25D 1.400(16) . ?
 C26D C8D 1.44(3) 2_666 ?
 C26D C27D 1.383(16) . ?
 C25D C24D 1.387(15) . ?
 C25D C10D 1.62(3) 2_666 ?
 C5S C7S 1.44(2) . ?
 C1S C2S 1.48(3) . ?
 C2S C3S 1.50(4) . ?
 C2S C17S 1.388(17) . ?
 Cl1 C17S 1.66(3) . ?
 C8D C26D 1.44(3) 2_666 ?
 C8D C7D 1.402(16) . ?
 C8D C12D 1.421(16) . ?
 C3S C7S 1.395(19) . ?
 C6D C7D 1.4200 . ?
 C6D C5D 1.4200 . ?
 C6D C29D 1.383(12) . ?
 C7D C2D 1.4200 . ?
 C2D C3D 1.4200 . ?
 C2D C1D 1.399(18) . ?
 C3D C5D 1.4200 . ?
 C5D C23D 1.397(13) . ?
 C12D C13D 1.427(16) . ?
 C12D C10D 1.412(17) . ?
 C9D C4D 1.45(4) 2_666 ?
 C9D C22D 1.19(4) 2_666 ?
 C9D C11D 1.414(19) . ?
 C24A C2A 1.35(3) 2_865 ?
 C24A C14A 1.36(3) 2_865 ?
 C12B C29B 1.38(3) 2_655 ?
 C12B C17B 1.425(16) . ?
 C30C C13C 1.456(18) . ?
 C15C C28C 1.76(3) 2_676 ?
 C19D C14D 1.4200 . ?
 C19D C20D 1.4200 . ?
 C14D C13D 1.4200 . ?
 C14D C15D 1.442(16) . ?
 C13D C29D 1.4200 . ?
 C29D C20D 1.4200 . ?
 C20D C21D 1.442(10) . ?
 C7C C6C 1.4200 . ?
 C7C C29C 1.4200 . ?
 C6C C26C 1.4200 . ?
 C6C C5C 1.433(10) . ?
 C26C C27C 1.4200 . ?
 C27C C29C 1.4200 . ?
 C27C C28C 1.419(17) . ?
 C29C C17C 1.41(7) 2_676 ?
 C27D C1D 1.52(3) 2_666 ?
 C17D C1D 1.44(3) 2_666 ?
 C17D C16D 1.418(17) . ?
 C13A C15A 1.426(18) . ?
 C13A C14A 1.444(18) . ?
 C28A C14A 1.45(3) 2_865 ?
 C1D C27D 1.52(3) 2_666 ?
 C1D C17D 1.44(3) 2_666 ?
 C22D C9D 1.19(4) 2_666 ?
 C22D C24D 1.4200 . ?
 C22D C23D 1.4200 . ?
 C24D C30D 1.4200 . ?
 C30D C21D 1.4200 . ?
 C21D C23D 1.4200 . ?
 C18A C30A 1.44(3) 2_865 ?
 C18A C6A 1.38(4) 2_865 ?
 C29B C2B 1.31(3) 2_655 ?
 C29B C12B 1.38(3) 2_655 ?
 C29B C28B 1.430(17) . ?
 C15D C11D 1.477(16) . ?
 C15D C16D 1.414(17) . ?
 C30A C18A 1.44(3) 2_865 ?
 C17B C8B 1.55(3) 2_655 ?
 C10D C25D 1.62(3) 2_666 ?
 C10D C11D 1.406(17) . ?
 C15A C29A 1.31(3) 2_865 ?
 C1C C5C 1.4200 . ?
 C1C C2C 1.4200 . ?
 C5C C4C 1.4200 . ?
 C4C C3C 1.4200 . ?
 C3C C2C 1.4200 . ?
 C8B C17B 1.55(3) 2_655 ?
 C8B C28B 1.455(17) . ?
 C16D C4D 1.53(3) 2_666 ?
 C6A C18A 1.38(4) 2_865 ?
 C28C C15C 1.76(3) 2_676 ?
 C28C C13C 1.51(3) 2_676 ?
 C30B C4B 1.52(3) 2_655 ?
 C30B C1B 1.34(3) 2_655 ?
 C13C C25C 1.20(3) 2_676 ?
 C13C C28C 1.51(3) 2_676 ?
 C14A C24A 1.36(3) 2_865 ?
 C14A C28A 1.45(3) 2_865 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 S6 C13 107.2(6) . . ?
 C1 S1 C2 96.1(7) . . ?
 C4 S3 C5 95.5(6) . . ?
 C1 S2 C3 95.8(6) . . ?
 C6 S4 C4 92.9(6) . . ?
 C5 S7 C19 106.5(6) . . ?
 C2 S5 C7 105.8(7) . . ?
 C6 S8 C25 105.0(6) . . ?
 S3 C4 S4 117.3(6) . . ?
 C1 C4 S3 124.2(9) . . ?
 C1 C4 S4 118.4(10) . . ?
 C30 C25 S8 122.3(10) . . ?
 C30 C25 C26 122.6(12) . . ?
 C26 C25 S8 114.8(9) . . ?
 C25 C30 H30 120.7 . . ?
 C25 C30 C29 118.5(13) . . ?
 C29 C30 H30 120.7 . . ?
 C30 C29 H29 120.0 . . ?
 C28 C29 C30 120.1(13) . . ?
 C28 C29 H29 119.9 . . ?
 C29 C28 H28 120.8 . . ?
 C29 C28 C27 118.4(14) . . ?
 C27 C28 H28 120.8 . . ?
 C28 C27 H27 119.6 . . ?
 C26 C27 C28 120.8(14) . . ?
 C26 C27 H27 119.6 . . ?
 C25 C26 H26 120.4 . . ?
 C27 C26 C25 119.3(13) . . ?
 C27 C26 H26 120.4 . . ?
 S2 C1 S1 114.3(8) . . ?
 C4 C1 S1 124.4(10) . . ?
 C4 C1 S2 121.1(9) . . ?
 S4 C6 S8 119.5(8) . . ?
 C5 C6 S4 119.0(10) . . ?
 C5 C6 S8 121.0(9) . . ?
 S5 C2 S1 119.7(7) . . ?
 C3 C2 S1 115.4(9) . . ?
 C3 C2 S5 124.0(10) . . ?
 S6 C3 S2 120.2(9) . . ?
 C2 C3 S6 121.4(11) . . ?
 C2 C3 S2 118.3(10) . . ?
 C12 C7 S5 116.2(11) . . ?
 C12 C7 C8 119.5(14) . . ?
 C8 C7 S5 124.0(11) . . ?
 C7 C12 H12 122.1 . . ?
 C7 C12 C11 115.9(13) . . ?
 C11 C12 H12 122.1 . . ?
 C12 C11 H11 115.1 . . ?
 C10 C11 C12 129.9(14) . . ?
 C10 C11 H11 115.0 . . ?
 C11 C10 H10 122.4 . . ?
 C11 C10 C9 115.1(15) . . ?
 C9 C10 H10 122.4 . . ?
 C10 C9 H9 120.1 . . ?
 C8 C9 C10 119.8(13) . . ?
 C8 C9 H9 120.2 . . ?
 C7 C8 H8 120.4 . . ?
 C9 C8 C7 119.3(12) . . ?
 C9 C8 H8 120.3 . . ?
 S7 C5 S3 119.4(8) . . ?
 C6 C5 S3 115.3(10) . . ?
 C6 C5 S7 124.5(10) . . ?
 C20 C19 S7 124.8(10) . . ?
 C24 C19 S7 117.5(10) . . ?
 C24 C19 C20 117.7(12) . . ?
 C19 C20 H20 120.5 . . ?
 C21 C20 C19 119.0(11) . . ?
 C21 C20 H20 120.5 . . ?
 C20 C21 H21 118.3 . . ?
 C22 C21 C20 123.4(16) . . ?
 C22 C21 H21 118.3 . . ?
 C21 C22 H22 118.8 . . ?
 C21 C22 C23 122.3(17) . . ?
 C23 C22 H22 118.8 . . ?
 C22 C23 H23 123.8 . . ?
 C24 C23 C22 112.5(12) . . ?
 C24 C23 H23 123.7 . . ?
 C19 C24 C23 124.9(12) . . ?
 C19 C24 H24 117.6 . . ?
 C23 C24 H24 117.6 . . ?
 C14 C13 S6 123.1(10) . . ?
 C18 C13 S6 117.6(11) . . ?
 C18 C13 C14 119.3(14) . . ?
 C13 C14 H14 121.6 . . ?
 C15 C14 C13 116.7(13) . . ?
 C15 C14 H14 121.6 . . ?
 C14 C15 H15 117.4 . . ?
 C14 C15 C16 125.1(15) . . ?
 C16 C15 H15 117.5 . . ?
 C15 C16 H16 120.4 . . ?
 C15 C16 C17 119.1(14) . . ?
 C17 C16 H16 120.5 . . ?
 C16 C17 H17 121.6 . . ?
 C18 C17 C16 116.7(13) . . ?
 C18 C17 H17 121.6 . . ?
 C13 C18 C17 122.6(15) . . ?
 C13 C18 H18 118.7 . . ?
 C17 C18 H18 118.7 . . ?
 C2A C1A C22A 98.7(17) . 2_865 ?
 C6A C1A C22A 138(3) . 2_865 ?
 C6A C1A C2A 116.5(18) . . ?
 C30A C29A C28A 126.8(17) . . ?
 C15A C29A C28A 109(2) 2_865 . ?
 C15A C29A C30A 116(3) 2_865 . ?
 C16A C17A C21A 108.0 . . ?
 C16A C17A C11A 121.2(15) . . ?
 C21A C17A C11A 114.6(14) . . ?
 C17A C16A C19A 108.0 . . ?
 C17A C16A C15A 117.4(17) . . ?
 C19A C16A C15A 121(2) . . ?
 C20A C19A C16A 108.0 . . ?
 C18A C19A C16A 119.2(19) . . ?
 C18A C19A C20A 121.7(19) . . ?
 C19A C20A C21A 108.0 . . ?
 C22A C20A C19A 121(2) . . ?
 C22A C20A C21A 122.1(15) . . ?
 C17A C21A C26A 124.3(13) . . ?
 C20A C21A C17A 108.0 . . ?
 C20A C21A C26A 115.9(13) . . ?
 C20A C22A C1A 107(3) . 2_865 ?
 C20A C22A C23A 118.8(17) . . ?
 C23A C22A C1A 115(3) . 2_865 ?
 C25A C23A C22A 121.8(16) . . ?
 C25A C23A C24A 124.2(18) . . ?
 C24A C23A C22A 99(2) . . ?
 C11A C10A C4A 108.0 . . ?
 C9A C10A C4A 125.4(13) . . ?
 C9A C10A C11A 115.7(13) . . ?
 C3A C4A C10A 108.0 . . ?
 C5A C4A C10A 114.1(15) . . ?
 C5A C4A C3A 121.5(16) . . ?
 C4A C3A C2A 116.4(15) . . ?
 C12A C3A C4A 108.0 . . ?
 C12A C3A C2A 121.9(16) . . ?
 C3A C12A C11A 108.0 . . ?
 C3A C12A C13A 122(2) . . ?
 C11A C12A C13A 120.9(17) . . ?
 C10A C11A C17A 125.3(14) . . ?
 C10A C11A C12A 108.0 . . ?
 C12A C11A C17A 119.6(16) . . ?
 C25A C27A C8A 108.0 . . ?
 C28A C27A C8A 131.3(15) . . ?
 C28A C27A C25A 112.2(15) . . ?
 C9A C8A C27A 108.0 . . ?
 C7A C8A C27A 110.4(14) . . ?
 C7A C8A C9A 128.4(14) . . ?
 C10A C9A C8A 112.6(13) . . ?
 C10A C9A C26A 124.2(12) . . ?
 C8A C9A C26A 108.0 . . ?
 C9A C26A C21A 115.5(12) . . ?
 C9A C26A C25A 108.0 . . ?
 C25A C26A C21A 122.4(12) . . ?
 C23A C25A C27A 124.5(13) . . ?
 C23A C25A C26A 118.0(13) . . ?
 C27A C25A C26A 108.0 . . ?
 C1A C2A C3A 122.9(17) . . ?
 C24A C2A C1A 110.2(19) 2_865 . ?
 C24A C2A C3A 114.5(18) 2_865 . ?
 C4A C5A C6A 118.1(19) . . ?
 C7A C5A C4A 126.7(18) . . ?
 C7A C5A C6A 107(2) . . ?
 C8A C7A C5A 112.0(17) . . ?
 C8A C7A C30A 129.9(18) . . ?
 C30A C7A C5A 111(2) . . ?
 C15C C14C C30C 119.2(17) . . ?
 C2C C14C C30C 123.2(14) . . ?
 C2C C14C C15C 113.6(14) . . ?
 C17C C18C C19C 108.0 . . ?
 C10C C18C C19C 127(3) 2_676 . ?
 C10C C18C C17C 113(3) 2_676 . ?
 C20C C19C C18C 108.0 . . ?
 C21C C19C C18C 114.9(13) . . ?
 C21C C19C C20C 122.4(11) . . ?
 C19C C20C C16C 108.0 . . ?
 C19C C20C C3C 116.6(11) . . ?
 C16C C20C C3C 123.1(11) . . ?
 C20C C16C C17C 108.0 . . ?
 C15C C16C C20C 112.4(14) . . ?
 C15C C16C C17C 136.3(16) . . ?
 C18C C17C C16C 108.0 . . ?
 C29C C17C C18C 128(4) 2_676 . ?
 C29C C17C C16C 114(4) 2_676 . ?
 C8C C9C C12C 108.0 . . ?
 C1C C9C C8C 127.0(14) . . ?
 C1C C9C C12C 113.0(13) . . ?
 C9C C8C C10C 108.0 . . ?
 C7C C8C C9C 115.4(14) . . ?
 C7C C8C C10C 122.6(17) . . ?
 C18C C10C C8C 121.0(16) 2_676 . ?
 C18C C10C C11C 118.3(15) 2_676 . ?
 C8C C10C C11C 108.0 . . ?
 C12C C11C C10C 108.0 . . ?
 C24C C11C C10C 107.3(17) 2_676 . ?
 C24C C11C C12C 130.3(17) 2_676 . ?
 C9C C12C C30C 127.4(13) . . ?
 C11C C12C C9C 108.0 . . ?
 C11C C12C C30C 110.5(16) . . ?
 C24C C25C C23C 104.1(18) . . ?
 C13C C25C C24C 142(3) 2_676 . ?
 C13C C25C C23C 110(2) 2_676 . ?
 C11C C24C C25C 103(4) 2_676 . ?
 C21C C24C C11C 140(3) . 2_676 ?
 C21C C24C C25C 105.5(18) . . ?
 C19C C21C C22C 118.3(12) . . ?
 C24C C21C C19C 112.0(16) . . ?
 C24C C21C C22C 120.4(16) . . ?
 C21C C22C C23C 108.4(14) . . ?
 C21C C22C C4C 122.4(13) . . ?
 C4C C22C C23C 113.8(13) . . ?
 C22C C23C C25C 101.6(15) . . ?
 C26C C23C C25C 116.8(14) . . ?
 C26C C23C C22C 128.7(14) . . ?
 C14B C26B C10B 108.0 . . ?
 C22B C26B C14B 121.5(12) . . ?
 C22B C26B C10B 119.4(12) . . ?
 C13B C14B C26B 108.0 . . ?
 C15B C14B C26B 119.4(12) . . ?
 C15B C14B C13B 120.2(13) . . ?
 C14B C13B C9B 108.0 . . ?
 C12B C13B C14B 120.4(14) . . ?
 C12B C13B C9B 116.4(14) . . ?
 C13B C9B C10B 108.0 . . ?
 C13B C9B C3B 123.7(13) . . ?
 C10B C9B C3B 116.8(12) . . ?
 C26B C10B C9B 108.0 . . ?
 C26B C10B C11B 119.0(12) . . ?
 C9B C10B C11B 121.5(12) . . ?
 C7B C27B C11B 108.0 . . ?
 C23B C27B C7B 123.4(14) . . ?
 C23B C27B C11B 118.2(13) . . ?
 C27B C7B C5B 108.0 . . ?
 C8B C7B C27B 117.3(15) . . ?
 C8B C7B C5B 124.0(18) . . ?
 C6B C5B C7B 108.0 . . ?
 C18B C5B C7B 125.4(16) 2_655 . ?
 C18B C5B C6B 115.0(15) 2_655 . ?
 C5B C6B C11B 108.0 . . ?
 C4B C6B C5B 121.9(18) . . ?
 C4B C6B C11B 120.8(15) . . ?
 C27B C11B C10B 120.4(12) . . ?
 C6B C11B C10B 118.5(13) . . ?
 C6B C11B C27B 108.0 . . ?
 C23B C24B C25B 108.0 . . ?
 C28B C24B C25B 109.7(16) . . ?
 C28B C24B C23B 124.5(15) . . ?
 C24B C25B C1B 124.6(18) . 2_655 ?
 C21B C25B C24B 108.0 . . ?
 C21B C25B C1B 115.5(17) . 2_655 ?
 C25B C21B C22B 108.0 . . ?
 C20B C21B C25B 119.8(15) . . ?
 C20B C21B C22B 120.2(14) . . ?
 C26B C22B C21B 119.2(13) . . ?
 C26B C22B C23B 121.5(13) . . ?
 C23B C22B C21B 108.0 . . ?
 C27B C23B C24B 116.3(14) . . ?
 C27B C23B C22B 121.3(13) . . ?
 C22B C23B C24B 108.0 . . ?
 C6B C4B C3B 119.7(17) . . ?
 C6B C4B C30B 124(2) . 2_655 ?
 C3B C4B C30B 99.0(18) . 2_655 ?
 C9B C3B C2B 114.1(16) . . ?
 C4B C3B C9B 122.4(15) . . ?
 C4B C3B C2B 114.3(19) . . ?
 C3B C2B C1B 105(2) . . ?
 C29B C2B C3B 121(2) 2_655 . ?
 C29B C2B C1B 118(2) 2_655 . ?
 C25B C1B C2B 118(4) 2_655 . ?
 C30B C1B C25B 126(4) 2_655 2_655 ?
 C30B C1B C2B 102(2) 2_655 . ?
 C5B C18B C16B 116(3) 2_655 . ?
 C5B C18B C19B 124(3) 2_655 . ?
 C16B C18B C19B 108.0 . . ?
 C18B C16B C17B 121.3(17) . . ?
 C15B C16B C18B 108.0 . . ?
 C15B C16B C17B 118.9(14) . . ?
 C14B C15B C16B 120.1(14) . . ?
 C14B C15B C20B 119.0(13) . . ?
 C16B C15B C20B 108.0 . . ?
 C21B C20B C15B 120.5(14) . . ?
 C21B C20B C19B 121.7(16) . . ?
 C19B C20B C15B 108.0 . . ?
 C18B C19B C20B 108.0 . . ?
 C30B C19B C18B 124.5(19) . . ?
 C30B C19B C20B 118.6(16) . . ?
 C8S C1BA C1S 107(2) . . ?
 C6S C4S C2S 122(3) . . ?
 C6S C4S Cl2 118(5) . . ?
 C2S C4S Cl2 111(5) . . ?
 C19D C18D C28D 120.4(12) . . ?
 C19D C18D C17D 120.8(13) . . ?
 C17D C18D C28D 110.9(12) . . ?
 C18D C28D C27D 110.1(13) . . ?
 C18D C28D C30D 120.1(12) . . ?
 C30D C28D C27D 116.7(12) . . ?
 C4S C6S C8S 115(4) . . ?
 C5S C6S C17S 108(3) . . ?
 C3D C4D C9D 125(2) . 2_666 ?
 C3D C4D C16D 115(2) . 2_666 ?
 C9D C4D C16D 106(2) 2_666 2_666 ?
 C25D C26D C8D 108.5(18) . 2_666 ?
 C27D C26D C25D 117.5(16) . . ?
 C27D C26D C8D 123(2) . 2_666 ?
 C26D C25D C10D 107.8(16) . 2_666 ?
 C24D C25D C26D 123.9(14) . . ?
 C24D C25D C10D 121.6(17) . 2_666 ?
 C6S C5S C7S 136(5) . . ?
 C1BA C1S C2S 133(2) . . ?
 C4S C2S C1S 109(3) . . ?
 C17S C2S C3S 118(2) . . ?
 C7D C8D C26D 117.9(19) . 2_666 ?
 C7D C8D C12D 124.2(18) . . ?
 C12D C8D C26D 108.6(19) . 2_666 ?
 C7S C3S C2S 120(3) . . ?
 C7D C6D C5D 108.0 . . ?
 C29D C6D C7D 123.0(16) . . ?
 C29D C6D C5D 118.4(15) . . ?
 C8D C7D C6D 116.4(17) . . ?
 C8D C7D C2D 122(2) . . ?
 C6D C7D C2D 108.0 . . ?
 C7D C2D C3D 108.0 . . ?
 C1D C2D C7D 120(2) . . ?
 C1D C2D C3D 115(2) . . ?
 C4D C3D C2D 127(2) . . ?
 C4D C3D C5D 113(2) . . ?
 C5D C3D C2D 108.0 . . ?
 C3D C5D C6D 108.0 . . ?
 C23D C5D C6D 122.1(15) . . ?
 C23D C5D C3D 121.2(18) . . ?
 C8D C12D C13D 115.3(17) . . ?
 C10D C12D C8D 114(2) . . ?
 C10D C12D C13D 116.8(17) . . ?
 C1BA C8S C6S 127(3) . . ?
 C22D C9D C4D 118(3) 2_666 2_666 ?
 C22D C9D C11D 128(4) 2_666 . ?
 C11D C9D C4D 107(3) . 2_666 ?
 C2A C24A C23A 117(2) 2_865 . ?
 C2A C24A C14A 125(2) 2_865 2_865 ?
 C14A C24A C23A 110(2) 2_865 . ?
 C13B C12B C17B 118.3(17) . . ?
 C29B C12B C13B 119.7(18) 2_655 . ?
 C29B C12B C17B 118(2) 2_655 . ?
 C12C C30C C14C 111.9(14) . . ?
 C13C C30C C14C 113.8(18) . . ?
 C13C C30C C12C 126(2) . . ?
 C14C C15C C28C 90.0(17) . 2_676 ?
 C16C C15C C14C 119.0(18) . . ?
 C16C C15C C28C 102(2) . 2_676 ?
 C18D C19D C14D 117.5(11) . . ?
 C18D C19D C20D 120.5(10) . . ?
 C14D C19D C20D 108.0 . . ?
 C19D C14D C15D 124.5(13) . . ?
 C13D C14D C19D 108.0 . . ?
 C13D C14D C15D 117.3(13) . . ?
 C14D C13D C12D 122.0(14) . . ?
 C14D C13D C29D 108.0 . . ?
 C29D C13D C12D 122.2(13) . . ?
 C6D C29D C13D 118.1(14) . . ?
 C6D C29D C20D 121.6(13) . . ?
 C20D C29D C13D 108.0 . . ?
 C19D C20D C21D 120.1(10) . . ?
 C29D C20D C19D 108.0 . . ?
 C29D C20D C21D 119.5(11) . . ?
 C8C C7C C6C 125.1(15) . . ?
 C8C C7C C29C 119.2(18) . . ?
 C6C C7C C29C 108.0 . . ?
 C7C C6C C5C 112.8(14) . . ?
 C26C C6C C7C 108.0 . . ?
 C26C C6C C5C 128.1(13) . . ?
 C23C C26C C6C 111.3(14) . . ?
 C23C C26C C27C 125.4(17) . . ?
 C27C C26C C6C 108.0 . . ?
 C26C C27C C28C 115.0(17) . . ?
 C29C C27C C26C 108.0 . . ?
 C29C C27C C28C 121(2) . . ?
 C17C C29C C7C 116(3) 2_676 . ?
 C17C C29C C27C 124(3) 2_676 . ?
 C27C C29C C7C 108.0 . . ?
 C28D C27D C1D 102.9(16) . 2_666 ?
 C26D C27D C28D 122.7(15) . . ?
 C26D C27D C1D 116.8(19) . 2_666 ?
 C18D C17D C1D 104.9(16) . 2_666 ?
 C16D C17D C18D 119.5(16) . . ?
 C16D C17D C1D 115(2) . 2_666 ?
 C12A C13A C14A 112(3) . . ?
 C15A C13A C12A 118(2) . . ?
 C15A C13A C14A 116(3) . . ?
 C27A C28A C29A 109.2(17) . . ?
 C27A C28A C14A 119(2) . 2_865 ?
 C14A C28A C29A 111(2) 2_865 . ?
 C2D C1D C27D 118.5(19) . 2_666 ?
 C2D C1D C17D 125(2) . 2_666 ?
 C17D C1D C27D 110.4(18) 2_666 2_666 ?
 C9D C22D C24D 116(2) 2_666 . ?
 C9D C22D C23D 125(2) 2_666 . ?
 C23D C22D C24D 108.0 . . ?
 C25D C24D C22D 122.6(13) . . ?
 C25D C24D C30D 118.1(12) . . ?
 C22D C24D C30D 108.0 . . ?
 C24D C30D C28D 120.8(11) . . ?
 C21D C30D C28D 119.0(10) . . ?
 C21D C30D C24D 108.0 . . ?
 C30D C21D C20D 119.6(10) . . ?
 C30D C21D C23D 108.0 . . ?
 C23D C21D C20D 118.6(11) . . ?
 C5D C23D C22D 117.7(15) . . ?
 C5D C23D C21D 119.7(12) . . ?
 C22D C23D C21D 108.0 . . ?
 C19A C18A C30A 115(2) . 2_865 ?
 C19A C18A C6A 128(3) . 2_865 ?
 C6A C18A C30A 111(2) 2_865 2_865 ?
 C2B C29B C12B 124(2) 2_655 2_655 ?
 C2B C29B C28B 118(2) 2_655 . ?
 C12B C29B C28B 108(2) 2_655 . ?
 C14D C15D C11D 122.2(16) . . ?
 C16D C15D C14D 115.0(16) . . ?
 C16D C15D C11D 105(2) . . ?
 C29A C30A C18A 125(2) . 2_865 ?
 C7A C30A C29A 111.9(17) . . ?
 C7A C30A C18A 104(2) . 2_865 ?
 C16B C17B C8B 122.9(18) . 2_655 ?
 C12B C17B C16B 120.1(16) . . ?
 C12B C17B C8B 97.8(17) . 2_655 ?
 C12D C10D C25D 100(2) . 2_666 ?
 C11D C10D C25D 103(2) . 2_666 ?
 C11D C10D C12D 124.8(19) . . ?
 C29A C15A C16A 122(3) 2_865 . ?
 C29A C15A C13A 105(3) 2_865 . ?
 C13A C15A C16A 123(2) . . ?
 C9D C11D C15D 112(3) . . ?
 C10D C11D C9D 128(3) . . ?
 C10D C11D C15D 112.4(16) . . ?
 C9C C1C C5C 112.4(12) . . ?
 C9C C1C C2C 127.9(12) . . ?
 C2C C1C C5C 108.0 . . ?
 C1C C5C C6C 126.9(12) . . ?
 C4C C5C C6C 113.3(12) . . ?
 C4C C5C C1C 108.0 . . ?
 C22C C4C C5C 124.9(11) . . ?
 C22C C4C C3C 116.9(11) . . ?
 C5C C4C C3C 108.0 . . ?
 C4C C3C C20C 122.5(10) . . ?
 C4C C3C C2C 108.0 . . ?
 C2C C3C C20C 116.8(10) . . ?
 C14C C2C C1C 115.9(12) . . ?
 C14C C2C C3C 121.6(11) . . ?
 C3C C2C C1C 108.0 . . ?
 C7B C8B C17B 110(2) . 2_655 ?
 C7B C8B C28B 121.5(17) . . ?
 C28B C8B C17B 110.9(19) . 2_655 ?
 C17D C16D C4D 121(2) . 2_666 ?
 C15D C16D C4D 109(2) . 2_666 ?
 C15D C16D C17D 121.6(17) . . ?
 C6S C17S Cl1 111.8(16) . . ?
 C2S C17S C6S 124(2) . . ?
 C2S C17S Cl1 122(2) . . ?
 C1A C6A C5A 121(2) . . ?
 C18A C6A C1A 104(3) 2_865 . ?
 C18A C6A C5A 106(3) 2_865 . ?
 C27C C28C C15C 119.1(19) . 2_676 ?
 C27C C28C C13C 119.7(18) . 2_676 ?
 C13C C28C C15C 116.6(17) 2_676 2_676 ?
 C1B C30B C4B 119(2) 2_655 2_655 ?
 C1B C30B C19B 119(2) 2_655 . ?
 C19B C30B C4B 110(2) . 2_655 ?
 C25C C13C C30C 107(2) 2_676 . ?
 C25C C13C C28C 128(3) 2_676 2_676 ?
 C30C C13C C28C 98.1(19) . 2_676 ?
 C24B C28B C29B 132(2) . . ?
 C24B C28B C8B 114.7(17) . . ?
 C29B C28B C8B 106(2) . . ?
 C24A C14A C13A 124(3) 2_865 . ?
 C24A C14A C28A 128(3) 2_865 2_865 ?
 C13A C14A C28A 97(2) . 2_865 ?
 C3S C7S C5S 109(3) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S6 C13 C14 C15 -174.8(10) . . . . ?
 S6 C13 C18 C17 174.8(10) . . . . ?
 S1 C2 C3 S6 173.0(8) . . . . ?
 S1 C2 C3 S2 -3.1(16) . . . . ?
 S3 C4 C1 S1 178.7(8) . . . . ?
 S3 C4 C1 S2 4.1(16) . . . . ?
 S4 C4 C1 S1 -4.5(16) . . . . ?
 S4 C4 C1 S2 -179.1(7) . . . . ?
 S4 C6 C5 S3 0.7(14) . . . . ?
 S4 C6 C5 S7 169.9(7) . . . . ?
 S7 C19 C20 C21 -176.8(11) . . . . ?
 S7 C19 C24 C23 178.8(10) . . . . ?
 S5 C2 C3 S6 3.9(19) . . . . ?
 S5 C2 C3 S2 -172.1(8) . . . . ?
 S5 C7 C12 C11 -173.7(10) . . . . ?
 S5 C7 C8 C9 177.0(10) . . . . ?
 S8 C25 C30 C29 175.4(10) . . . . ?
 S8 C25 C26 C27 -172.2(11) . . . . ?
 S8 C6 C5 S3 -170.7(7) . . . . ?
 S8 C6 C5 S7 -1.6(17) . . . . ?
 C4 S3 C5 S7 -169.6(8) . . . . ?
 C4 S3 C5 C6 0.2(11) . . . . ?
 C4 S4 C6 S8 170.4(8) . . . . ?
 C4 S4 C6 C5 -1.2(11) . . . . ?
 C25 S8 C6 S4 57.8(9) . . . . ?
 C25 S8 C6 C5 -130.8(11) . . . . ?
 C25 C30 C29 C28 -1(2) . . . . ?
 C30 C25 C26 C27 2(2) . . . . ?
 C30 C29 C28 C27 -2(2) . . . . ?
 C29 C28 C27 C26 6(2) . . . . ?
 C28 C27 C26 C25 -6(2) . . . . ?
 C26 C25 C30 C29 1(2) . . . . ?
 C1 S1 C2 S5 171.4(8) . . . . ?
 C1 S1 C2 C3 1.8(12) . . . . ?
 C1 S2 C3 S6 -173.5(9) . . . . ?
 C1 S2 C3 C2 2.6(13) . . . . ?
 C6 S4 C4 S3 1.3(8) . . . . ?
 C6 S4 C4 C1 -175.7(10) . . . . ?
 C6 S8 C25 C30 23.9(13) . . . . ?
 C6 S8 C25 C26 -161.7(10) . . . . ?
 C2 S1 C1 S2 -0.1(9) . . . . ?
 C2 S1 C1 C4 -175.0(12) . . . . ?
 C2 S5 C7 C12 -163.0(9) . . . . ?
 C2 S5 C7 C8 23.2(12) . . . . ?
 C3 S6 C13 C14 -22.2(13) . . . . ?
 C3 S6 C13 C18 159.8(11) . . . . ?
 C3 S2 C1 S1 -1.2(9) . . . . ?
 C3 S2 C1 C4 173.9(11) . . . . ?
 C7 S5 C2 S1 58.7(9) . . . . ?
 C7 S5 C2 C3 -132.7(13) . . . . ?
 C7 C12 C11 C10 -7(2) . . . . ?
 C12 C7 C8 C9 3.4(18) . . . . ?
 C12 C11 C10 C9 9(3) . . . . ?
 C11 C10 C9 C8 -4(2) . . . . ?
 C10 C9 C8 C7 -1.4(19) . . . . ?
 C8 C7 C12 C11 0.4(18) . . . . ?
 C5 S3 C4 S4 -1.0(9) . . . . ?
 C5 S3 C4 C1 175.8(11) . . . . ?
 C5 S7 C19 C20 -16.7(13) . . . . ?
 C5 S7 C19 C24 161.7(10) . . . . ?
 C19 S7 C5 S3 -59.6(9) . . . . ?
 C19 S7 C5 C6 131.7(12) . . . . ?
 C19 C20 C21 C22 -5(2) . . . . ?
 C20 C19 C24 C23 -2.7(19) . . . . ?
 C20 C21 C22 C23 3(2) . . . . ?
 C21 C22 C23 C24 -1.1(19) . . . . ?
 C22 C23 C24 C19 0.8(18) . . . . ?
 C24 C19 C20 C21 4.8(19) . . . . ?
 C13 S6 C3 S2 -55.3(11) . . . . ?
 C13 S6 C3 C2 128.7(13) . . . . ?
 C13 C14 C15 C16 -5(2) . . . . ?
 C14 C13 C18 C17 -3(2) . . . . ?
 C14 C15 C16 C17 7(2) . . . . ?
 C15 C16 C17 C18 -6(2) . . . . ?
 C16 C17 C18 C13 5(2) . . . . ?
 C18 C13 C14 C15 3(2) . . . . ?
 C1A C22A C23A C25A -133(2) 2_865 . . . ?
 C1A C22A C23A C24A 7(3) 2_865 . . . ?
 C17A C16A C19A C20A 0.0 . . . . ?
 C17A C16A C19A C18A 144.5(18) . . . . ?
 C17A C16A C15A C29A -141(3) . . . 2_865 ?
 C17A C16A C15A C13A 0(5) . . . . ?
 C17A C21A C26A C9A -2.9(17) . . . . ?
 C17A C21A C26A C25A 132.2(13) . . . . ?
 C16A C17A C21A C20A 0.0 . . . . ?
 C16A C17A C21A C26A -141.1(15) . . . . ?
 C16A C17A C11A C10A 138.6(16) . . . . ?
 C16A C17A C11A C12A -8.2(18) . . . . ?
 C16A C19A C20A C21A 0.0 . . . . ?
 C16A C19A C20A C22A 148(2) . . . . ?
 C16A C19A C18A C30A 3(3) . . . 2_865 ?
 C16A C19A C18A C6A -146(3) . . . 2_865 ?
 C19A C16A C15A C29A -5(4) . . . 2_865 ?
 C19A C16A C15A C13A 136(4) . . . . ?
 C19A C20A C21A C17A 0.0 . . . . ?
 C19A C20A C21A C26A 144.8(14) . . . . ?
 C19A C20A C22A C1A -3(3) . . . 2_865 ?
 C19A C20A C22A C23A -136(3) . . . . ?
 C20A C19A C18A C30A 142.2(18) . . . 2_865 ?
 C20A C19A C18A C6A -7(4) . . . 2_865 ?
 C20A C21A C26A C9A -141.3(10) . . . . ?
 C20A C21A C26A C25A -6.2(15) . . . . ?
 C20A C22A C23A C25A -4(5) . . . . ?
 C20A C22A C23A C24A 136(3) . . . . ?
 C21A C17A C16A C19A 0.0 . . . . ?
 C21A C17A C16A C15A 141(3) . . . . ?
 C21A C17A C11A C10A 6(2) . . . . ?
 C21A C17A C11A C12A -140.5(12) . . . . ?
 C21A C20A C22A C1A 140.3(15) . . . 2_865 ?
 C21A C20A C22A C23A 8(5) . . . . ?
 C21A C26A C25A C23A 10.0(16) . . . . ?
 C21A C26A C25A C27A -137.9(13) . . . . ?
 C22A C1A C2A C3A -146(2) 2_865 . . . ?
 C22A C1A C2A C24A -6(3) 2_865 . . 2_865 ?
 C22A C1A C6A C5A 125(4) 2_865 . . . ?
 C22A C1A C6A C18A 6(5) 2_865 . . 2_865 ?
 C22A C20A C21A C17A -148(3) . . . . ?
 C22A C20A C21A C26A -3(3) . . . . ?
 C22A C23A C25A C27A 137(3) . . . . ?
 C22A C23A C25A C26A -5(3) . . . . ?
 C22A C23A C24A C2A -2(3) . . . 2_865 ?
 C22A C23A C24A C14A -152(3) . . . 2_865 ?
 C10A C4A C3A C12A 0.0 . . . . ?
 C10A C4A C3A C2A 141.4(18) . . . . ?
 C10A C4A C5A C7A -3(4) . . . . ?
 C10A C4A C5A C6A -147(3) . . . . ?
 C10A C9A C26A C21A 6.0(16) . . . . ?
 C10A C9A C26A C25A -135.2(15) . . . . ?
 C4A C10A C11A C17A -150(2) . . . . ?
 C4A C10A C11A C12A 0.0 . . . . ?
 C4A C10A C9A C8A 3.2(17) . . . . ?
 C4A C10A C9A C26A 136.7(13) . . . . ?
 C4A C3A C12A C11A 0.0 . . . . ?
 C4A C3A C12A C13A 147(2) . . . . ?
 C4A C3A C2A C1A -4(3) . . . . ?
 C4A C3A C2A C24A -142.7(18) . . . 2_865 ?
 C4A C5A C7A C8A 9(4) . . . . ?
 C4A C5A C7A C30A -144(2) . . . . ?
 C4A C5A C6A C1A 22(6) . . . . ?
 C4A C5A C6A C18A 140(2) . . . 2_865 ?
 C3A C4A C5A C7A 129(3) . . . . ?
 C3A C4A C5A C6A -15(4) . . . . ?
 C3A C12A C11A C17A 151.9(19) . . . . ?
 C3A C12A C11A C10A 0.0 . . . . ?
 C3A C12A C13A C15A -142(3) . . . . ?
 C3A C12A C13A C14A -4(4) . . . . ?
 C12A C3A C2A C1A 131.2(19) . . . . ?
 C12A C3A C2A C24A -7(3) . . . 2_865 ?
 C12A C13A C15A C29A 143(3) . . . 2_865 ?
 C12A C13A C15A C16A -3(7) . . . . ?
 C12A C13A C14A C24A -2(5) . . . 2_865 ?
 C12A C13A C14A C28A -149(2) . . . 2_865 ?
 C11A C17A C16A C19A -135.0(16) . . . . ?
 C11A C17A C16A C15A 6(3) . . . . ?
 C11A C17A C21A C20A 138.3(17) . . . . ?
 C11A C17A C21A C26A -3(2) . . . . ?
 C11A C10A C4A C3A 0.0 . . . . ?
 C11A C10A C4A C5A 138(2) . . . . ?
 C11A C10A C9A C8A -136.5(12) . . . . ?
 C11A C10A C9A C26A -3.0(17) . . . . ?
 C11A C12A C13A C15A 1(5) . . . . ?
 C11A C12A C13A C14A 140(2) . . . . ?
 C27A C8A C9A C10A 140.9(12) . . . . ?
 C27A C8A C9A C26A 0.0 . . . . ?
 C27A C8A C7A C5A -146(2) . . . . ?
 C27A C8A C7A C30A 1(4) . . . . ?
 C8A C27A C25A C23A -145.4(15) . . . . ?
 C8A C27A C25A C26A 0.0 . . . . ?
 C8A C27A C28A C29A 2(3) . . . . ?
 C8A C27A C28A C14A 130(2) . . . 2_865 ?
 C8A C9A C26A C21A 141.2(13) . . . . ?
 C8A C9A C26A C25A 0.0 . . . . ?
 C8A C7A C30A C29A -4(5) . . . . ?
 C8A C7A C30A C18A -141(3) . . . 2_865 ?
 C9A C10A C4A C3A -142.2(16) . . . . ?
 C9A C10A C4A C5A -4(2) . . . . ?
 C9A C10A C11A C17A -4(2) . . . . ?
 C9A C10A C11A C12A 146.3(15) . . . . ?
 C9A C8A C7A C5A -10(4) . . . . ?
 C9A C8A C7A C30A 137(3) . . . . ?
 C9A C26A C25A C23A 148.0(14) . . . . ?
 C9A C26A C25A C27A 0.0 . . . . ?
 C25A C23A C24A C2A 136(2) . . . 2_865 ?
 C25A C23A C24A C14A -14(3) . . . 2_865 ?
 C25A C27A C8A C9A 0.0 . . . . ?
 C25A C27A C8A C7A 144.9(17) . . . . ?
 C25A C27A C28A C29A -141.4(17) . . . . ?
 C25A C27A C28A C14A -13(3) . . . 2_865 ?
 C2A C1A C6A C5A -19(6) . . . . ?
 C2A C1A C6A C18A -138(2) . . . 2_865 ?
 C2A C3A C12A C11A -138.8(18) . . . . ?
 C2A C3A C12A C13A 8(3) . . . . ?
 C5A C4A C3A C12A -135(2) . . . . ?
 C5A C4A C3A C2A 7(2) . . . . ?
 C5A C7A C30A C29A 143(2) . . . . ?
 C5A C7A C30A C18A 5(3) . . . 2_865 ?
 C7A C8A C9A C10A 4(2) . . . . ?
 C7A C8A C9A C26A -137(2) . . . . ?
 C7A C5A C6A C1A -129(4) . . . . ?
 C7A C5A C6A C18A -11(4) . . . 2_865 ?
 C14C C30C C13C C25C 136(3) . . . 2_676 ?
 C14C C30C C13C C28C 2(3) . . . 2_676 ?
 C18C C19C C20C C16C 0.0 . . . . ?
 C18C C19C C20C C3C 143.6(13) . . . . ?
 C18C C19C C21C C24C 4.2(17) . . . . ?
 C18C C19C C21C C22C -142.6(14) . . . . ?
 C18C C10C C11C C12C -142.3(18) 2_676 . . . ?
 C18C C10C C11C C24C 2.3(14) 2_676 . . 2_676 ?
 C19C C18C C17C C16C 0.0 . . . . ?
 C19C C18C C17C C29C -143(3) . . . 2_676 ?
 C19C C20C C16C C17C 0.0 . . . . ?
 C19C C20C C16C C15C 163.0(19) . . . . ?
 C19C C20C C3C C4C -5.8(15) . . . . ?
 C19C C20C C3C C2C -143.0(9) . . . . ?
 C19C C21C C22C C23C 144.7(14) . . . . ?
 C19C C21C C22C C4C 9(3) . . . . ?
 C20C C19C C21C C24C 138.5(14) . . . . ?
 C20C C19C C21C C22C -8(2) . . . . ?
 C20C C16C C17C C18C 0.0 . . . . ?
 C20C C16C C17C C29C 148(3) . . . 2_676 ?
 C20C C16C C15C C14C -41(3) . . . . ?
 C20C C16C C15C C28C -137.6(14) . . . 2_676 ?
 C20C C3C C2C C14C 5.3(16) . . . . ?
 C20C C3C C2C C1C 143.0(11) . . . . ?
 C16C C20C C3C C4C 131.8(11) . . . . ?
 C16C C20C C3C C2C -5.3(14) . . . . ?
 C17C C18C C19C C20C 0.0 . . . . ?
 C17C C18C C19C C21C 140.6(13) . . . . ?
 C17C C16C C15C C14C 115(2) . . . . ?
 C17C C16C C15C C28C 19(3) . . . 2_676 ?
 C9C C8C C10C C18C 141.1(19) . . . 2_676 ?
 C9C C8C C10C C11C 0.0 . . . . ?
 C9C C8C C7C C6C 2(2) . . . . ?
 C9C C8C C7C C29C -143.5(12) . . . . ?
 C9C C12C C30C C14C -9(3) . . . . ?
 C9C C12C C30C C13C 136(2) . . . . ?
 C9C C1C C5C C6C 6.6(16) . . . . ?
 C9C C1C C5C C4C 146.4(12) . . . . ?
 C9C C1C C2C C14C 0.8(17) . . . . ?
 C9C C1C C2C C3C -139.6(15) . . . . ?
 C8C C9C C12C C11C 0.0 . . . . ?
 C8C C9C C12C C30C -135.5(19) . . . . ?
 C8C C9C C1C C5C -6.1(17) . . . . ?
 C8C C9C C1C C2C 132.1(13) . . . . ?
 C8C C10C C11C C12C 0.0 . . . . ?
 C8C C10C C11C C24C 144.6(18) . . . 2_676 ?
 C8C C7C C6C C26C -149(2) . . . . ?
 C8C C7C C6C C5C -2(2) . . . . ?
 C8C C7C C29C C17C 7(2) . . . 2_676 ?
 C8C C7C C29C C27C 151.0(17) . . . . ?
 C10C C18C C19C C20C -140(3) 2_676 . . . ?
 C10C C18C C19C C21C 1(3) 2_676 . . . ?
 C10C C18C C17C C16C 146(2) 2_676 . . . ?
 C10C C18C C17C C29C 3(3) 2_676 . . 2_676 ?
 C10C C8C C7C C6C 137.4(16) . . . . ?
 C10C C8C C7C C29C -8.2(18) . . . . ?
 C10C C11C C12C C9C 0.0 . . . . ?
 C10C C11C C12C C30C 143.5(13) . . . . ?
 C11C C12C C30C C14C -143.5(16) . . . . ?
 C11C C12C C30C C13C 2(3) . . . . ?
 C11C C24C C21C C19C -11(5) 2_676 . . . ?
 C11C C24C C21C C22C 135(4) 2_676 . . . ?
 C12C C9C C8C C10C 0.0 . . . . ?
 C12C C9C C8C C7C 141.5(18) . . . . ?
 C12C C9C C1C C5C -143.7(10) . . . . ?
 C12C C9C C1C C2C -5.5(18) . . . . ?
 C12C C30C C13C C25C -9(4) . . . 2_676 ?
 C12C C30C C13C C28C -143(2) . . . 2_676 ?
 C25C C24C C21C C19C -145.5(16) . . . . ?
 C25C C24C C21C C22C 1(2) . . . . ?
 C25C C23C C26C C6C -133.2(16) . . . . ?
 C25C C23C C26C C27C 0(2) . . . . ?
 C24C C11C C12C C9C -133(2) 2_676 . . . ?
 C24C C11C C12C C30C 10(2) 2_676 . . . ?
 C24C C25C C23C C22C 1.7(19) . . . . ?
 C24C C25C C23C C26C 146.8(16) . . . . ?
 C24C C21C C22C C23C 1(2) . . . . ?
 C24C C21C C22C C4C -134.7(17) . . . . ?
 C21C C19C C20C C16C -137.0(15) . . . . ?
 C21C C19C C20C C3C 6.6(16) . . . . ?
 C21C C22C C23C C25C -1.4(17) . . . . ?
 C21C C22C C23C C26C -140.5(19) . . . . ?
 C21C C22C C4C C5C 132.5(15) . . . . ?
 C21C C22C C4C C3C -8(2) . . . . ?
 C22C C23C C26C C6C 1(3) . . . . ?
 C22C C23C C26C C27C 134.0(19) . . . . ?
 C22C C4C C3C C20C 6.6(16) . . . . ?
 C22C C4C C3C C2C 147.0(13) . . . . ?
 C23C C25C C24C C11C -153(2) . . . 2_676 ?
 C23C C25C C24C C21C -1(2) . . . . ?
 C23C C22C C4C C5C -1(2) . . . . ?
 C23C C22C C4C C3C -141.7(13) . . . . ?
 C23C C26C C27C C29C -134.4(18) . . . . ?
 C23C C26C C27C C28C 4(2) . . . . ?
 C26B C14B C13B C9B 0.0 . . . . ?
 C26B C14B C13B C12B -137.2(18) . . . . ?
 C26B C14B C15B C16B 138.8(12) . . . . ?
 C26B C14B C15B C20B 1.9(18) . . . . ?
 C26B C10B C11B C27B -1.9(16) . . . . ?
 C26B C10B C11B C6B -138.4(11) . . . . ?
 C26B C22B C23B C27B 5.2(18) . . . . ?
 C26B C22B C23B C24B 143.1(16) . . . . ?
 C14B C26B C10B C9B 0.0 . . . . ?
 C14B C26B C10B C11B 143.9(12) . . . . ?
 C14B C26B C22B C21B -1.4(17) . . . . ?
 C14B C26B C22B C23B -140.6(11) . . . . ?
 C14B C13B C9B C10B 0.0 . . . . ?
 C14B C13B C9B C3B -141.8(15) . . . . ?
 C14B C13B C12B C29B 142(2) . . . 2_655 ?
 C14B C13B C12B C17B -14(3) . . . . ?
 C14B C15B C20B C21B -5(2) . . . . ?
 C14B C15B C20B C19B 141.5(17) . . . . ?
 C13B C14B C15B C16B 1.1(18) . . . . ?
 C13B C14B C15B C20B -135.7(13) . . . . ?
 C13B C9B C10B C26B 0.0 . . . . ?
 C13B C9B C10B C11B -142.8(12) . . . . ?
 C13B C9B C3B C4B 139(2) . . . . ?
 C13B C9B C3B C2B -6(2) . . . . ?
 C13B C12B C17B C16B 17(4) . . . . ?
 C13B C12B C17B C8B 153(2) . . . 2_655 ?
 C9B C13B C12B C29B 8(3) . . . 2_655 ?
 C9B C13B C12B C17B -148(2) . . . . ?
 C9B C10B C11B C27B 137.1(12) . . . . ?
 C9B C10B C11B C6B 0.6(15) . . . . ?
 C9B C3B C2B C1B 145.4(18) . . . . ?
 C9B C3B C2B C29B 9(4) . . . 2_655 ?
 C10B C26B C14B C13B 0.0 . . . . ?
 C10B C26B C14B C15B -142.2(15) . . . . ?
 C10B C26B C22B C21B 138.1(11) . . . . ?
 C10B C26B C22B C23B -1.1(17) . . . . ?
 C10B C9B C3B C4B 0(3) . . . . ?
 C10B C9B C3B C2B -144.6(18) . . . . ?
 C27B C7B C5B C6B 0.0 . . . . ?
 C27B C7B C5B C18B 140.8(17) . . . 2_655 ?
 C27B C7B C8B C17B -142.4(15) . . . 2_655 ?
 C27B C7B C8B C28B -10(3) . . . . ?
 C7B C27B C11B C10B -140.5(14) . . . . ?
 C7B C27B C11B C6B 0.0 . . . . ?
 C7B C27B C23B C24B -1.4(18) . . . . ?
 C7B C27B C23B C22B 133.3(13) . . . . ?
 C7B C5B C6B C11B 0.0 . . . . ?
 C7B C5B C6B C4B 147(2) . . . . ?
 C7B C8B C28B C24B 17(4) . . . . ?
 C7B C8B C28B C29B -137(3) . . . . ?
 C5B C7B C8B C17B -2(3) . . . 2_655 ?
 C5B C7B C8B C28B 130(2) . . . . ?
 C5B C6B C11B C10B 141.4(13) . . . . ?
 C5B C6B C11B C27B 0.0 . . . . ?
 C5B C6B C4B C3B -134(2) . . . . ?
 C5B C6B C4B C30B -8(3) . . . 2_655 ?
 C5B C18B C16B C15B 145(2) 2_655 . . . ?
 C5B C18B C16B C17B 2(2) 2_655 . . . ?
 C5B C18B C19B C20B -141(3) 2_655 . . . ?
 C5B C18B C19B C30B 6(3) 2_655 . . . ?
 C6B C4B C3B C9B -5(4) . . . . ?
 C6B C4B C3B C2B 139(3) . . . . ?
 C11B C27B C7B C5B 0.0 . . . . ?
 C11B C27B C7B C8B 146(2) . . . . ?
 C11B C27B C23B C24B -142.1(12) . . . . ?
 C11B C27B C23B C22B -7.3(19) . . . . ?
 C11B C6B C4B C3B 8(4) . . . . ?
 C11B C6B C4B C30B 135(2) . . . 2_655 ?
 C24B C25B C21B C22B 0.0 . . . . ?
 C24B C25B C21B C20B -142.6(17) . . . . ?
 C25B C24B C23B C27B 140.3(16) . . . . ?
 C25B C24B C23B C22B 0.0 . . . . ?
 C25B C24B C28B C29B -2(3) . . . . ?
 C25B C24B C28B C8B -147(2) . . . . ?
 C25B C21B C22B C26B -144.1(16) . . . . ?
 C25B C21B C22B C23B 0.0 . . . . ?
 C25B C21B C20B C15B 143.0(13) . . . . ?
 C25B C21B C20B C19B 1.1(19) . . . . ?
 C21B C22B C23B C27B -138.0(18) . . . . ?
 C21B C22B C23B C24B 0.0 . . . . ?
 C21B C20B C19B C18B 146.0(16) . . . . ?
 C21B C20B C19B C30B -3(2) . . . . ?
 C22B C26B C14B C13B 143.5(14) . . . . ?
 C22B C26B C14B C15B 1.2(17) . . . . ?
 C22B C26B C10B C9B -144.4(13) . . . . ?
 C22B C26B C10B C11B -0.5(16) . . . . ?
 C22B C21B C20B C15B 5(2) . . . . ?
 C22B C21B C20B C19B -137.0(13) . . . . ?
 C23B C27B C7B C5B -144.0(16) . . . . ?
 C23B C27B C7B C8B 2(2) . . . . ?
 C23B C27B C11B C10B 5.7(18) . . . . ?
 C23B C27B C11B C6B 146.2(16) . . . . ?
 C23B C24B C25B C21B 0.0 . . . . ?
 C23B C24B C25B C1B -141(2) . . . 2_655 ?
 C23B C24B C28B C29B 128(3) . . . . ?
 C23B C24B C28B C8B -17(3) . . . . ?
 C4B C6B C11B C10B -6(2) . . . . ?
 C4B C6B C11B C27B -147(2) . . . . ?
 C4B C3B C2B C1B -2(3) . . . . ?
 C4B C3B C2B C29B -139(3) . . . 2_655 ?
 C3B C9B C10B C26B 144.9(15) . . . . ?
 C3B C9B C10B C11B 2.0(16) . . . . ?
 C3B C2B C1B C25B -140(3) . . . 2_655 ?
 C3B C2B C1B C30B 2(3) . . . 2_655 ?
 C2B C29B C28B C24B 6(5) 2_655 . . . ?
 C2B C29B C28B C8B 153(3) 2_655 . . . ?
 C1B C25B C21B C22B 145(2) 2_655 . . . ?
 C1B C25B C21B C20B 2(2) 2_655 . . . ?
 C18B C5B C6B C11B -145.3(16) 2_655 . . . ?
 C18B C5B C6B C4B 1(2) 2_655 . . . ?
 C18B C16B C15B C14B -141.0(16) . . . . ?
 C18B C16B C15B C20B 0.0 . . . . ?
 C18B C16B C17B C12B 127(2) . . . . ?
 C18B C16B C17B C8B 3(2) . . . 2_655 ?
 C18B C19B C30B C4B 0(3) . . . 2_655 ?
 C18B C19B C30B C1B -142(2) . . . 2_655 ?
 C16B C18B C19B C20B 0.0 . . . . ?
 C16B C18B C19B C30B 147(2) . . . . ?
 C16B C15B C20B C21B -146.5(18) . . . . ?
 C16B C15B C20B C19B 0.0 . . . . ?
 C15B C14B C13B C9B 141.9(14) . . . . ?
 C15B C14B C13B C12B 5(2) . . . . ?
 C15B C16B C17B C12B -12(3) . . . . ?
 C15B C16B C17B C8B -135.9(18) . . . 2_655 ?
 C15B C20B C19B C18B 0.0 . . . . ?
 C15B C20B C19B C30B -149(2) . . . . ?
 C20B C21B C22B C26B -1.7(19) . . . . ?
 C20B C21B C22B C23B 142.4(18) . . . . ?
 C20B C19B C30B C4B 143.8(18) . . . 2_655 ?
 C20B C19B C30B C1B 1(4) . . . 2_655 ?
 C19B C18B C16B C15B 0.0 . . . . ?
 C19B C18B C16B C17B -142.3(16) . . . . ?
 C1BA C1S C2S C4S -16(7) . . . . ?
 C4S C6S C8S C1BA 26(8) . . . . ?
 C18D C28D C27D C26D 136(2) . . . . ?
 C18D C28D C27D C1D 1.4(19) . . . 2_666 ?
 C18D C28D C30D C24D -133.0(13) . . . . ?
 C18D C28D C30D C21D 4.7(19) . . . . ?
 C18D C19D C14D C13D -140.4(12) . . . . ?
 C18D C19D C14D C15D 3(2) . . . . ?
 C18D C19D C20D C29D 139.0(14) . . . . ?
 C18D C19D C20D C21D -3.0(15) . . . . ?
 C18D C17D C16D C4D 134(2) . . . 2_666 ?
 C18D C17D C16D C15D -12(4) . . . . ?
 C28D C18D C19D C14D 140.1(13) . . . . ?
 C28D C18D C19D C20D 4.8(19) . . . . ?
 C28D C18D C17D C1D -7(2) . . . 2_666 ?
 C28D C18D C17D C16D -139(2) . . . . ?
 C28D C30D C21D C20D -2.9(15) . . . . ?
 C28D C30D C21D C23D -142.6(12) . . . . ?
 C6S C4S C2S C1S 25(13) . . . . ?
 C6S C5S C7S C3S 16(8) . . . . ?
 C4D C3D C5D C6D -146(2) . . . . ?
 C4D C3D C5D C23D 2(2) . . . . ?
 C4D C9D C11D C15D 4(3) 2_666 . . . ?
 C4D C9D C11D C10D 152(2) 2_666 . . . ?
 C26D C25D C24D C22D -137(2) . . . . ?
 C26D C25D C24D C30D 2(3) . . . . ?
 C26D C8D C7D C6D -137(2) 2_666 . . . ?
 C26D C8D C7D C2D -1(3) 2_666 . . . ?
 C26D C8D C12D C13D 136(2) 2_666 . . . ?
 C26D C8D C12D C10D -2(3) 2_666 . . . ?
 C25D C26D C27D C28D 5(4) . . . . ?
 C25D C26D C27D C1D 134(2) . . . 2_666 ?
 C25D C24D C30D C28D -2.9(17) . . . . ?
 C25D C24D C30D C21D -144.7(16) . . . . ?
 C25D C10D C11D C9D -10(4) 2_666 . . . ?
 C25D C10D C11D C15D 138.3(17) 2_666 . . . ?
 C5S C6S C17S C2S -2(5) . . . . ?
 C5S C6S C17S Cl1 -166(3) . . . . ?
 C1S C1BA C8S C6S -15(5) . . . . ?
 C2S C4S C6S C8S -30(14) . . . . ?
 C2S C3S C7S C5S 6(5) . . . . ?
 C8D C26D C25D C24D 142(2) 2_666 . . . ?
 C8D C26D C25D C10D -9(3) 2_666 . . 2_666 ?
 C8D C26D C27D C28D -135(2) 2_666 . . . ?
 C8D C26D C27D C1D -7(4) 2_666 . . 2_666 ?
 C8D C7D C2D C3D -139(2) . . . . ?
 C8D C7D C2D C1D -4(3) . . . . ?
 C8D C12D C13D C14D -136.1(19) . . . . ?
 C8D C12D C13D C29D 10(3) . . . . ?
 C8D C12D C10D C25D 7(3) . . . 2_666 ?
 C8D C12D C10D C11D 121(3) . . . . ?
 C3S C2S C17S C6S 19(4) . . . . ?
 C3S C2S C17S Cl1 -178(3) . . . . ?
 C6D C7D C2D C3D 0.0 . . . . ?
 C6D C7D C2D C1D 135(3) . . . . ?
 C6D C5D C23D C22D 137.5(16) . . . . ?
 C6D C5D C23D C21D 3(2) . . . . ?
 C6D C29D C20D C19D -141.4(17) . . . . ?
 C6D C29D C20D C21D 0.8(18) . . . . ?
 C7D C8D C12D C13D -9(4) . . . . ?
 C7D C8D C12D C10D -148(3) . . . . ?
 C7D C6D C5D C3D 0.0 . . . . ?
 C7D C6D C5D C23D -148(2) . . . . ?
 C7D C6D C29D C13D 3(2) . . . . ?
 C7D C6D C29D C20D 140.6(14) . . . . ?
 C7D C2D C3D C4D 140(3) . . . . ?
 C7D C2D C3D C5D 0.0 . . . . ?
 C7D C2D C1D C27D 11(3) . . . 2_666 ?
 C7D C2D C1D C17D -140(2) . . . 2_666 ?
 C2D C3D C5D C6D 0.0 . . . . ?
 C2D C3D C5D C23D 148.3(17) . . . . ?
 C3D C2D C1D C27D 142.5(19) . . . 2_666 ?
 C3D C2D C1D C17D -9(3) . . . 2_666 ?
 C3D C5D C23D C22D -6.3(18) . . . . ?
 C3D C5D C23D C21D -140.9(14) . . . . ?
 C5D C6D C7D C8D 142(2) . . . . ?
 C5D C6D C7D C2D 0.0 . . . . ?
 C5D C6D C29D C13D -137.5(15) . . . . ?
 C5D C6D C29D C20D 0(2) . . . . ?
 C12D C8D C7D C6D 6(3) . . . . ?
 C12D C8D C7D C2D 141(2) . . . . ?
 C12D C13D C29D C6D -7(2) . . . . ?
 C12D C13D C29D C20D -149.8(19) . . . . ?
 C12D C10D C11D C9D -122(4) . . . . ?
 C12D C10D C11D C15D 26(4) . . . . ?
 C8S C1BA C1S C2S 11(4) . . . . ?
 C9D C4D C3D C2D -133(2) 2_666 . . . ?
 C9D C4D C3D C5D 5(3) 2_666 . . . ?
 C9D C22D C24D C25D -3(3) 2_666 . . . ?
 C9D C22D C24D C30D -145(3) 2_666 . . . ?
 C9D C22D C23D C5D 2(3) 2_666 . . . ?
 C9D C22D C23D C21D 142(3) 2_666 . . . ?
 Cl2 C4S C6S C8S -176(5) . . . . ?
 Cl2 C4S C2S C1S 172(5) . . . . ?
 C24A C23A C25A C27A 8(3) . . . . ?
 C24A C23A C25A C26A -134(2) . . . . ?
 C12B C13B C9B C10B 139.1(17) . . . . ?
 C12B C13B C9B C3B -3(2) . . . . ?
 C12B C29B C28B C24B -140(3) 2_655 . . . ?
 C12B C29B C28B C8B 7(3) 2_655 . . . ?
 C30C C14C C15C C16C -117(2) . . . . ?
 C30C C14C C15C C28C -13(2) . . . 2_676 ?
 C30C C14C C2C C1C 0(2) . . . . ?
 C30C C14C C2C C3C 135.1(17) . . . . ?
 C15C C14C C30C C12C 159(2) . . . . ?
 C15C C14C C30C C13C 10(3) . . . . ?
 C15C C14C C2C C1C -156.9(18) . . . . ?
 C15C C14C C2C C3C -22(3) . . . . ?
 C15C C16C C17C C18C -157(2) . . . . ?
 C15C C16C C17C C29C -9(3) . . . 2_676 ?
 C19D C18D C28D C27D -145.8(15) . . . . ?
 C19D C18D C28D C30D -6(2) . . . . ?
 C19D C18D C17D C1D 142.1(17) . . . 2_666 ?
 C19D C18D C17D C16D 11(3) . . . . ?
 C19D C14D C13D C12D 149.9(19) . . . . ?
 C19D C14D C13D C29D 0.0 . . . . ?
 C19D C14D C15D C11D -133.9(17) . . . . ?
 C19D C14D C15D C16D -5(3) . . . . ?
 C19D C20D C21D C30D 2.0(14) . . . . ?
 C19D C20D C21D C23D 137.6(9) . . . . ?
 C14D C19D C20D C29D 0.0 . . . . ?
 C14D C19D C20D C21D -142.0(12) . . . . ?
 C14D C13D C29D C6D 143.0(16) . . . . ?
 C14D C13D C29D C20D 0.0 . . . . ?
 C14D C15D C11D C9D 133(3) . . . . ?
 C14D C15D C11D C10D -20(3) . . . . ?
 C14D C15D C16D C4D -141(2) . . . 2_666 ?
 C14D C15D C16D C17D 9(5) . . . . ?
 C13D C12D C10D C25D -131(2) . . . 2_666 ?
 C13D C12D C10D C11D -17(5) . . . . ?
 C13D C14D C15D C11D 7(3) . . . . ?
 C13D C14D C15D C16D 136(2) . . . . ?
 C13D C29D C20D C19D 0.0 . . . . ?
 C13D C29D C20D C21D 142.2(11) . . . . ?
 C29D C6D C7D C8D -2(2) . . . . ?
 C29D C6D C7D C2D -144(2) . . . . ?
 C29D C6D C5D C3D 146(2) . . . . ?
 C29D C6D C5D C23D -2(3) . . . . ?
 C29D C20D C21D C30D -135.6(10) . . . . ?
 C29D C20D C21D C23D -0.1(12) . . . . ?
 C20D C19D C14D C13D 0.0 . . . . ?
 C20D C19D C14D C15D 143.9(17) . . . . ?
 C20D C21D C23D C5D -1.8(16) . . . . ?
 C20D C21D C23D C22D -140.2(11) . . . . ?
 C7C C8C C10C C18C 3(2) . . . 2_676 ?
 C7C C8C C10C C11C -138.1(15) . . . . ?
 C7C C6C C26C C23C 141(2) . . . . ?
 C7C C6C C26C C27C 0.0 . . . . ?
 C7C C6C C5C C1C -3.1(18) . . . . ?
 C7C C6C C5C C4C -141.2(12) . . . . ?
 C6C C7C C29C C17C -144(3) . . . 2_676 ?
 C6C C7C C29C C27C 0.0 . . . . ?
 C6C C26C C27C C29C 0.0 . . . . ?
 C6C C26C C27C C28C 138(2) . . . . ?
 C6C C5C C4C C22C 2.1(16) . . . . ?
 C6C C5C C4C C3C 145.8(13) . . . . ?
 C26C C6C C5C C1C 135.9(14) . . . . ?
 C26C C6C C5C C4C -2.1(18) . . . . ?
 C26C C27C C29C C17C 140(3) . . . 2_676 ?
 C26C C27C C29C C7C 0.0 . . . . ?
 C26C C27C C28C C15C -149.8(16) . . . 2_676 ?
 C26C C27C C28C C13C 6(3) . . . 2_676 ?
 C29C C7C C6C C26C 0.0 . . . . ?
 C29C C7C C6C C5C 147.2(15) . . . . ?
 C29C C27C C28C C15C -17(3) . . . 2_676 ?
 C29C C27C C28C C13C 138(2) . . . 2_676 ?
 C27D C28D C30D C24D 4.5(19) . . . . ?
 C27D C28D C30D C21D 142.3(14) . . . . ?
 C27D C26D C25D C24D -4(4) . . . . ?
 C27D C26D C25D C10D -155(2) . . . 2_666 ?
 C17D C18D C28D C27D 3.6(18) . . . . ?
 C17D C18D C28D C30D 143.6(14) . . . . ?
 C17D C18D C19D C14D -6.2(19) . . . . ?
 C17D C18D C19D C20D -141.5(13) . . . . ?
 C13A C12A C11A C17A 4(3) . . . . ?
 C13A C12A C11A C10A -148(3) . . . . ?
 C28A C29A C30A C7A 7(4) . . . . ?
 C28A C29A C30A C18A 133(3) . . . 2_865 ?
 C28A C27A C8A C9A -144.6(19) . . . . ?
 C28A C27A C8A C7A 0(2) . . . . ?
 C28A C27A C25A C23A 6.6(18) . . . . ?
 C28A C27A C25A C26A 151.9(15) . . . . ?
 C1D C2D C3D C4D 2(2) . . . . ?
 C1D C2D C3D C5D -138(3) . . . . ?
 C1D C17D C16D C4D 7(4) 2_666 . . 2_666 ?
 C1D C17D C16D C15D -139(3) 2_666 . . . ?
 C22D C9D C11D C15D -145(4) 2_666 . . . ?
 C22D C9D C11D C10D 3(6) 2_666 . . . ?
 C22D C24D C30D C28D 141.8(12) . . . . ?
 C22D C24D C30D C21D 0.0 . . . . ?
 C24D C22D C23D C5D -139.4(13) . . . . ?
 C24D C22D C23D C21D 0.0 . . . . ?
 C24D C30D C21D C20D 139.7(12) . . . . ?
 C24D C30D C21D C23D 0.0 . . . . ?
 C30D C28D C27D C26D -6(3) . . . . ?
 C30D C28D C27D C1D -140.1(16) . . . 2_666 ?
 C30D C21D C23D C5D 138.4(16) . . . . ?
 C30D C21D C23D C22D 0.0 . . . . ?
 C23D C22D C24D C25D 142.8(14) . . . . ?
 C23D C22D C24D C30D 0.0 . . . . ?
 C18A C19A C20A C21A -143.5(19) . . . . ?
 C18A C19A C20A C22A 5(3) . . . . ?
 C29B C2B C1B C25B -2(4) 2_655 . . 2_655 ?
 C29B C2B C1B C30B 140(3) 2_655 . . 2_655 ?
 C29B C12B C17B C16B -139(2) 2_655 . . . ?
 C29B C12B C17B C8B -4(3) 2_655 . . 2_655 ?
 C15D C14D C13D C12D 3(2) . . . . ?
 C15D C14D C13D C29D -146.8(16) . . . . ?
 C30A C29A C28A C27A -6(4) . . . . ?
 C30A C29A C28A C14A -139(3) . . . 2_865 ?
 C17B C16B C15B C14B 2(2) . . . . ?
 C17B C16B C15B C20B 143.4(18) . . . . ?
 C17B C8B C28B C24B 149.0(18) 2_655 . . . ?
 C17B C8B C28B C29B -5(3) 2_655 . . . ?
 C10D C25D C24D C22D 11(2) 2_666 . . . ?
 C10D C25D C24D C30D 150.1(16) 2_666 . . . ?
 C10D C12D C13D C14D 1(3) . . . . ?
 C10D C12D C13D C29D 147(2) . . . . ?
 C15A C29A C28A C27A 141(3) 2_865 . . . ?
 C15A C29A C28A C14A 9(4) 2_865 . . 2_865 ?
 C15A C29A C30A C7A -138(3) 2_865 . . . ?
 C15A C29A C30A C18A -12(4) 2_865 . . 2_865 ?
 C15A C16A C19A C20A -140(2) . . . . ?
 C15A C16A C19A C18A 5(2) . . . . ?
 C15A C13A C14A C24A 137(3) . . . 2_865 ?
 C15A C13A C14A C28A -10(4) . . . 2_865 ?
 C11D C15D C16D C4D -4(3) . . . 2_666 ?
 C11D C15D C16D C17D 146(3) . . . . ?
 C1C C9C C8C C10C -139.3(18) . . . . ?
 C1C C9C C8C C7C 2(2) . . . . ?
 C1C C9C C12C C11C 145.5(16) . . . . ?
 C1C C9C C12C C30C 10(2) . . . . ?
 C1C C5C C4C C22C -143.7(14) . . . . ?
 C1C C5C C4C C3C 0.0 . . . . ?
 C5C C6C C26C C23C 1(2) . . . . ?
 C5C C6C C26C C27C -140.6(19) . . . . ?
 C5C C1C C2C C14C 140.4(13) . . . . ?
 C5C C1C C2C C3C 0.0 . . . . ?
 C5C C4C C3C C20C -140.4(12) . . . . ?
 C5C C4C C3C C2C 0.0 . . . . ?
 C4C C22C C23C C25C 138.2(15) . . . . ?
 C4C C22C C23C C26C -1(3) . . . . ?
 C4C C3C C2C C14C -137.7(15) . . . . ?
 C4C C3C C2C C1C 0.0 . . . . ?
 C3C C20C C16C C17C -140.7(13) . . . . ?
 C3C C20C C16C C15C 22(2) . . . . ?
 C2C C14C C30C C12C 3(3) . . . . ?
 C2C C14C C30C C13C -147(2) . . . . ?
 C2C C14C C15C C16C 41(4) . . . . ?
 C2C C14C C15C C28C 144.9(17) . . . 2_676 ?
 C2C C1C C5C C6C -139.8(14) . . . . ?
 C2C C1C C5C C4C 0.0 . . . . ?
 C8B C7B C5B C6B -143.3(18) . . . . ?
 C8B C7B C5B C18B -3(2) . . . 2_655 ?
 C16D C4D C3D C2D 1(3) 2_666 . . . ?
 C16D C4D C3D C5D 139(2) 2_666 . . . ?
 C16D C15D C11D C9D 0(3) . . . . ?
 C16D C15D C11D C10D -153(2) . . . . ?
 C17S C6S C5S C7S -18(8) . . . . ?
 C17S C2S C3S C7S -21(5) . . . . ?
 C6A C1A C2A C3A 11(4) . . . . ?
 C6A C1A C2A C24A 150(3) . . . 2_865 ?
 C6A C5A C7A C8A 157(2) . . . . ?
 C6A C5A C7A C30A 3(4) . . . . ?
 C28C C27C C29C C17C 5(3) . . . 2_676 ?
 C28C C27C C29C C7C -135.4(19) . . . . ?
 C30B C4B C3B C9B -143.0(19) 2_655 . . . ?
 C30B C4B C3B C2B 2(3) 2_655 . . . ?
 C13C C25C C24C C11C -1(6) 2_676 . . 2_676 ?
 C13C C25C C24C C21C 151(5) 2_676 . . . ?
 C13C C25C C23C C22C -160(3) 2_676 . . . ?
 C13C C25C C23C C26C -15(3) 2_676 . . . ?
 C28B C24B C25B C21B 138.5(17) . . . . ?
 C28B C24B C25B C1B -2(2) . . . 2_655 ?
 C28B C24B C23B C27B 9(2) . . . . ?
 C28B C24B C23B C22B -131(2) . . . . ?
 C14A C13A C15A C29A 6(5) . . . 2_865 ?
 C14A C13A C15A C16A -140(3) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'


#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF1_C70
_audit_creation_date              2015-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.09 svn.r3130 for OlexSys, GUI svn.r4987)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF1C70
_chemical_formula_moiety          'C30 H20 S8, C70'
_chemical_formula_sum             'C100 H21 S8'
_chemical_formula_weight          1478.65
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C100 H20 S8'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                    10.3115(7)
_cell_length_b                    10.6597(7)
_cell_length_c                    14.2727(14)
_cell_angle_alpha                 68.533(8)
_cell_angle_beta                  88.990(7)
_cell_angle_gamma                 80.494(6)
_cell_volume                      1438.4(2)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     2131
_cell_measurement_temperature     150.0(1)
_cell_measurement_theta_max       67.3680
_cell_measurement_theta_min       6.5180
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     3.390
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.61902
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.707
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              749
_exptl_crystal_size_max           0.17
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.01
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1270
_diffrn_reflns_av_unetI/netI      0.1422
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_number             9085
_diffrn_reflns_point_group_measured_fraction_full 0.585
_diffrn_reflns_point_group_measured_fraction_max 0.508
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          77.893
_diffrn_reflns_theta_min          4.352
_diffrn_ambient_temperature       150.0(1)
_diffrn_detector_area_resol_mean  16.0733
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   29.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00  117.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   95.00  124.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  165.0000 -163.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   71.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  9 omega  -19.00   52.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
 10 omega   59.00  123.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
 11 omega   88.00  115.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  107.00  145.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
 13 omega   58.00   85.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega   53.00   92.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 15 omega   83.00  110.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 16 omega   96.00  175.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   50.00  126.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00   93.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00   84.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   50.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 22 omega   42.00  130.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 23 omega   35.00   92.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 24 omega   45.00   82.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 25 omega   79.00  111.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 26 omega   36.00  109.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -116.0000  -39.0000 73

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00  177.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000   60.0000 137
;
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       -0.0126216000
_diffrn_orient_matrix_UB_12       -0.0373096000
_diffrn_orient_matrix_UB_13       0.1143503000
_diffrn_orient_matrix_UB_21       0.1418493000
_diffrn_orient_matrix_UB_22       0.0235385000
_diffrn_orient_matrix_UB_23       0.0094257000
_diffrn_orient_matrix_UB_31       -0.0521206000
_diffrn_orient_matrix_UB_32       0.1513037000
_diffrn_orient_matrix_UB_33       -0.0177962000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage          0.186
_reflns_Friedel_fraction_full     0.188
_reflns_Friedel_fraction_max      0.159
_reflns_number_gt                 3195
_reflns_number_total              6249
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      66.97
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          1.174
_refine_diff_density_min          -0.767
_refine_diff_density_rms          0.198
_refine_ls_abs_structure_details
;
 Flack x determined using 405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.49(8)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      817
_refine_ls_number_reflns          6249
_refine_ls_number_restraints      701
_refine_ls_R_factor_all           0.1923
_refine_ls_R_factor_gt            0.1163
_refine_ls_restrained_S_all       1.061
_refine_ls_shift/su_max           0.722
_refine_ls_shift/su_mean          0.006
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1547P)²+47.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2271
_refine_ls_wR_factor_ref          0.2432
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C63A-C48A
 2.84 with sigma of 0.02
 C47A-C65A
 2.84 with sigma of 0.02
 C66A-C64A
 2.84 with sigma of 0.02
 C66A-C65A
 1.42 with sigma of 0.02
 C44A-C62A
 2.84 with sigma of 0.02
 C43A-C63A
 2.84 with sigma of 0.02
 C64A-C61A
 2.84 with sigma of 0.02
 C66A-C68A
 2.84 with sigma of 0.02
 C65A-C52A
 2.84 with sigma of 0.02
 C51A-C67A
 2.84 with sigma of 0.02
 C69A-C55A
 2.84 with sigma of 0.02
 C56A-C67A
 2.84 with sigma of 0.02
 C62A-C59A
 2.84 with sigma of 0.02
 C60A-C69A
 2.84 with sigma of 0.02
 C67A-C56A
 2.84 with sigma of 0.02
 C69A-C55A
 2.84 with sigma of 0.02
 C17A-C3A
 2.84 with sigma of 0.02
 C4A-C16A
 2.84 with sigma of 0.02
 C15A-C18A
 2.84 with sigma of 0.02
 C18A-C6A
 2.84 with sigma of 0.02
 C19A-C5A
 2.84 with sigma of 0.02
 C4A-C20A
 2.84 with sigma of 0.02
 C5A-C8A
 2.84 with sigma of 0.02
 C7A-C1A
 2.84 with sigma of 0.02
 C9A-C6A
 2.84 with sigma of 0.02
 C7A-C8A
 1.42 with sigma of 0.02
 C8A-C9A
 1.42 with sigma of 0.02
 C22A-C25A
 2.84 with sigma of 0.02
 C8A-C23A
 2.84 with sigma of 0.02
 C7A-C24A
 2.84 with sigma of 0.02
 C25A-C24A
 1.42 with sigma of 0.02
 C24A-C23A
 1.42 with sigma of 0.02
 C19A-C40A
 2.84 with sigma of 0.02
 C20A-C39A
 2.84 with sigma of 0.02
 C38A-C21A
 2.84 with sigma of 0.02
 C39A-C38A
 1.42 with sigma of 0.02
 C39A-C40A
 1.42 with sigma of 0.02
 C28A-C31A
 2.84 with sigma of 0.02
 C28A-C10A
 2.84 with sigma of 0.02
 C28A-C47A
 2.84 with sigma of 0.02
 C27A-C48A
 2.84 with sigma of 0.02
 C46A-C49A
 2.84 with sigma of 0.02
 C27A-C11A
 2.84 with sigma of 0.02
 C29A-C26A
 2.84 with sigma of 0.02
 C29A-C50A
 2.84 with sigma of 0.02
 C49A-C30A
 2.84 with sigma of 0.02
 C31A-C30A
 1.42 with sigma of 0.02
 C31A-C50A
 1.42 with sigma of 0.02
 C36A-C35A
 1.42 with sigma of 0.02
 C36A-C37A
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C46A) \\sim Ueq,
Uanis(C50A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C66A) \\sim Ueq,
Uanis(C49A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq,
Uanis(C65A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(S8) \\sim Ueq, Uanis(S5) \\sim Ueq, Uanis(S4) \\sim Ueq,
Uanis(S3) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C64A)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C19A) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C25A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C34A) \\sim Ueq,
Uanis(C16A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22A)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(S6)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq,
Uanis(C28A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C24(H24), C20(H20), C21(H21), C22(H22), C23(H23)
4.b Fitted pentagon refined as free rotating group:
 C7A(C22A,C21A,C20A,C6A), C43A(C42A,C41A,C60A,C61A), C15A(C16A,C34A,C33A,C14A),
  C9A(C10A,C26A,C25A,C8A), C19A(C18A,C17A,C37A,C38A), C47A(C64A,C44A,C45A,C46A),
  C66A(C51A,C50A,C49A,C48A), C12A(C11A,C29A,C30A,C13A), C63A(C62A,C69A,C67A,
 C65A), C68A(C55A,C54A,C53A,C52A), C2A(C1A,C5A,C4A,C3A), C70A(C59A,C58A,C57A,
 C56A)
4.c Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C25), C13(C14,C15,C16,C17,C18), C7(C8,C9,C10,C11,C12),
 C24(C19,C20,C21,C22,C23)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S2 S 0.5738(9) 0.9917(10) 0.8415(8) 0.053(2) Uani 1 1 d . U . . .
 S3 S 0.5337(8) 1.1662(10) 0.6045(8) 0.052(2) Uani 1 1 d . U . . .
 S8 S 0.2625(9) 1.1779(10) 0.3703(9) 0.058(3) Uani 1 1 d . U . . .
 S7 S 0.4698(8) 1.3730(9) 0.3936(8) 0.047(2) Uani 1 1 d . U . . .
 S5 S 0.4529(10) 0.6104(11) 1.0346(9) 0.067(3) Uani 1 1 d . U . . .
 S1 S 0.3905(8) 0.8157(10) 0.8233(8) 0.050(2) Uani 1 1 d . U . . .
 S4 S 0.3514(8) 0.9914(10) 0.5832(8) 0.056(3) Uani 1 1 d . U . . .
 S6 S 0.6567(9) 0.8042(10) 1.0597(9) 0.064(3) Uani 1 1 d . U . . .
 C26 C 0.4061(18) 0.945(2) 0.3558(16) 0.044(8) Uani 1 1 d . U . . .
 H26 H 0.4722 0.9500 0.3970 0.053 Uiso 1 1 calc R . . . .
 C27 C 0.4224(18) 0.841(2) 0.3177(17) 0.045(9) Uani 1 1 d G U . . .
 H27 H 0.4995 0.7764 0.3334 0.054 Uiso 1 1 calc R . . . .
 C28 C 0.324(2) 0.833(2) 0.2561(17) 0.044(8) Uani 1 1 d G U . . .
 H28 H 0.3346 0.7631 0.2306 0.053 Uiso 1 1 calc R . . . .
 C29 C 0.2085(19) 0.929(2) 0.2326(17) 0.049(9) Uani 1 1 d G U . . .
 H29 H 0.1425 0.9234 0.1914 0.059 Uiso 1 1 calc R . . . .
 C30 C 0.1922(17) 1.033(2) 0.2708(17) 0.041(8) Uani 1 1 d G U . . .
 H30 H 0.1151 1.0971 0.2551 0.049 Uiso 1 1 calc R . . . .
 C25 C 0.291(2) 1.0408(19) 0.3324(16) 0.041(8) Uani 1 1 d G U . . .
 C3 C 0.548(3) 0.866(4) 0.935(3) 0.047(8) Uani 1 1 d . U . . .
 C13 C 0.6320(18) 0.9475(17) 1.0936(16) 0.031(7) Uani 1 1 d . U . . .
 C14 C 0.5197(16) 1.047(2) 1.0676(15) 0.033(7) Uani 1 1 d G U . . .
 H14 H 0.4524 1.0424 1.0273 0.039 Uiso 1 1 calc R . . . .
 C15 C 0.5081(18) 1.155(2) 1.1020(17) 0.038(8) Uani 1 1 d G U . . .
 H15 H 0.4330 1.2219 1.0846 0.046 Uiso 1 1 calc R . . . .
 C16 C 0.609(2) 1.163(2) 1.1622(19) 0.053(9) Uani 1 1 d G U . . .
 H16 H 0.6009 1.2345 1.1852 0.064 Uiso 1 1 calc R . . . .
 C17 C 0.721(2) 1.063(3) 1.188(2) 0.075(13) Uani 1 1 d G U . . .
 H17 H 0.7882 1.0676 1.2285 0.090 Uiso 1 1 calc R . . . .
 C18 C 0.7326(17) 0.955(2) 1.1539(18) 0.049(9) Uani 1 1 d G U . . .
 H18 H 0.8077 0.8881 1.1712 0.059 Uiso 1 1 calc R . . . .
 C5 C 0.458(4) 1.205(4) 0.490(3) 0.047(9) Uani 1 1 d . U . . .
 C7 C 0.2945(15) 0.641(2) 1.0763(15) 0.032(7) Uani 1 1 d . U . . .
 C8 C 0.201(2) 0.7587(17) 1.0345(13) 0.039(8) Uani 1 1 d G U . . .
 H8 H 0.2201 0.8317 0.9792 0.047 Uiso 1 1 calc R . . . .
 C9 C 0.0775(18) 0.7671(19) 1.0753(16) 0.041(8) Uani 1 1 d G U . . .
 H9 H 0.0147 0.8456 1.0473 0.049 Uiso 1 1 calc R . . . .
 C10 C 0.0483(16) 0.658(2) 1.1579(16) 0.062(11) Uani 1 1 d G U . . .
 H10 H -0.0340 0.6636 1.1852 0.074 Uiso 1 1 calc R . . . .
 C11 C 0.142(2) 0.541(2) 1.1997(14) 0.041(8) Uani 1 1 d G U . . .
 H11 H 0.1227 0.4677 1.2550 0.049 Uiso 1 1 calc R . . . .
 C12 C 0.2653(18) 0.5323(17) 1.1589(15) 0.047(8) Uani 1 1 d G U . . .
 H12 H 0.3281 0.4538 1.1869 0.056 Uiso 1 1 calc R . . . .
 C24 C 0.6654(19) 1.4571(18) 0.2661(17) 0.049(9) Uani 1 1 d . U . . .
 H24 H 0.6065 1.5391 0.2401 0.059 Uiso 1 1 calc R . . . .
 C19 C 0.6302(15) 1.347(2) 0.3448(16) 0.042(8) Uani 1 1 d G U . . .
 C20 C 0.718(2) 1.2247(19) 0.3837(14) 0.041(8) Uani 1 1 d G U . . .
 H20 H 0.6946 1.1511 0.4364 0.049 Uiso 1 1 calc R . . . .
 C21 C 0.8415(18) 1.2122(18) 0.3438(16) 0.040(8) Uani 1 1 d G U . . .
 H21 H 0.9004 1.1303 0.3698 0.048 Uiso 1 1 calc R . . . .
 C22 C 0.8768(16) 1.322(2) 0.2651(16) 0.040(8) Uani 1 1 d G U . . .
 H22 H 0.9593 1.3139 0.2384 0.048 Uiso 1 1 calc R . . . .
 C23 C 0.789(2) 1.445(2) 0.2262(15) 0.060(11) Uani 1 1 d G U . . .
 H23 H 0.8123 1.5183 0.1735 0.072 Uiso 1 1 calc R . . . .
 C7A C -0.0928(13) 1.134(2) 0.8348(15) 0.047(8) Uani 1 1 d D U . . .
 C22A C -0.1876(18) 1.200(2) 0.7534(12) 0.056(9) Uani 1 1 d DG U . . .
 C21A C -0.2894(17) 1.281(2) 0.7843(15) 0.060(10) Uani 1 1 d DG U . . .
 C20A C -0.2575(18) 1.266(2) 0.8848(15) 0.059(9) Uani 1 1 d DG U . . .
 C6A C -0.1360(17) 1.174(2) 0.9160(12) 0.076(12) Uani 1 1 d DG U . . .
 C2 C 0.468(3) 0.763(3) 0.949(3) 0.040(8) Uani 1 1 d . U . . .
 C43A C -0.1908(18) 1.431(2) 0.4879(17) 0.056(9) Uani 1 1 d D U . . .
 C42A C -0.237(2) 1.3500(16) 0.5811(16) 0.052(8) Uani 1 1 d G U . . .
 C41A C -0.338(2) 1.435(2) 0.6098(14) 0.045(8) Uani 1 1 d G U . . .
 C60A C -0.3534(19) 1.5688(18) 0.5344(18) 0.064(10) Uani 1 1 d DG U . . .
 C61A C -0.2625(19) 1.5658(18) 0.4590(14) 0.048(8) Uani 1 1 d DG U . . .
 C4 C 0.454(2) 1.026(3) 0.671(2) 0.020(5) Uani 1 1 d . U . . .
 C15A C 0.050(2) 1.5113(19) 0.9716(17) 0.064(10) Uani 1 1 d D U . . .
 C16A C -0.0727(19) 1.600(2) 0.939(2) 0.076(12) Uani 1 1 d DG U . . .
 C34A C -0.052(2) 1.714(2) 0.853(2) 0.053(9) Uani 1 1 d G U . . .
 C33A C 0.084(2) 1.696(2) 0.8324(16) 0.055(9) Uani 1 1 d G U . . .
 C14A C 0.1466(16) 1.570(2) 0.906(2) 0.055(9) Uani 1 1 d G U . . .
 C6 C 0.369(3) 1.143(3) 0.466(3) 0.036(7) Uani 1 1 d . U . . .
 C9A C 0.137(2) 1.139(3) 0.8730(12) 0.065(10) Uani 1 1 d D U . . .
 C10A C 0.2352(19) 1.198(3) 0.8089(16) 0.076(12) Uani 1 1 d DG U . . .
 C26A C 0.201(2) 1.211(2) 0.7095(14) 0.049(8) Uani 1 1 d DG U . . .
 C25A C 0.0818(18) 1.160(3) 0.7120(14) 0.066(11) Uani 1 1 d DG U . . .
 C8A C 0.0420(15) 1.116(3) 0.8131(16) 0.070(11) Uani 1 1 d DG U . . .
 C36A C -0.260(4) 1.735(3) 0.778(3) 0.080(13) Uani 1 1 d D U . . .
 C19A C -0.2818(19) 1.3855(15) 0.9107(16) 0.050(8) Uani 1 1 d D U . . .
 C18A C -0.1882(19) 1.4071(17) 0.9726(15) 0.074(12) Uani 1 1 d DG U . . .
 C17A C -0.1890(19) 1.5500(18) 0.9403(18) 0.059(10) Uani 1 1 d DG U . . .
 C37A C -0.283(2) 1.6168(14) 0.8584(15) 0.037(7) Uani 1 1 d DG U . . .
 C38A C -0.340(2) 1.5152(19) 0.8402(14) 0.063(10) Uani 1 1 d DG U . . .
 C1 C 0.468(4) 0.957(4) 0.766(3) 0.057(10) Uani 1 1 d . U . . .
 C47A C 0.1352(16) 1.4950(17) 0.4630(16) 0.045(8) Uani 1 1 d D U . . .
 C64A C 0.0067(17) 1.5256(15) 0.4175(15) 0.059(9) Uani 1 1 d DG U . . .
 C44A C -0.0562(15) 1.4107(19) 0.4643(18) 0.053(9) Uani 1 1 d DG U . . .
 C45A C 0.033(2) 1.3092(16) 0.5387(16) 0.048(8) Uani 1 1 d G U . . .
 C46A C 0.152(2) 1.3613(18) 0.5380(17) 0.083(13) Uani 1 1 d DG U . . .
 C31A C 0.237(3) 1.657(2) 0.7037(16) 0.061(10) Uani 1 1 d D U . . .
 C66A C 0.1209(16) 1.7294(18) 0.4517(13) 0.057(9) Uani 1 1 d D U . . .
 C51A C 0.1460(19) 1.7832(16) 0.5258(16) 0.054(9) Uani 1 1 d DG U . . .
 C50A C 0.236(2) 1.6824(19) 0.6006(12) 0.059(9) Uani 1 1 d DG U . . .
 C49A C 0.2659(19) 1.5662(15) 0.5728(13) 0.040(7) Uani 1 1 d DG U . . .
 C48A C 0.1950(18) 1.5953(17) 0.4808(13) 0.062(10) Uani 1 1 d DG U . . .
 C24A C -0.013(2) 1.219(3) 0.6312(16) 0.059(9) Uani 1 1 d D U . . .
 C12A C 0.255(3) 1.331(2) 0.9076(13) 0.071(11) Uani 1 1 d . U . . .
 C11A C 0.295(3) 1.2953(17) 0.8234(17) 0.087(14) Uani 1 1 d DG U . . .
 C29A C 0.316(2) 1.416(2) 0.7436(12) 0.056(9) Uani 1 1 d DG U . . .
 C30A C 0.288(3) 1.5265(16) 0.7784(14) 0.061(10) Uani 1 1 d DG U . . .
 C13A C 0.251(2) 1.473(2) 0.8798(15) 0.053(9) Uani 1 1 d G U . . .
 C23A C -0.151(2) 1.237(3) 0.651(2) 0.048(8) Uani 1 1 d D U . . .
 C35A C -0.140(3) 1.788(4) 0.776(3) 0.057(9) Uani 1 1 d D U . . .
 C63A C -0.0637(15) 1.6591(16) 0.3931(17) 0.075(12) Uani 1 1 d D U . . .
 C62A C -0.2002(15) 1.6797(17) 0.4105(15) 0.048(8) Uani 1 1 d DG U . . .
 C69A C -0.2293(14) 1.797(2) 0.4371(16) 0.080(13) Uani 1 1 d DG U . . .
 C67A C -0.1108(17) 1.8490(19) 0.4360(16) 0.069(11) Uani 1 1 d DG U . . .
 C65A C -0.0084(12) 1.7637(19) 0.4088(16) 0.061(10) Uani 1 1 d DG U . . .
 C68A C -0.0793(19) 1.893(2) 0.5145(12) 0.057(9) Uani 1 1 d D U . . .
 C55A C -0.1715(15) 1.894(3) 0.5894(16) 0.052(9) Uani 1 1 d DG U . . .
 C54A C -0.100(2) 1.862(3) 0.6816(12) 0.049(8) Uani 1 1 d G U . . .
 C53A C 0.036(2) 1.842(3) 0.6637(16) 0.068(11) Uani 1 1 d G U . . .
 C52A C 0.0492(16) 1.861(3) 0.5604(17) 0.056(9) Uani 1 1 d DG U . . .
 C2A C 0.1503(15) 1.276(3) 0.981(2) 0.084(13) Uani 1 1 d . U . . .
 C1A C 0.0941(18) 1.174(2) 0.9619(19) 0.059(10) Uani 1 1 d DG U . . .
 C5A C -0.0427(17) 1.196(2) 0.9783(18) 0.062(10) Uani 1 1 d DG U . . .
 C4A C -0.0710(16) 1.311(2) 1.0080(19) 0.087(14) Uani 1 1 d DG U . . .
 C3A C 0.048(2) 1.360(2) 1.010(2) 0.060(9) Uani 1 1 d DG U . . .
 C39A C -0.380(3) 1.528(2) 0.7434(17) 0.047(8) Uani 1 1 d D U . . .
 C28A C 0.293(3) 1.429(3) 0.6426(18) 0.070(11) Uani 1 1 d D U . . .
 C40A C -0.358(3) 1.415(3) 0.7093(19) 0.041(7) Uani 1 1 d D U . . .
 C27A C 0.226(3) 1.322(3) 0.6234(18) 0.055(9) Uani 1 1 d D U . . .
 C32A C 0.125(4) 1.757(4) 0.737(3) 0.053(9) Uani 1 1 d . U . . .
 C70A C -0.313(2) 1.790(2) 0.5181(12) 0.062(10) Uani 1 1 d . U . . .
 C59A C -0.3753(19) 1.675(2) 0.5661(15) 0.037(7) Uani 1 1 d DG U . . .
 C58A C -0.388(2) 1.659(2) 0.6688(14) 0.043(7) Uani 1 1 d G U . . .
 C57A C -0.334(2) 1.764(3) 0.6843(13) 0.085(14) Uani 1 1 d G U . . .
 C56A C -0.2869(19) 1.845(2) 0.5912(17) 0.043(7) Uani 1 1 d DG U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S2 C3 1.56(4) . ?
 S2 C1 1.72(4) . ?
 S3 C5 1.71(4) . ?
 S3 C4 1.77(3) . ?
 S8 C25 1.716(17) . ?
 S8 C6 1.66(3) . ?
 S7 C5 1.83(4) . ?
 S7 C19 1.802(17) . ?
 S5 C7 1.750(18) . ?
 S5 C2 1.67(4) . ?
 S1 C2 1.83(3) . ?
 S1 C1 1.75(4) . ?
 S4 C4 1.83(3) . ?
 S4 C6 1.88(4) . ?
 S6 C3 1.96(4) . ?
 S6 C13 1.744(17) . ?
 C26 H26 0.9300 . ?
 C26 C27 1.3900 . ?
 C26 C25 1.3900 . ?
 C27 H27 0.9300 . ?
 C27 C28 1.3900 . ?
 C28 H28 0.9300 . ?
 C28 C29 1.3900 . ?
 C29 H29 0.9300 . ?
 C29 C30 1.3900 . ?
 C30 H30 0.9300 . ?
 C30 C25 1.3900 . ?
 C3 C2 1.43(5) . ?
 C13 C14 1.3900 . ?
 C13 C18 1.3900 . ?
 C14 H14 0.9300 . ?
 C14 C15 1.3900 . ?
 C15 H15 0.9300 . ?
 C15 C16 1.3900 . ?
 C16 H16 0.9300 . ?
 C16 C17 1.3900 . ?
 C17 H17 0.9300 . ?
 C17 C18 1.3900 . ?
 C18 H18 0.9300 . ?
 C5 C6 1.33(5) . ?
 C7 C8 1.3900 . ?
 C7 C12 1.3900 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.3900 . ?
 C9 H9 0.9300 . ?
 C9 C10 1.3900 . ?
 C10 H10 0.9300 . ?
 C10 C11 1.3900 . ?
 C11 H11 0.9300 . ?
 C11 C12 1.3900 . ?
 C12 H12 0.9300 . ?
 C24 H24 0.9300 . ?
 C24 C19 1.3900 . ?
 C24 C23 1.3900 . ?
 C19 C20 1.3900 . ?
 C20 H20 0.9300 . ?
 C20 C21 1.3900 . ?
 C21 H21 0.9300 . ?
 C21 C22 1.3900 . ?
 C22 H22 0.9300 . ?
 C22 C23 1.3900 . ?
 C23 H23 0.9300 . ?
 C7A C22A 1.4200 . ?
 C7A C6A 1.4200 . ?
 C7A C8A 1.416(14) . ?
 C22A C21A 1.4200 . ?
 C22A C23A 1.43(3) . ?
 C21A C20A 1.4200 . ?
 C21A C40A 1.50(3) . ?
 C20A C6A 1.4200 . ?
 C20A C19A 1.440(17) . ?
 C6A C5A 1.423(18) . ?
 C43A C42A 1.4200 . ?
 C43A C61A 1.4200 . ?
 C43A C44A 1.42(2) . ?
 C42A C41A 1.4200 . ?
 C42A C23A 1.43(3) . ?
 C41A C60A 1.4200 . ?
 C41A C40A 1.37(3) . ?
 C60A C61A 1.4200 . ?
 C60A C59A 1.35(3) . ?
 C61A C62A 1.412(17) . ?
 C4 C1 1.28(4) . ?
 C15A C16A 1.4200 . ?
 C15A C14A 1.4200 . ?
 C15A C3A 1.50(2) . ?
 C16A C34A 1.4200 . ?
 C16A C17A 1.39(2) . ?
 C34A C33A 1.4200 . ?
 C34A C35A 1.35(4) . ?
 C33A C14A 1.4200 . ?
 C33A C32A 1.37(4) . ?
 C14A C13A 1.50(3) . ?
 C9A C10A 1.4200 . ?
 C9A C8A 1.4200 . ?
 C9A C1A 1.49(2) . ?
 C10A C26A 1.4200 . ?
 C10A C11A 1.36(2) . ?
 C26A C25A 1.4200 . ?
 C26A C27A 1.41(3) . ?
 C25A C8A 1.4200 . ?
 C25A C24A 1.41(2) . ?
 C36A C37A 1.42(2) . ?
 C36A C35A 1.45(2) . ?
 C36A C57A 1.45(4) . ?
 C19A C18A 1.4200 . ?
 C19A C38A 1.4200 . ?
 C18A C17A 1.4200 . ?
 C18A C4A 1.416(18) . ?
 C17A C37A 1.4200 . ?
 C37A C38A 1.4200 . ?
 C38A C39A 1.398(19) . ?
 C47A C64A 1.4200 . ?
 C47A C46A 1.4200 . ?
 C47A C48A 1.416(17) . ?
 C64A C44A 1.4200 . ?
 C64A C63A 1.407(17) . ?
 C44A C45A 1.4200 . ?
 C45A C46A 1.4200 . ?
 C45A C24A 1.45(3) . ?
 C46A C27A 1.34(3) . ?
 C31A C50A 1.397(19) . ?
 C31A C30A 1.43(2) . ?
 C31A C32A 1.62(5) . ?
 C66A C51A 1.4200 . ?
 C66A C48A 1.4200 . ?
 C66A C65A 1.411(14) . ?
 C51A C50A 1.4200 . ?
 C51A C52A 1.39(2) . ?
 C50A C49A 1.4200 . ?
 C49A C48A 1.4200 . ?
 C49A C28A 1.42(3) . ?
 C24A C23A 1.44(2) . ?
 C12A C11A 1.4200 . ?
 C12A C13A 1.4200 . ?
 C12A C2A 1.53(3) . ?
 C11A C29A 1.4200 . ?
 C29A C30A 1.4200 . ?
 C29A C28A 1.42(3) . ?
 C30A C13A 1.4200 . ?
 C35A C54A 1.38(4) . ?
 C63A C62A 1.4200 . ?
 C63A C65A 1.4200 . ?
 C62A C69A 1.4200 . ?
 C69A C67A 1.4200 . ?
 C69A C70A 1.416(16) . ?
 C67A C65A 1.4200 . ?
 C67A C68A 1.424(17) . ?
 C68A C55A 1.4200 . ?
 C68A C52A 1.4200 . ?
 C55A C54A 1.4200 . ?
 C55A C56A 1.37(3) . ?
 C54A C53A 1.4200 . ?
 C53A C52A 1.4200 . ?
 C53A C32A 1.35(4) . ?
 C2A C1A 1.4200 . ?
 C2A C3A 1.4200 . ?
 C1A C5A 1.4200 . ?
 C5A C4A 1.4200 . ?
 C4A C3A 1.4200 . ?
 C39A C40A 1.44(2) . ?
 C39A C58A 1.41(3) . ?
 C28A C27A 1.54(4) . ?
 C70A C59A 1.4200 . ?
 C70A C56A 1.4200 . ?
 C59A C58A 1.4200 . ?
 C58A C57A 1.4200 . ?
 C57A C56A 1.4200 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 S2 C1 91(2) . . ?
 C5 S3 C4 96.7(16) . . ?
 C6 S8 C25 106.7(13) . . ?
 C19 S7 C5 103.8(14) . . ?
 C2 S5 C7 102.6(15) . . ?
 C1 S1 C2 96.6(18) . . ?
 C4 S4 C6 98.8(13) . . ?
 C13 S6 C3 102.8(14) . . ?
 C27 C26 H26 120.0 . . ?
 C27 C26 C25 120.0 . . ?
 C25 C26 H26 120.0 . . ?
 C26 C27 H27 120.0 . . ?
 C28 C27 C26 120.0 . . ?
 C28 C27 H27 120.0 . . ?
 C27 C28 H28 120.0 . . ?
 C27 C28 C29 120.0 . . ?
 C29 C28 H28 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C28 C29 C30 120.0 . . ?
 C30 C29 H29 120.0 . . ?
 C29 C30 H30 120.0 . . ?
 C25 C30 C29 120.0 . . ?
 C25 C30 H30 120.0 . . ?
 C26 C25 S8 124.2(12) . . ?
 C30 C25 S8 115.7(12) . . ?
 C30 C25 C26 120.0 . . ?
 S2 C3 S6 121(2) . . ?
 C2 C3 S2 133(3) . . ?
 C2 C3 S6 105(3) . . ?
 C14 C13 S6 124.7(11) . . ?
 C14 C13 C18 120.0 . . ?
 C18 C13 S6 115.2(11) . . ?
 C13 C14 H14 120.0 . . ?
 C13 C14 C15 120.0 . . ?
 C15 C14 H14 120.0 . . ?
 C14 C15 H15 120.0 . . ?
 C16 C15 C14 120.0 . . ?
 C16 C15 H15 120.0 . . ?
 C15 C16 H16 120.0 . . ?
 C15 C16 C17 120.0 . . ?
 C17 C16 H16 120.0 . . ?
 C16 C17 H17 120.0 . . ?
 C18 C17 C16 120.0 . . ?
 C18 C17 H17 120.0 . . ?
 C13 C18 H18 120.0 . . ?
 C17 C18 C13 120.0 . . ?
 C17 C18 H18 120.0 . . ?
 S3 C5 S7 117(2) . . ?
 C6 C5 S3 128(3) . . ?
 C6 C5 S7 114(3) . . ?
 C8 C7 S5 126.8(12) . . ?
 C8 C7 C12 120.0 . . ?
 C12 C7 S5 113.2(12) . . ?
 C7 C8 H8 120.0 . . ?
 C7 C8 C9 120.0 . . ?
 C9 C8 H8 120.0 . . ?
 C8 C9 H9 120.0 . . ?
 C10 C9 C8 120.0 . . ?
 C10 C9 H9 120.0 . . ?
 C9 C10 H10 120.0 . . ?
 C11 C10 C9 120.0 . . ?
 C11 C10 H10 120.0 . . ?
 C10 C11 H11 120.0 . . ?
 C10 C11 C12 120.0 . . ?
 C12 C11 H11 120.0 . . ?
 C7 C12 H12 120.0 . . ?
 C11 C12 C7 120.0 . . ?
 C11 C12 H12 120.0 . . ?
 C19 C24 H24 120.0 . . ?
 C19 C24 C23 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C24 C19 S7 117.1(13) . . ?
 C24 C19 C20 120.0 . . ?
 C20 C19 S7 122.9(13) . . ?
 C19 C20 H20 120.0 . . ?
 C21 C20 C19 120.0 . . ?
 C21 C20 H20 120.0 . . ?
 C20 C21 H21 120.0 . . ?
 C20 C21 C22 120.0 . . ?
 C22 C21 H21 120.0 . . ?
 C21 C22 H22 120.0 . . ?
 C23 C22 C21 120.0 . . ?
 C23 C22 H22 120.0 . . ?
 C24 C23 H23 120.0 . . ?
 C22 C23 C24 120.0 . . ?
 C22 C23 H23 120.0 . . ?
 C6A C7A C22A 108.0 . . ?
 C8A C7A C22A 118.6(17) . . ?
 C8A C7A C6A 121.3(16) . . ?
 C7A C22A C23A 121.4(17) . . ?
 C21A C22A C7A 108.0 . . ?
 C21A C22A C23A 122.4(19) . . ?
 C22A C21A C20A 108.0 . . ?
 C22A C21A C40A 119.9(18) . . ?
 C20A C21A C40A 121.9(17) . . ?
 C21A C20A C6A 108.0 . . ?
 C21A C20A C19A 117.8(17) . . ?
 C6A C20A C19A 119.5(16) . . ?
 C7A C6A C20A 108.0 . . ?
 C7A C6A C5A 119.9(17) . . ?
 C20A C6A C5A 120.2(16) . . ?
 S5 C2 S1 118.7(18) . . ?
 C3 C2 S5 138(3) . . ?
 C3 C2 S1 102(2) . . ?
 C42A C43A C61A 108.0 . . ?
 C42A C43A C44A 122.2(18) . . ?
 C61A C43A C44A 119.3(16) . . ?
 C43A C42A C41A 108.0 . . ?
 C43A C42A C23A 119.9(19) . . ?
 C41A C42A C23A 124(2) . . ?
 C60A C41A C42A 108.0 . . ?
 C40A C41A C42A 121(2) . . ?
 C40A C41A C60A 121.9(19) . . ?
 C61A C60A C41A 108.0 . . ?
 C59A C60A C41A 116.9(19) . . ?
 C59A C60A C61A 121.3(16) . . ?
 C60A C61A C43A 108.0 . . ?
 C62A C61A C43A 120.7(16) . . ?
 C62A C61A C60A 119.9(17) . . ?
 S3 C4 S4 109.7(15) . . ?
 C1 C4 S3 126(2) . . ?
 C1 C4 S4 124.7(19) . . ?
 C16A C15A C14A 108.0 . . ?
 C16A C15A C3A 117.0(17) . . ?
 C14A C15A C3A 122(2) . . ?
 C15A C16A C34A 108.0 . . ?
 C17A C16A C15A 121.7(18) . . ?
 C17A C16A C34A 118(2) . . ?
 C33A C34A C16A 108.0 . . ?
 C35A C34A C16A 126(2) . . ?
 C35A C34A C33A 118(2) . . ?
 C14A C33A C34A 108.0 . . ?
 C32A C33A C34A 121(2) . . ?
 C32A C33A C14A 126(2) . . ?
 C15A C14A C13A 116.6(19) . . ?
 C33A C14A C15A 108.0 . . ?
 C33A C14A C13A 122(2) . . ?
 S8 C6 S4 116.6(18) . . ?
 C5 C6 S8 136(3) . . ?
 C5 C6 S4 106(3) . . ?
 C10A C9A C8A 108.0 . . ?
 C10A C9A C1A 123.3(19) . . ?
 C8A C9A C1A 119.4(17) . . ?
 C9A C10A C26A 108.0 . . ?
 C11A C10A C9A 122(2) . . ?
 C11A C10A C26A 119.6(19) . . ?
 C25A C26A C10A 108.0 . . ?
 C27A C26A C10A 122.6(19) . . ?
 C27A C26A C25A 119(2) . . ?
 C26A C25A C8A 108.0 . . ?
 C24A C25A C26A 121(2) . . ?
 C24A C25A C8A 120.4(18) . . ?
 C7A C8A C9A 119.9(17) . . ?
 C7A C8A C25A 120.9(17) . . ?
 C25A C8A C9A 108.0 . . ?
 C37A C36A C35A 120(3) . . ?
 C37A C36A C57A 115(3) . . ?
 C57A C36A C35A 120(3) . . ?
 C18A C19A C20A 119.9(16) . . ?
 C18A C19A C38A 108.0 . . ?
 C38A C19A C20A 121.8(17) . . ?
 C19A C18A C17A 108.0 . . ?
 C4A C18A C19A 119.7(16) . . ?
 C4A C18A C17A 121.8(17) . . ?
 C16A C17A C18A 120.6(17) . . ?
 C16A C17A C37A 119(2) . . ?
 C18A C17A C37A 108.0 . . ?
 C36A C37A C17A 121(2) . . ?
 C36A C37A C38A 121(2) . . ?
 C17A C37A C38A 108.0 . . ?
 C19A C38A C37A 108.0 . . ?
 C39A C38A C19A 119.8(17) . . ?
 C39A C38A C37A 122(2) . . ?
 S2 C1 S1 117(2) . . ?
 C4 C1 S2 121(3) . . ?
 C4 C1 S1 122(3) . . ?
 C64A C47A C46A 108.0 . . ?
 C48A C47A C64A 122.2(15) . . ?
 C48A C47A C46A 118.7(16) . . ?
 C44A C64A C47A 108.0 . . ?
 C63A C64A C47A 118.0(15) . . ?
 C63A C64A C44A 120.4(16) . . ?
 C64A C44A C43A 119.8(16) . . ?
 C64A C44A C45A 108.0 . . ?
 C45A C44A C43A 117.8(19) . . ?
 C44A C45A C24A 121.0(19) . . ?
 C46A C45A C44A 108.0 . . ?
 C46A C45A C24A 121.3(18) . . ?
 C45A C46A C47A 108.0 . . ?
 C27A C46A C47A 123.8(19) . . ?
 C27A C46A C45A 120(2) . . ?
 C50A C31A C30A 123(2) . . ?
 C50A C31A C32A 115(2) . . ?
 C30A C31A C32A 118(2) . . ?
 C51A C66A C48A 108.0 . . ?
 C65A C66A C51A 117.0(16) . . ?
 C65A C66A C48A 122.5(16) . . ?
 C50A C51A C66A 108.0 . . ?
 C52A C51A C66A 123.3(16) . . ?
 C52A C51A C50A 115.9(18) . . ?
 C31A C50A C51A 126.0(18) . . ?
 C31A C50A C49A 116.6(16) . . ?
 C51A C50A C49A 108.0 . . ?
 C48A C49A C50A 108.0 . . ?
 C28A C49A C50A 124.1(17) . . ?
 C28A C49A C48A 119.0(16) . . ?
 C47A C48A C66A 117.4(15) . . ?
 C47A C48A C49A 121.5(16) . . ?
 C49A C48A C66A 108.0 . . ?
 C25A C24A C45A 115(2) . . ?
 C25A C24A C23A 120(2) . . ?
 C23A C24A C45A 120(2) . . ?
 C11A C12A C2A 127.6(19) . . ?
 C13A C12A C11A 108.0 . . ?
 C13A C12A C2A 113(2) . . ?
 C10A C11A C12A 116(2) . . ?
 C10A C11A C29A 123.0(19) . . ?
 C29A C11A C12A 108.0 . . ?
 C11A C29A C30A 108.0 . . ?
 C28A C29A C11A 119.3(18) . . ?
 C28A C29A C30A 124.2(18) . . ?
 C29A C30A C31A 115.8(16) . . ?
 C13A C30A C31A 126(2) . . ?
 C13A C30A C29A 108.0 . . ?
 C12A C13A C14A 126(2) . . ?
 C12A C13A C30A 108.0 . . ?
 C30A C13A C14A 113.3(19) . . ?
 C22A C23A C42A 114(2) . . ?
 C22A C23A C24A 118(2) . . ?
 C42A C23A C24A 119(2) . . ?
 C34A C35A C36A 115(3) . . ?
 C34A C35A C54A 122(3) . . ?
 C54A C35A C36A 116(3) . . ?
 C64A C63A C62A 120.0(16) . . ?
 C64A C63A C65A 122.2(15) . . ?
 C62A C63A C65A 108.0 . . ?
 C61A C62A C63A 119.7(16) . . ?
 C61A C62A C69A 119.8(17) . . ?
 C69A C62A C63A 108.0 . . ?
 C62A C69A C67A 108.0 . . ?
 C70A C69A C62A 117.6(17) . . ?
 C70A C69A C67A 118.0(16) . . ?
 C69A C67A C65A 108.0 . . ?
 C69A C67A C68A 120.0(16) . . ?
 C65A C67A C68A 116.6(16) . . ?
 C66A C65A C63A 117.7(16) . . ?
 C66A C65A C67A 122.9(16) . . ?
 C67A C65A C63A 108.0 . . ?
 C55A C68A C67A 119.5(17) . . ?
 C52A C68A C67A 122.6(16) . . ?
 C52A C68A C55A 108.0 . . ?
 C54A C55A C68A 108.0 . . ?
 C56A C55A C68A 121.1(16) . . ?
 C56A C55A C54A 119.1(19) . . ?
 C35A C54A C55A 125(2) . . ?
 C35A C54A C53A 118(2) . . ?
 C53A C54A C55A 108.0 . . ?
 C54A C53A C52A 108.0 . . ?
 C32A C53A C54A 121(2) . . ?
 C32A C53A C52A 123(2) . . ?
 C51A C52A C68A 117.4(16) . . ?
 C51A C52A C53A 123.6(19) . . ?
 C68A C52A C53A 108.0 . . ?
 C1A C2A C12A 113.0(19) . . ?
 C3A C2A C12A 124(2) . . ?
 C3A C2A C1A 108.0 . . ?
 C2A C1A C9A 119(2) . . ?
 C5A C1A C9A 118.4(17) . . ?
 C5A C1A C2A 108.0 . . ?
 C1A C5A C6A 120.9(17) . . ?
 C1A C5A C4A 108.0 . . ?
 C4A C5A C6A 119.6(16) . . ?
 C18A C4A C5A 120.8(16) . . ?
 C18A C4A C3A 118.3(18) . . ?
 C3A C4A C5A 108.0 . . ?
 C2A C3A C15A 118(2) . . ?
 C4A C3A C15A 120.5(18) . . ?
 C4A C3A C2A 108.0 . . ?
 C38A C39A C40A 123(2) . . ?
 C38A C39A C58A 115(2) . . ?
 C58A C39A C40A 117(2) . . ?
 C49A C28A C27A 118(2) . . ?
 C29A C28A C49A 114(2) . . ?
 C29A C28A C27A 118(2) . . ?
 C41A C40A C21A 116(2) . . ?
 C41A C40A C39A 121(2) . . ?
 C39A C40A C21A 115.6(19) . . ?
 C26A C27A C28A 116(2) . . ?
 C46A C27A C26A 121(3) . . ?
 C46A C27A C28A 118(2) . . ?
 C33A C32A C31A 113(3) . . ?
 C53A C32A C33A 119(3) . . ?
 C53A C32A C31A 116(3) . . ?
 C69A C70A C59A 121.9(17) . . ?
 C69A C70A C56A 121.7(17) . . ?
 C56A C70A C59A 108.0 . . ?
 C60A C59A C70A 119.1(16) . . ?
 C60A C59A C58A 123.5(19) . . ?
 C58A C59A C70A 108.0 . . ?
 C39A C58A C59A 119.8(18) . . ?
 C39A C58A C57A 122.3(19) . . ?
 C59A C58A C57A 108.0 . . ?
 C58A C57A C36A 120(2) . . ?
 C56A C57A C36A 119.9(19) . . ?
 C56A C57A C58A 108.0 . . ?
 C55A C56A C70A 119.1(16) . . ?
 C55A C56A C57A 120.1(18) . . ?
 C70A C56A C57A 108.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S2 C3 C2 S5 165(3) . . . . ?
 S2 C3 C2 S1 -2(4) . . . . ?
 S3 C5 C6 S8 165(2) . . . . ?
 S3 C5 C6 S4 -5(4) . . . . ?
 S3 C4 C1 S2 -2(4) . . . . ?
 S3 C4 C1 S1 -177(2) . . . . ?
 S7 C5 C6 S8 0(5) . . . . ?
 S7 C5 C6 S4 -169.8(18) . . . . ?
 S7 C19 C20 C21 -178.8(17) . . . . ?
 S5 C7 C8 C9 178.9(17) . . . . ?
 S5 C7 C12 C11 -179.0(15) . . . . ?
 S4 C4 C1 S2 176(2) . . . . ?
 S4 C4 C1 S1 2(4) . . . . ?
 S6 C3 C2 S5 -5(5) . . . . ?
 S6 C3 C2 S1 -171.5(16) . . . . ?
 S6 C13 C14 C15 177.5(18) . . . . ?
 S6 C13 C18 C17 -177.7(17) . . . . ?
 C26 C27 C28 C29 0.0 . . . . ?
 C27 C26 C25 S8 -177.0(19) . . . . ?
 C27 C26 C25 C30 0.0 . . . . ?
 C27 C28 C29 C30 0.0 . . . . ?
 C28 C29 C30 C25 0.0 . . . . ?
 C29 C30 C25 S8 177.2(17) . . . . ?
 C29 C30 C25 C26 0.0 . . . . ?
 C25 S8 C6 S4 -64(2) . . . . ?
 C25 S8 C6 C5 127(4) . . . . ?
 C25 C26 C27 C28 0.0 . . . . ?
 C3 S2 C1 S1 0(3) . . . . ?
 C3 S2 C1 C4 -175(3) . . . . ?
 C3 S6 C13 C14 27.0(19) . . . . ?
 C3 S6 C13 C18 -155.4(15) . . . . ?
 C13 C14 C15 C16 0.0 . . . . ?
 C14 C13 C18 C17 0.0 . . . . ?
 C14 C15 C16 C17 0.0 . . . . ?
 C15 C16 C17 C18 0.0 . . . . ?
 C16 C17 C18 C13 0.0 . . . . ?
 C18 C13 C14 C15 0.0 . . . . ?
 C5 S3 C4 S4 5.2(18) . . . . ?
 C5 S3 C4 C1 -176(3) . . . . ?
 C5 S7 C19 C24 177.1(15) . . . . ?
 C5 S7 C19 C20 -4.1(18) . . . . ?
 C7 S5 C2 S1 -79(2) . . . . ?
 C7 S5 C2 C3 116(4) . . . . ?
 C7 C8 C9 C10 0.0 . . . . ?
 C8 C7 C12 C11 0.0 . . . . ?
 C8 C9 C10 C11 0.0 . . . . ?
 C9 C10 C11 C12 0.0 . . . . ?
 C10 C11 C12 C7 0.0 . . . . ?
 C12 C7 C8 C9 0.0 . . . . ?
 C24 C19 C20 C21 0.0 . . . . ?
 C19 S7 C5 S3 81(2) . . . . ?
 C19 S7 C5 C6 -112(3) . . . . ?
 C19 C24 C23 C22 0.0 . . . . ?
 C19 C20 C21 C22 0.0 . . . . ?
 C20 C21 C22 C23 0.0 . . . . ?
 C21 C22 C23 C24 0.0 . . . . ?
 C23 C24 C19 S7 178.8(16) . . . . ?
 C23 C24 C19 C20 0.0 . . . . ?
 C7A C22A C21A C20A 0.0 . . . . ?
 C7A C22A C21A C40A 146(2) . . . . ?
 C7A C22A C23A C42A -153.7(17) . . . . ?
 C7A C22A C23A C24A -7(4) . . . . ?
 C7A C6A C5A C1A -1(3) . . . . ?
 C7A C6A C5A C4A 137.5(17) . . . . ?
 C22A C7A C6A C20A 0.0 . . . . ?
 C22A C7A C6A C5A -143(2) . . . . ?
 C22A C7A C8A C9A 137.8(16) . . . . ?
 C22A C7A C8A C25A -2(3) . . . . ?
 C22A C21A C20A C6A 0.0 . . . . ?
 C22A C21A C20A C19A 139(2) . . . . ?
 C22A C21A C40A C41A 14(3) . . . . ?
 C22A C21A C40A C39A -136(2) . . . . ?
 C21A C22A C23A C42A -9(3) . . . . ?
 C21A C22A C23A C24A 138(2) . . . . ?
 C21A C20A C6A C7A 0.0 . . . . ?
 C21A C20A C6A C5A 143(2) . . . . ?
 C21A C20A C19A C18A -138.5(16) . . . . ?
 C21A C20A C19A C38A 2(2) . . . . ?
 C20A C21A C40A C41A 155.1(18) . . . . ?
 C20A C21A C40A C39A 5(3) . . . . ?
 C20A C6A C5A C1A -139.8(16) . . . . ?
 C20A C6A C5A C4A -1(3) . . . . ?
 C20A C19A C18A C17A 146(2) . . . . ?
 C20A C19A C18A C4A 0(3) . . . . ?
 C20A C19A C38A C37A -145(2) . . . . ?
 C20A C19A C38A C39A 2(3) . . . . ?
 C6A C7A C22A C21A 0.0 . . . . ?
 C6A C7A C22A C23A 149(2) . . . . ?
 C6A C7A C8A C9A 0(3) . . . . ?
 C6A C7A C8A C25A -139.7(16) . . . . ?
 C6A C20A C19A C18A -4(2) . . . . ?
 C6A C20A C19A C38A 136.8(15) . . . . ?
 C6A C5A C4A C18A -3(3) . . . . ?
 C6A C5A C4A C3A -144(2) . . . . ?
 C2 S5 C7 C8 9.3(19) . . . . ?
 C2 S5 C7 C12 -171.8(14) . . . . ?
 C2 S1 C1 S2 -1(3) . . . . ?
 C2 S1 C1 C4 174(3) . . . . ?
 C43A C42A C41A C60A 0.0 . . . . ?
 C43A C42A C41A C40A -148(2) . . . . ?
 C43A C42A C23A C22A 155.8(17) . . . . ?
 C43A C42A C23A C24A 9(3) . . . . ?
 C43A C61A C62A C63A -2(2) . . . . ?
 C43A C61A C62A C69A -139.3(16) . . . . ?
 C43A C44A C45A C46A -140(2) . . . . ?
 C43A C44A C45A C24A 7(3) . . . . ?
 C42A C43A C61A C60A 0.0 . . . . ?
 C42A C43A C61A C62A 143(2) . . . . ?
 C42A C43A C44A C64A -136.9(16) . . . . ?
 C42A C43A C44A C45A -2(2) . . . . ?
 C42A C41A C60A C61A 0.0 . . . . ?
 C42A C41A C60A C59A -141(2) . . . . ?
 C42A C41A C40A C21A -13(3) . . . . ?
 C42A C41A C40A C39A 136(2) . . . . ?
 C41A C42A C23A C22A 11(3) . . . . ?
 C41A C42A C23A C24A -136(2) . . . . ?
 C41A C60A C61A C43A 0.0 . . . . ?
 C41A C60A C61A C62A -143.6(19) . . . . ?
 C41A C60A C59A C70A 139.8(15) . . . . ?
 C41A C60A C59A C58A -2(2) . . . . ?
 C60A C41A C40A C21A -156.4(17) . . . . ?
 C60A C41A C40A C39A -8(3) . . . . ?
 C60A C61A C62A C63A 137.2(15) . . . . ?
 C60A C61A C62A C69A 0(2) . . . . ?
 C60A C59A C58A C39A -1(3) . . . . ?
 C60A C59A C58A C57A 146(2) . . . . ?
 C61A C43A C42A C41A 0.0 . . . . ?
 C61A C43A C42A C23A -150(2) . . . . ?
 C61A C43A C44A C64A 4(3) . . . . ?
 C61A C43A C44A C45A 138.5(16) . . . . ?
 C61A C60A C59A C70A 4(3) . . . . ?
 C61A C60A C59A C58A -138.1(18) . . . . ?
 C61A C62A C69A C67A 142(2) . . . . ?
 C61A C62A C69A C70A 5(2) . . . . ?
 C4 S3 C5 S7 165(2) . . . . ?
 C4 S3 C5 C6 0(4) . . . . ?
 C4 S4 C6 S8 -165.3(17) . . . . ?
 C4 S4 C6 C5 7(3) . . . . ?
 C15A C16A C34A C33A 0.0 . . . . ?
 C15A C16A C34A C35A 150(3) . . . . ?
 C15A C16A C17A C18A -1(3) . . . . ?
 C15A C16A C17A C37A -139.2(18) . . . . ?
 C15A C14A C13A C12A 6(3) . . . . ?
 C15A C14A C13A C30A 142.9(16) . . . . ?
 C16A C15A C14A C33A 0.0 . . . . ?
 C16A C15A C14A C13A -143(2) . . . . ?
 C16A C15A C3A C2A 139.0(17) . . . . ?
 C16A C15A C3A C4A 3(3) . . . . ?
 C16A C34A C33A C14A 0.0 . . . . ?
 C16A C34A C33A C32A 155(3) . . . . ?
 C16A C34A C35A C36A -7(4) . . . . ?
 C16A C34A C35A C54A -156(2) . . . . ?
 C16A C17A C37A C36A -2(3) . . . . ?
 C16A C17A C37A C38A 143(2) . . . . ?
 C34A C16A C17A C18A 135.8(18) . . . . ?
 C34A C16A C17A C37A -2(3) . . . . ?
 C34A C33A C14A C15A 0.0 . . . . ?
 C34A C33A C14A C13A 140(2) . . . . ?
 C34A C33A C32A C31A -138(2) . . . . ?
 C34A C33A C32A C53A 4(4) . . . . ?
 C34A C35A C54A C55A 152(2) . . . . ?
 C34A C35A C54A C53A 9(4) . . . . ?
 C33A C34A C35A C36A 140(3) . . . . ?
 C33A C34A C35A C54A -9(4) . . . . ?
 C33A C14A C13A C12A -130.6(18) . . . . ?
 C33A C14A C13A C30A 6(2) . . . . ?
 C14A C15A C16A C34A 0.0 . . . . ?
 C14A C15A C16A C17A 140(3) . . . . ?
 C14A C15A C3A C2A 3(2) . . . . ?
 C14A C15A C3A C4A -133.3(19) . . . . ?
 C14A C33A C32A C31A 13(4) . . . . ?
 C14A C33A C32A C53A 155(2) . . . . ?
 C6 S8 C25 C26 -19(2) . . . . ?
 C6 S8 C25 C30 164.2(16) . . . . ?
 C6 S4 C4 S3 -7.2(17) . . . . ?
 C6 S4 C4 C1 174(2) . . . . ?
 C9A C10A C26A C25A 0.0 . . . . ?
 C9A C10A C26A C27A 145(3) . . . . ?
 C9A C10A C11A C12A 2(3) . . . . ?
 C9A C10A C11A C29A -135(2) . . . . ?
 C9A C1A C5A C6A 5(3) . . . . ?
 C9A C1A C5A C4A -138(2) . . . . ?
 C10A C9A C8A C7A -144(2) . . . . ?
 C10A C9A C8A C25A 0.0 . . . . ?
 C10A C9A C1A C2A 3(2) . . . . ?
 C10A C9A C1A C5A 136.7(17) . . . . ?
 C10A C26A C25A C8A 0.0 . . . . ?
 C10A C26A C25A C24A 145(3) . . . . ?
 C10A C26A C27A C46A -154(2) . . . . ?
 C10A C26A C27A C28A 0(4) . . . . ?
 C10A C11A C29A C30A 139(3) . . . . ?
 C10A C11A C29A C28A -10(3) . . . . ?
 C26A C10A C11A C12A 141.7(16) . . . . ?
 C26A C10A C11A C29A 5(3) . . . . ?
 C26A C25A C8A C7A 144(2) . . . . ?
 C26A C25A C8A C9A 0.0 . . . . ?
 C26A C25A C24A C45A 14(4) . . . . ?
 C26A C25A C24A C23A -140(3) . . . . ?
 C25A C26A C27A C46A -13(4) . . . . ?
 C25A C26A C27A C28A 141(2) . . . . ?
 C25A C24A C23A C22A 3(5) . . . . ?
 C25A C24A C23A C42A 149(3) . . . . ?
 C8A C7A C22A C21A -143(2) . . . . ?
 C8A C7A C22A C23A 6(3) . . . . ?
 C8A C7A C6A C20A 142(2) . . . . ?
 C8A C7A C6A C5A -1(3) . . . . ?
 C8A C9A C10A C26A 0.0 . . . . ?
 C8A C9A C10A C11A 144(3) . . . . ?
 C8A C9A C1A C2A -139.8(16) . . . . ?
 C8A C9A C1A C5A -6(3) . . . . ?
 C8A C25A C24A C45A 155.3(19) . . . . ?
 C8A C25A C24A C23A 1(4) . . . . ?
 C36A C37A C38A C19A 144(3) . . . . ?
 C36A C37A C38A C39A -1(3) . . . . ?
 C36A C35A C54A C55A 3(4) . . . . ?
 C36A C35A C54A C53A -140(3) . . . . ?
 C36A C57A C56A C55A 1(3) . . . . ?
 C36A C57A C56A C70A 142(3) . . . . ?
 C19A C20A C6A C7A -138(2) . . . . ?
 C19A C20A C6A C5A 4(2) . . . . ?
 C19A C18A C17A C16A -142(3) . . . . ?
 C19A C18A C17A C37A 0.0 . . . . ?
 C19A C18A C4A C5A 3(3) . . . . ?
 C19A C18A C4A C3A 140.0(17) . . . . ?
 C19A C38A C39A C40A -3(4) . . . . ?
 C19A C38A C39A C58A -156.5(18) . . . . ?
 C18A C19A C38A C37A 0.0 . . . . ?
 C18A C19A C38A C39A 147(3) . . . . ?
 C18A C17A C37A C36A -144(3) . . . . ?
 C18A C17A C37A C38A 0.0 . . . . ?
 C18A C4A C3A C15A -2(3) . . . . ?
 C18A C4A C3A C2A -142(2) . . . . ?
 C17A C16A C34A C33A -142(2) . . . . ?
 C17A C16A C34A C35A 7(3) . . . . ?
 C17A C18A C4A C5A -137.4(17) . . . . ?
 C17A C18A C4A C3A 0(2) . . . . ?
 C17A C37A C38A C19A 0.0 . . . . ?
 C17A C37A C38A C39A -146(2) . . . . ?
 C37A C36A C35A C34A 3(5) . . . . ?
 C37A C36A C35A C54A 154(3) . . . . ?
 C37A C36A C57A C58A -19(4) . . . . ?
 C37A C36A C57A C56A -157(2) . . . . ?
 C37A C38A C39A C40A 139(3) . . . . ?
 C37A C38A C39A C58A -15(3) . . . . ?
 C38A C19A C18A C17A 0.0 . . . . ?
 C38A C19A C18A C4A -145(2) . . . . ?
 C38A C39A C40A C21A 0(4) . . . . ?
 C38A C39A C40A C41A -149(3) . . . . ?
 C38A C39A C58A C59A 155.1(19) . . . . ?
 C38A C39A C58A C57A 14(3) . . . . ?
 C1 S2 C3 S6 170(2) . . . . ?
 C1 S2 C3 C2 2(4) . . . . ?
 C1 S1 C2 S5 -169(2) . . . . ?
 C1 S1 C2 C3 1(3) . . . . ?
 C47A C64A C44A C43A 139(2) . . . . ?
 C47A C64A C44A C45A 0.0 . . . . ?
 C47A C64A C63A C62A -139.0(15) . . . . ?
 C47A C64A C63A C65A 3(3) . . . . ?
 C47A C46A C27A C26A 156(2) . . . . ?
 C47A C46A C27A C28A 2(4) . . . . ?
 C64A C47A C46A C45A 0.0 . . . . ?
 C64A C47A C46A C27A -148(3) . . . . ?
 C64A C47A C48A C66A 0(3) . . . . ?
 C64A C47A C48A C49A 137.0(16) . . . . ?
 C64A C44A C45A C46A 0.0 . . . . ?
 C64A C44A C45A C24A 146(2) . . . . ?
 C64A C63A C62A C61A 5(2) . . . . ?
 C64A C63A C62A C69A 147(2) . . . . ?
 C64A C63A C65A C66A -1(2) . . . . ?
 C64A C63A C65A C67A -146(2) . . . . ?
 C44A C43A C42A C41A 144(2) . . . . ?
 C44A C43A C42A C23A -6(2) . . . . ?
 C44A C43A C61A C60A -145(2) . . . . ?
 C44A C43A C61A C62A -2(3) . . . . ?
 C44A C64A C63A C62A -3(2) . . . . ?
 C44A C64A C63A C65A 138.4(14) . . . . ?
 C44A C45A C46A C47A 0.0 . . . . ?
 C44A C45A C46A C27A 149(3) . . . . ?
 C44A C45A C24A C25A -158(2) . . . . ?
 C44A C45A C24A C23A -3(4) . . . . ?
 C45A C46A C27A C26A 12(4) . . . . ?
 C45A C46A C27A C28A -142(2) . . . . ?
 C45A C24A C23A C22A -150(3) . . . . ?
 C45A C24A C23A C42A -4(4) . . . . ?
 C46A C47A C64A C44A 0.0 . . . . ?
 C46A C47A C64A C63A 141(2) . . . . ?
 C46A C47A C48A C66A -139.0(14) . . . . ?
 C46A C47A C48A C49A -2(2) . . . . ?
 C46A C45A C24A C25A -16(3) . . . . ?
 C46A C45A C24A C23A 138(2) . . . . ?
 C31A C50A C49A C48A 149(2) . . . . ?
 C31A C50A C49A C28A 2(3) . . . . ?
 C31A C30A C13A C14A 0(3) . . . . ?
 C31A C30A C13A C12A 144(3) . . . . ?
 C66A C51A C50A C31A -145(2) . . . . ?
 C66A C51A C50A C49A 0.0 . . . . ?
 C66A C51A C52A C68A -4(3) . . . . ?
 C66A C51A C52A C53A 136.1(17) . . . . ?
 C51A C66A C48A C47A 142(2) . . . . ?
 C51A C66A C48A C49A 0.0 . . . . ?
 C51A C66A C65A C63A -138.5(14) . . . . ?
 C51A C66A C65A C67A 1(2) . . . . ?
 C51A C50A C49A C48A 0.0 . . . . ?
 C51A C50A C49A C28A -147(2) . . . . ?
 C50A C31A C30A C29A -12(4) . . . . ?
 C50A C31A C30A C13A -153(2) . . . . ?
 C50A C31A C32A C33A 150(2) . . . . ?
 C50A C31A C32A C53A 7(4) . . . . ?
 C50A C51A C52A C68A -140.5(16) . . . . ?
 C50A C51A C52A C53A -1(2) . . . . ?
 C50A C49A C48A C47A -140(2) . . . . ?
 C50A C49A C48A C66A 0.0 . . . . ?
 C50A C49A C28A C29A -13(3) . . . . ?
 C50A C49A C28A C27A 134(2) . . . . ?
 C49A C28A C27A C26A -151(3) . . . . ?
 C49A C28A C27A C46A 4(4) . . . . ?
 C48A C47A C64A C44A -143(2) . . . . ?
 C48A C47A C64A C63A -2(3) . . . . ?
 C48A C47A C46A C45A 145(2) . . . . ?
 C48A C47A C46A C27A -3(3) . . . . ?
 C48A C66A C51A C50A 0.0 . . . . ?
 C48A C66A C51A C52A -140(2) . . . . ?
 C48A C66A C65A C63A -1(2) . . . . ?
 C48A C66A C65A C67A 137.9(15) . . . . ?
 C48A C49A C28A C29A -157(2) . . . . ?
 C48A C49A C28A C27A -9(3) . . . . ?
 C24A C25A C8A C7A -2(3) . . . . ?
 C24A C25A C8A C9A -146(3) . . . . ?
 C24A C45A C46A C47A -146(2) . . . . ?
 C24A C45A C46A C27A 3(3) . . . . ?
 C12A C11A C29A C30A 0.0 . . . . ?
 C12A C11A C29A C28A -149(2) . . . . ?
 C12A C2A C1A C9A -3(2) . . . . ?
 C12A C2A C1A C5A -141(2) . . . . ?
 C12A C2A C3A C15A -5(2) . . . . ?
 C12A C2A C3A C4A 136(2) . . . . ?
 C11A C10A C26A C25A -145(3) . . . . ?
 C11A C10A C26A C27A 0(3) . . . . ?
 C11A C12A C13A C14A 139(2) . . . . ?
 C11A C12A C13A C30A 0.0 . . . . ?
 C11A C12A C2A C1A 3(3) . . . . ?
 C11A C12A C2A C3A -131(2) . . . . ?
 C11A C29A C30A C31A -148(3) . . . . ?
 C11A C29A C30A C13A 0.0 . . . . ?
 C11A C29A C28A C49A 157(2) . . . . ?
 C11A C29A C28A C27A 9(4) . . . . ?
 C29A C30A C13A C14A -144(2) . . . . ?
 C29A C30A C13A C12A 0.0 . . . . ?
 C29A C28A C27A C26A -5(4) . . . . ?
 C29A C28A C27A C46A 150(3) . . . . ?
 C30A C31A C50A C51A 154(2) . . . . ?
 C30A C31A C50A C49A 11(4) . . . . ?
 C30A C31A C32A C33A -6(4) . . . . ?
 C30A C31A C32A C53A -149(3) . . . . ?
 C30A C29A C28A C49A 13(4) . . . . ?
 C30A C29A C28A C27A -135(2) . . . . ?
 C13A C12A C11A C10A -143(2) . . . . ?
 C13A C12A C11A C29A 0.0 . . . . ?
 C13A C12A C2A C1A 141.5(14) . . . . ?
 C13A C12A C2A C3A 8(2) . . . . ?
 C23A C22A C21A C20A -149(2) . . . . ?
 C23A C22A C21A C40A -3(2) . . . . ?
 C23A C42A C41A C60A 148(2) . . . . ?
 C23A C42A C41A C40A 0(3) . . . . ?
 C35A C34A C33A C14A -152(3) . . . . ?
 C35A C34A C33A C32A 3(3) . . . . ?
 C35A C36A C37A C17A 2(5) . . . . ?
 C35A C36A C37A C38A -138(3) . . . . ?
 C35A C36A C57A C58A 138(3) . . . . ?
 C35A C36A C57A C56A 0(5) . . . . ?
 C35A C54A C53A C52A 148(3) . . . . ?
 C35A C54A C53A C32A -2(3) . . . . ?
 C63A C64A C44A C43A -1(2) . . . . ?
 C63A C64A C44A C45A -140(2) . . . . ?
 C63A C62A C69A C67A 0.0 . . . . ?
 C63A C62A C69A C70A -137(2) . . . . ?
 C62A C63A C65A C66A 145(2) . . . . ?
 C62A C63A C65A C67A 0.0 . . . . ?
 C62A C69A C67A C65A 0.0 . . . . ?
 C62A C69A C67A C68A -137(2) . . . . ?
 C62A C69A C70A C59A -6(2) . . . . ?
 C62A C69A C70A C56A 138.7(16) . . . . ?
 C69A C67A C65A C66A -142(2) . . . . ?
 C69A C67A C65A C63A 0.0 . . . . ?
 C69A C67A C68A C55A -5(2) . . . . ?
 C69A C67A C68A C52A 137.0(17) . . . . ?
 C69A C70A C59A C60A 1(3) . . . . ?
 C69A C70A C59A C58A 149(2) . . . . ?
 C69A C70A C56A C55A -7(3) . . . . ?
 C69A C70A C56A C57A -149(2) . . . . ?
 C67A C69A C70A C59A -138.0(15) . . . . ?
 C67A C69A C70A C56A 6(2) . . . . ?
 C67A C68A C55A C54A 147(2) . . . . ?
 C67A C68A C55A C56A 4(3) . . . . ?
 C67A C68A C52A C51A 0(3) . . . . ?
 C67A C68A C52A C53A -145(2) . . . . ?
 C65A C66A C51A C50A 143(2) . . . . ?
 C65A C66A C51A C52A 3(2) . . . . ?
 C65A C66A C48A C47A 1(2) . . . . ?
 C65A C66A C48A C49A -141(2) . . . . ?
 C65A C63A C62A C61A -142(2) . . . . ?
 C65A C63A C62A C69A 0.0 . . . . ?
 C65A C67A C68A C55A -138.1(15) . . . . ?
 C65A C67A C68A C52A 3(3) . . . . ?
 C68A C67A C65A C66A -4(2) . . . . ?
 C68A C67A C65A C63A 139(2) . . . . ?
 C68A C55A C54A C35A -146(3) . . . . ?
 C68A C55A C54A C53A 0.0 . . . . ?
 C68A C55A C56A C70A 1(3) . . . . ?
 C68A C55A C56A C57A 138.5(17) . . . . ?
 C55A C68A C52A C51A 145(2) . . . . ?
 C55A C68A C52A C53A 0.0 . . . . ?
 C55A C54A C53A C52A 0.0 . . . . ?
 C55A C54A C53A C32A -151(3) . . . . ?
 C54A C55A C56A C70A -137.0(17) . . . . ?
 C54A C55A C56A C57A 0(2) . . . . ?
 C54A C53A C52A C51A -143(2) . . . . ?
 C54A C53A C52A C68A 0.0 . . . . ?
 C54A C53A C32A C33A -4(4) . . . . ?
 C54A C53A C32A C31A 137(2) . . . . ?
 C52A C51A C50A C31A -2(3) . . . . ?
 C52A C51A C50A C49A 143(2) . . . . ?
 C52A C68A C55A C54A 0.0 . . . . ?
 C52A C68A C55A C56A -142(2) . . . . ?
 C52A C53A C32A C33A -150(2) . . . . ?
 C52A C53A C32A C31A -10(4) . . . . ?
 C2A C12A C11A C10A -2(3) . . . . ?
 C2A C12A C11A C29A 141(3) . . . . ?
 C2A C12A C13A C14A -8(3) . . . . ?
 C2A C12A C13A C30A -147(2) . . . . ?
 C2A C1A C5A C6A 143(2) . . . . ?
 C2A C1A C5A C4A 0.0 . . . . ?
 C1A C9A C10A C26A -146(2) . . . . ?
 C1A C9A C10A C11A -2(3) . . . . ?
 C1A C9A C8A C7A 4(3) . . . . ?
 C1A C9A C8A C25A 148(2) . . . . ?
 C1A C2A C3A C15A -141(2) . . . . ?
 C1A C2A C3A C4A 0.0 . . . . ?
 C1A C5A C4A C18A 141(3) . . . . ?
 C1A C5A C4A C3A 0.0 . . . . ?
 C5A C4A C3A C15A 140(3) . . . . ?
 C5A C4A C3A C2A 0.0 . . . . ?
 C4A C18A C17A C16A 2(3) . . . . ?
 C4A C18A C17A C37A 144(2) . . . . ?
 C3A C15A C16A C34A -142(2) . . . . ?
 C3A C15A C16A C17A -1(3) . . . . ?
 C3A C15A C14A C33A 140(2) . . . . ?
 C3A C15A C14A C13A -3(2) . . . . ?
 C3A C2A C1A C9A 138(2) . . . . ?
 C3A C2A C1A C5A 0.0 . . . . ?
 C39A C58A C57A C36A 3(3) . . . . ?
 C39A C58A C57A C56A 145(2) . . . . ?
 C28A C49A C48A C47A 9(3) . . . . ?
 C28A C49A C48A C66A 149(2) . . . . ?
 C28A C29A C30A C31A -1(3) . . . . ?
 C28A C29A C30A C13A 147(3) . . . . ?
 C40A C21A C20A C6A -145(2) . . . . ?
 C40A C21A C20A C19A -6(2) . . . . ?
 C40A C41A C60A C61A 148(2) . . . . ?
 C40A C41A C60A C59A 7(2) . . . . ?
 C40A C39A C58A C59A 0(3) . . . . ?
 C40A C39A C58A C57A -142(2) . . . . ?
 C27A C26A C25A C8A -146(2) . . . . ?
 C27A C26A C25A C24A -1(3) . . . . ?
 C32A C33A C14A C15A -154(3) . . . . ?
 C32A C33A C14A C13A -14(3) . . . . ?
 C32A C31A C50A C51A -1(3) . . . . ?
 C32A C31A C50A C49A -143(2) . . . . ?
 C32A C31A C30A C29A 142(2) . . . . ?
 C32A C31A C30A C13A 1(3) . . . . ?
 C32A C53A C52A C51A 7(3) . . . . ?
 C32A C53A C52A C68A 150(3) . . . . ?
 C70A C69A C67A C65A 136(2) . . . . ?
 C70A C69A C67A C68A 0(2) . . . . ?
 C70A C59A C58A C39A -146(2) . . . . ?
 C70A C59A C58A C57A 0.0 . . . . ?
 C59A C60A C61A C43A 139(2) . . . . ?
 C59A C60A C61A C62A -5(3) . . . . ?
 C59A C70A C56A C55A 142(2) . . . . ?
 C59A C70A C56A C57A 0.0 . . . . ?
 C59A C58A C57A C36A -142(3) . . . . ?
 C59A C58A C57A C56A 0.0 . . . . ?
 C58A C39A C40A C21A 153(2) . . . . ?
 C58A C39A C40A C41A 4(4) . . . . ?
 C58A C57A C56A C55A -141.3(19) . . . . ?
 C58A C57A C56A C70A 0.0 . . . . ?
 C57A C36A C37A C17A 158(2) . . . . ?
 C57A C36A C37A C38A 18(4) . . . . ?
 C57A C36A C35A C34A -153(3) . . . . ?
 C57A C36A C35A C54A -2(5) . . . . ?
 C56A C55A C54A C35A -2(3) . . . . ?
 C56A C55A C54A C53A 143(2) . . . . ?
 C56A C70A C59A C60A -148(2) . . . . ?
 C56A C70A C59A C58A 0.0 . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'



#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF2_C70
_audit_creation_date              2014-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_shelxl_version_number            2014-3
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF2C70
_chemical_formula_moiety          'C34 H28 S8, 4(C70), C5 Cl, C7 Cl'
_chemical_formula_sum             'C326 H28 Cl2 S8'
_chemical_formula_weight          4270.86
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 1 2/n 1'
_space_group_name_Hall            '-C 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y, z-1/2'

_cell_length_a                    22.859(5)
_cell_length_b                    27.904(6)
_cell_length_c                    26.409(6)
_cell_angle_alpha                 90
_cell_angle_beta                  92.808(5)
_cell_angle_gamma                 90
_cell_volume                      16825(7)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     26441
_cell_measurement_temperature     113
_cell_measurement_theta_max       28.0
_cell_measurement_theta_min       1.4
_shelx_estimated_absorpt_T_max    0.957
_shelx_estimated_absorpt_T_min    0.957
_exptl_absorpt_coefficient_mu     0.223
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.814
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_process_details    ?
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.686
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        Prism
_exptl_crystal_F_000              8584
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0902
_diffrn_reflns_av_unetI/netI      0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        28
_diffrn_reflns_limit_h_min        -28
_diffrn_reflns_limit_k_max        34
_diffrn_reflns_limit_k_min        -34
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_number             77607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.023
_diffrn_reflns_theta_min          1.152
_diffrn_ambient_temperature       113
_diffrn_detector                  CCD
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0541
	          2theta: -19.9868
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0541
	          2theta: -19.9868
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0541
	          2theta: -19.9868
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type   'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type        d*Trek
_diffrn_orient_matrix_UB_11       0.014798
_diffrn_orient_matrix_UB_12       -0.033287
_diffrn_orient_matrix_UB_13       0.024318
_diffrn_orient_matrix_UB_21       0.002147
_diffrn_orient_matrix_UB_22       0.021720
_diffrn_orient_matrix_UB_23       0.028424
_diffrn_orient_matrix_UB_31       -0.034940
_diffrn_orient_matrix_UB_32       -0.010299
_diffrn_orient_matrix_UB_33       0.010510
_diffrn_radiation_monochromator   Multilayer
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71075
_diffrn_source                    'Rotating Anode'
_diffrn_source_current            24.0
_diffrn_source_power              1.2
_diffrn_source_voltage            50.0
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 13371
_reflns_number_total              16564
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          1.754
_refine_diff_density_min          -1.165
_refine_diff_density_rms          0.121
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.089
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1534
_refine_ls_number_reflns          16564
_refine_ls_number_restraints      1032
_refine_ls_R_factor_all           0.1087
_refine_ls_R_factor_gt            0.0856
_refine_ls_restrained_S_all       1.149
_refine_ls_shift/su_max           0.035
_refine_ls_shift/su_mean          0.003
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1306P)²+164.8562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1793
_refine_ls_wR_factor_ref          0.1978
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl18, C2S}
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) \\sim Ueq, Uanis(C54B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C64B)
\\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(Cl18) \\sim Ueq,
Uanis(C45B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C44B)
\\sim Ueq, Uanis(C30B) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C7S) \\sim Ueq,
Uanis(C1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C51B) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C40B) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C6S) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C62B)
\\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C34B) \\sim Ueq,
Uanis(C53B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C60B) \\sim Ueq, Uanis(C70B) \\sim Ueq, Uanis(C67B) \\sim Ueq,
Uanis(C42B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(Cl1S) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C70A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C69A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C45A)
\\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C25A) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C65A)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C27A) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(C16B) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C69B) \\sim Ueq, Uanis(C52B)
\\sim Ueq, Uanis(C18B) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C48B) \\sim Ueq,
Uanis(C20B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(C4B)
\\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C49B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C68A)
\\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C66B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C56B) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C32B) \\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C58B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C24B)
\\sim Ueq, Uanis(C55B) \\sim Ueq, Uanis(C68B) \\sim Ueq, Uanis(C38B) \\sim Ueq,
Uanis(C12B) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C43B)
\\sim Ueq, Uanis(C41B) \\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C57B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl18) = Uanis(C2S)
4. Others
 Fixed Sof: Cl1S(0.5) C1S(0.25) C8S(0.5) Cl18(0.5) C4S(0.25) C5S(0.5) C6S(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C14(H14), C7(H7), C5(H5), C15(H15), C8(H8), C12(H12)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S2 S 0.53284(5) 0.49271(4) 0.57923(4) 0.0148(3) Uani 1 1 d . U . . .
 S1 S 0.53154(5) 0.42594(4) 0.49149(5) 0.0148(3) Uani 1 1 d . U . . .
 S3 S 0.61123(5) 0.35514(4) 0.54820(5) 0.0206(3) Uani 1 1 d . U . . .
 S4 S 0.61167(5) 0.42830(5) 0.64376(5) 0.0207(3) Uani 1 1 d . U . . .
 C9 C 0.5025(2) 0.30933(17) 0.52994(19) 0.0169(10) Uani 1 1 d . U . . .
 H9 H 0.4839 0.3372 0.5397 0.020 Uiso 1 1 calc R . . . .
 C2 C 0.56753(19) 0.40654(17) 0.54884(19) 0.0155(10) Uani 1 1 d . U . . .
 C16 C 0.5023(2) 0.43285(17) 0.68768(19) 0.0179(10) Uani 1 1 d . U . . .
 H16 H 0.4842 0.4281 0.6558 0.021 Uiso 1 1 calc R . . . .
 C4 C 0.5632(2) 0.30754(16) 0.52877(18) 0.0136(9) Uani 1 1 d . U . . .
 C11 C 0.5630(2) 0.43662(16) 0.69389(18) 0.0153(10) Uani 1 1 d . U . . .
 C6 C 0.5590(2) 0.22448(17) 0.50263(18) 0.0165(10) Uani 1 1 d . U . . .
 C3 C 0.56779(19) 0.43700(16) 0.58835(18) 0.0143(9) Uani 1 1 d . U . . .
 C14 C 0.4962(2) 0.44215(18) 0.7783(2) 0.0208(11) Uani 1 1 d . U . . .
 H14 H 0.4735 0.4439 0.8065 0.025 Uiso 1 1 calc R . . . .
 C7 C 0.4983(2) 0.22690(17) 0.50324(19) 0.0170(10) Uani 1 1 d . U . . .
 H7 H 0.4760 0.1999 0.4947 0.020 Uiso 1 1 calc R . . . .
 C13 C 0.5569(2) 0.44531(18) 0.78434(19) 0.0196(10) Uani 1 1 d . U . . .
 C1 C 0.5127(2) 0.48285(17) 0.51480(18) 0.0138(9) Uani 1 1 d . U . . .
 C5 C 0.5910(2) 0.26549(18) 0.51444(19) 0.0176(10) Uani 1 1 d . U . . .
 H5 H 0.6315 0.2650 0.5128 0.021 Uiso 1 1 calc R . . . .
 C15 C 0.4696(2) 0.43644(18) 0.7307(2) 0.0195(11) Uani 1 1 d . U . . .
 H15 H 0.4290 0.4350 0.7272 0.023 Uiso 1 1 calc R . . . .
 C8 C 0.4703(2) 0.26881(18) 0.51633(19) 0.0185(10) Uani 1 1 d . U . . .
 H8 H 0.4297 0.2698 0.5160 0.022 Uiso 1 1 calc R . . . .
 C17 C 0.5860(3) 0.4510(2) 0.8364(2) 0.0316(13) Uani 1 1 d . U . . .
 H17A H 0.5583 0.4636 0.8591 0.047 Uiso 1 1 calc GR . . . .
 H17B H 0.6184 0.4727 0.8348 0.047 Uiso 1 1 calc GR . . . .
 H17C H 0.5998 0.4204 0.8485 0.047 Uiso 1 1 calc GR . . . .
 C12 C 0.5903(2) 0.44324(17) 0.74151(19) 0.0186(10) Uani 1 1 d . U . . .
 H12 H 0.6308 0.4463 0.7449 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.5891(2) 0.17870(19) 0.4892(2) 0.0298(13) Uani 1 1 d . U . . .
 H10A H 0.6053 0.1638 0.5195 0.045 Uiso 1 1 calc GR . . . .
 H10B H 0.6200 0.1856 0.4669 0.045 Uiso 1 1 calc GR . . . .
 H10C H 0.5613 0.1574 0.4725 0.045 Uiso 1 1 calc GR . . . .
 C65A C 0.1597(3) 0.1741(2) 0.4663(2) 0.0317(14) Uani 1 1 d . U . . .
 C58A C 0.1857(3) 0.0176(2) 0.3408(2) 0.0330(14) Uani 1 1 d . U . . .
 C66A C 0.1412(2) 0.1387(2) 0.4998(2) 0.0326(14) Uani 1 1 d . U . . .
 C47A C 0.2414(3) 0.20533(18) 0.4281(3) 0.0315(13) Uani 1 1 d . U . . .
 C48A C 0.2150(3) 0.1979(2) 0.4761(3) 0.0330(14) Uani 1 1 d . U . . .
 C27A C 0.3377(3) 0.1862(2) 0.4680(3) 0.0357(15) Uani 1 1 d . U . . .
 C63A C 0.2020(3) 0.18670(19) 0.3881(2) 0.0317(13) Uani 1 1 d . U . . .
 C25A C 0.3745(3) 0.1469(2) 0.3990(3) 0.0350(15) Uani 1 1 d . U . . .
 C59A C 0.1437(3) 0.0498(2) 0.3591(2) 0.0346(14) Uani 1 1 d . U . . .
 C56A C 0.1652(3) -0.0340(2) 0.4141(3) 0.0347(14) Uani 1 1 d . U . . .
 C33A C 0.2197(3) -0.0021(2) 0.5590(2) 0.0362(15) Uani 1 1 d . U . . .
 C17A C 0.3150(3) -0.07851(19) 0.4921(3) 0.0338(14) Uani 1 1 d . U . . .
 C60A C 0.1487(3) 0.1012(2) 0.3508(2) 0.0350(14) Uani 1 1 d . U . . .
 C3A C 0.3769(3) -0.0200(2) 0.5391(2) 0.0351(14) Uani 1 1 d . U . . .
 C35A C 0.2093(3) -0.0599(2) 0.4958(3) 0.0359(15) Uani 1 1 d . U . . .
 C62A C 0.2236(3) 0.1628(2) 0.3470(2) 0.0330(14) Uani 1 1 d . U . . .
 C54A C 0.1415(3) 0.0103(2) 0.4920(3) 0.0373(15) Uani 1 1 d . U . . .
 C19A C 0.3569(3) -0.0662(2) 0.4142(3) 0.0355(15) Uani 1 1 d . U . . .
 C42A C 0.2422(3) 0.0874(2) 0.3118(2) 0.0334(14) Uani 1 1 d . U . . .
 C32A C 0.2206(3) 0.0471(2) 0.5718(2) 0.0361(15) Uani 1 1 d . U . . .
 C45A C 0.3238(3) 0.1747(2) 0.3813(3) 0.0363(15) Uani 1 1 d . U . . .
 C30A C 0.2813(3) 0.1203(2) 0.5703(2) 0.0367(15) Uani 1 1 d . U . . .
 C55A C 0.1327(3) 0.0023(2) 0.4375(3) 0.0354(14) Uani 1 1 d . U . . .
 C70A C 0.1247(2) 0.1251(2) 0.3940(2) 0.0325(14) Uani 1 1 d . U . . .
 C11A C 0.3790(3) 0.1093(2) 0.5333(3) 0.0379(15) Uani 1 1 d . U . . .
 C16A C 0.2670(3) -0.0665(2) 0.5202(3) 0.0338(14) Uani 1 1 d . U . . .
 C41A C 0.2363(3) 0.0366(2) 0.3167(2) 0.0349(14) Uani 1 1 d . U . . .
 C31A C 0.2764(3) 0.0711(2) 0.5816(2) 0.0342(14) Uani 1 1 d . U . . .
 C69A C 0.1181(2) 0.0425(2) 0.4062(3) 0.0326(14) Uani 1 1 d . U . . .
 C10A C 0.4049(2) 0.1166(2) 0.4847(3) 0.0360(15) Uani 1 1 d . U . . .
 C44A C 0.2865(3) 0.1569(2) 0.3433(2) 0.0351(14) Uani 1 1 d . U . . .
 C22A C 0.3443(3) 0.0339(2) 0.3290(2) 0.0396(16) Uani 1 1 d . U . . .
 C18A C 0.3070(3) -0.08536(19) 0.4378(3) 0.0352(14) Uani 1 1 d . U . . .
 C12A C 0.3789(3) 0.0623(2) 0.5547(3) 0.0387(16) Uani 1 1 d . U . . .
 C61A C 0.1962(3) 0.1194(2) 0.3276(2) 0.0343(14) Uani 1 1 d . U . . .
 C50A C 0.2306(3) 0.1481(2) 0.5528(2) 0.0373(15) Uani 1 1 d . U . . .
 C43A C 0.2970(3) 0.1105(2) 0.3217(2) 0.0365(15) Uani 1 1 d . U . . .
 C14A C 0.3265(3) -0.0073(2) 0.5682(2) 0.0376(15) Uani 1 1 d . U . . .
 C21A C 0.3823(3) 0.0012(2) 0.3599(3) 0.0380(15) Uani 1 1 d . U . . .
 C26A C 0.3823(2) 0.1540(2) 0.4523(3) 0.0354(15) Uani 1 1 d . U . . .
 C7A C 0.4201(3) 0.0191(2) 0.3968(3) 0.0401(16) Uani 1 1 d . U . . .
 C8A C 0.4220(2) 0.0701(2) 0.4065(3) 0.0383(16) Uani 1 1 d . U . . .
 C36A C 0.2022(3) -0.06711(19) 0.4441(3) 0.0353(15) Uani 1 1 d . U . . .
 C5A C 0.3968(3) -0.0476(2) 0.4539(3) 0.0356(15) Uani 1 1 d . U . . .
 C1A C 0.4338(2) 0.0303(2) 0.4844(3) 0.0365(15) Uani 1 1 d . U . . .
 C37A C 0.2511(3) -0.08009(19) 0.4143(3) 0.0337(14) Uani 1 1 d . U . . .
 C34A C 0.1808(3) -0.0206(2) 0.5197(3) 0.0348(14) Uani 1 1 d . U . . .
 C9A C 0.4305(2) 0.0776(2) 0.4602(3) 0.0389(16) Uani 1 1 d . U . . .
 C67A C 0.1143(2) 0.0957(2) 0.4796(3) 0.0344(14) Uani 1 1 d . U . . .
 C13A C 0.3290(3) 0.0439(2) 0.5778(2) 0.0389(15) Uani 1 1 d . U . . .
 C46A C 0.3014(3) 0.19952(19) 0.4245(3) 0.0339(14) Uani 1 1 d . U . . .
 C49A C 0.2503(3) 0.1849(2) 0.5187(3) 0.0370(15) Uani 1 1 d . U . . .
 C39A C 0.2924(3) -0.0366(2) 0.3440(2) 0.0382(15) Uani 1 1 d . U . . .
 C38A C 0.2444(3) -0.0547(2) 0.3667(3) 0.0360(15) Uani 1 1 d . U . . .
 C53A C 0.1341(2) 0.0559(2) 0.5120(2) 0.0346(14) Uani 1 1 d . U . . .
 C29A C 0.3313(3) 0.1393(2) 0.5465(2) 0.0370(15) Uani 1 1 d . U . . .
 C64A C 0.1512(2) 0.1674(2) 0.4122(2) 0.0299(13) Uani 1 1 d . U . . .
 C6A C 0.4285(2) -0.0054(2) 0.4451(3) 0.0379(15) Uani 1 1 d . U . . .
 C57A C 0.1909(3) -0.0268(2) 0.3671(3) 0.0357(15) Uani 1 1 d . U . . .
 C23A C 0.3491(3) 0.0838(2) 0.3358(2) 0.0376(15) Uani 1 1 d . U . . .
 C20A C 0.3492(3) -0.0421(2) 0.3680(3) 0.0386(15) Uani 1 1 d . U . . .
 C40A C 0.2895(3) 0.0105(2) 0.3200(2) 0.0370(15) Uani 1 1 d . U . . .
 C4A C 0.3709(3) -0.0549(2) 0.5016(3) 0.0344(14) Uani 1 1 d . U . . .
 C68A C 0.1067(2) 0.0893(2) 0.4286(3) 0.0312(13) Uani 1 1 d . U . . .
 C24A C 0.3885(3) 0.1032(2) 0.3757(3) 0.0370(15) Uani 1 1 d . U . . .
 C2A C 0.4088(3) 0.0233(2) 0.5300(3) 0.0350(14) Uani 1 1 d . U . . .
 C15A C 0.2735(3) -0.0298(2) 0.5593(2) 0.0350(14) Uani 1 1 d . U . . .
 C28A C 0.3127(3) 0.1791(2) 0.5144(3) 0.0368(15) Uani 1 1 d . U . . .
 C51A C 0.1780(3) 0.1258(2) 0.5436(2) 0.0362(15) Uani 1 1 d . U . . .
 C52A C 0.1730(3) 0.0749(2) 0.5511(2) 0.0379(15) Uani 1 1 d . U . . .
 C21B C 0.4567(3) 0.1732(2) 0.6300(2) 0.0321(13) Uani 1 1 d . U . . .
 C12B C 0.3691(3) 0.2031(3) 0.8429(3) 0.051(2) Uani 1 1 d . U . . .
 C38B C 0.5433(3) 0.2960(3) 0.6707(3) 0.0454(17) Uani 1 1 d . U . . .
 C68B C 0.6732(3) 0.2422(4) 0.7346(4) 0.071(3) Uani 1 1 d . U . . .
 C24B C 0.4416(3) 0.0687(2) 0.7103(3) 0.0416(16) Uani 1 1 d . U . . .
 C14B C 0.4420(4) 0.2622(4) 0.8569(3) 0.062(2) Uani 1 1 d . U . . .
 C7B C 0.3757(3) 0.1410(3) 0.6719(3) 0.0504(19) Uani 1 1 d . U . . .
 C58B C 0.6030(3) 0.2271(3) 0.6486(2) 0.0412(16) Uani 1 1 d . U . . .
 C37B C 0.5196(3) 0.3200(2) 0.7104(3) 0.0421(16) Uani 1 1 d . U . . .
 C35B C 0.5226(5) 0.3244(4) 0.7976(5) 0.087(3) Uani 1 1 d . U . . .
 C32B C 0.5382(3) 0.2321(3) 0.8900(2) 0.0442(17) Uani 1 1 d . U . . .
 C31B C 0.5136(3) 0.1872(3) 0.8968(2) 0.0374(15) Uani 1 1 d . U . . .
 C56B C 0.6352(5) 0.2838(4) 0.7166(5) 0.081(3) Uani 1 1 d . U . . .
 C52B C 0.5986(3) 0.2369(3) 0.8753(2) 0.0494(19) Uani 1 1 d . U . . .
 C18B C 0.4240(4) 0.2864(3) 0.7004(4) 0.064(2) Uani 1 1 d . U . . .
 C39B C 0.5065(4) 0.2627(3) 0.6427(3) 0.054(2) Uani 1 1 d . U . . .
 C19B C 0.4481(4) 0.2588(3) 0.6542(3) 0.0490(19) Uani 1 1 d . U . . .
 C61B C 0.6304(3) 0.1195(2) 0.7195(3) 0.0401(16) Uani 1 1 d . U . . .
 C23B C 0.4606(5) 0.0940(3) 0.6668(3) 0.068(2) Uani 1 1 d . U . . .
 C48B C 0.5181(4) 0.1040(2) 0.8651(3) 0.0499(19) Uani 1 1 d . U . . .
 C63B C 0.5931(4) 0.0907(3) 0.7981(3) 0.059(2) Uani 1 1 d . U . . .
 C65B C 0.6690(4) 0.1597(4) 0.7919(4) 0.072(3) Uani 1 1 d . U . . .
 C4B C 0.3760(3) 0.2645(3) 0.7245(3) 0.0470(18) Uani 1 1 d . U . . .
 C27B C 0.4365(4) 0.0728(3) 0.8161(4) 0.079(3) Uani 1 1 d . U . . .
 C66B C 0.6695(3) 0.2035(3) 0.8209(3) 0.0394(16) Uani 1 1 d . U . . .
 C6B C 0.3711(4) 0.2008(4) 0.6704(3) 0.074(3) Uani 1 1 d . U . . .
 C49B C 0.5501(3) 0.1439(3) 0.8829(3) 0.0456(17) Uani 1 1 d . U . . .
 C20B C 0.4202(4) 0.2146(3) 0.6436(3) 0.054(2) Uani 1 1 d . U . . .
 C8B C 0.3522(4) 0.1233(4) 0.7146(4) 0.079(3) Uani 1 1 d . U . . .
 C55B C 0.6182(4) 0.3085(3) 0.7551(4) 0.067(2) Uani 1 1 d . U . . .
 C15B C 0.4223(3) 0.2884(3) 0.8062(3) 0.064(3) Uani 1 1 d . U . . .
 C47B C 0.5413(4) 0.0767(2) 0.8203(3) 0.061(2) Uani 1 1 d . U . . .
 C17B C 0.4647(4) 0.3138(3) 0.7264(4) 0.062(2) Uani 1 1 d . U . . .
 C57B C 0.6011(4) 0.2770(4) 0.6743(4) 0.068(3) Uani 1 1 d . U . . .
 C41B C 0.5166(3) 0.1772(3) 0.6269(3) 0.0482(18) Uani 1 1 d . U . . .
 C43B C 0.5277(5) 0.0993(3) 0.6686(3) 0.066(3) Uani 1 1 d . U . . .
 C2B C 0.3506(3) 0.2271(2) 0.8014(3) 0.0426(17) Uani 1 1 d . U . . .
 C50B C 0.6047(4) 0.1496(3) 0.8640(3) 0.057(2) Uani 1 1 d . U . . .
 C16B C 0.4666(4) 0.3153(2) 0.7842(3) 0.052(2) Uani 1 1 d . U . . .
 C46B C 0.4877(4) 0.0585(2) 0.7931(3) 0.059(2) Uani 1 1 d . U . . .
 C3B C 0.3759(4) 0.2681(3) 0.7803(4) 0.061(2) Uani 1 1 d . U . . .
 C69B C 0.6722(3) 0.1978(4) 0.7179(4) 0.070(3) Uani 1 1 d . U . . .
 C22B C 0.4296(4) 0.1299(3) 0.6490(3) 0.060(2) Uani 1 1 d . U . . .
 C33B C 0.5038(4) 0.2709(3) 0.8699(3) 0.055(2) Uani 1 1 d . U . . .
 C40B C 0.5436(4) 0.2208(3) 0.6292(3) 0.054(2) Uani 1 1 d . U . . .
 C36B C 0.5623(4) 0.3266(3) 0.7572(4) 0.066(2) Uani 1 1 d . U . . .
 C44B C 0.5438(5) 0.0746(3) 0.7152(4) 0.077(3) Uani 1 1 d . U . . .
 C45B C 0.4904(3) 0.0560(2) 0.7421(3) 0.0410(16) Uani 1 1 d . U . . .
 C42B C 0.5535(4) 0.1375(3) 0.6477(3) 0.062(2) Uani 1 1 d . U . . .
 C26B C 0.3902(4) 0.0826(3) 0.7906(4) 0.074(3) Uani 1 1 d . U . . .
 C51B C 0.6326(3) 0.1974(3) 0.8624(3) 0.055(2) Uani 1 1 d . U . . .
 C30B C 0.4534(3) 0.1793(4) 0.8914(3) 0.055(2) Uani 1 1 d . U . . .
 C11B C 0.3705(4) 0.1499(4) 0.8425(4) 0.072(3) Uani 1 1 d . U . . .
 C64B C 0.6270(4) 0.1246(4) 0.8226(4) 0.072(3) Uani 1 1 d . U . . .
 C5B C 0.3489(3) 0.2240(3) 0.7082(3) 0.055(2) Uani 1 1 d . U . . .
 C54B C 0.6387(5) 0.2850(4) 0.8058(5) 0.087(3) Uani 1 1 d . U . . .
 C1B C 0.3309(3) 0.1964(4) 0.7513(4) 0.071(3) Uani 1 1 d . U . . .
 C28B C 0.4577(5) 0.1051(3) 0.8645(4) 0.071(3) Uani 1 1 d . U . . .
 C62B C 0.5929(4) 0.0889(3) 0.7388(4) 0.060(2) Uani 1 1 d . U . . .
 C10B C 0.3513(3) 0.1284(3) 0.8029(4) 0.062(2) Uani 1 1 d . U . . .
 C13B C 0.4173(4) 0.2215(4) 0.8705(3) 0.071(3) Uani 1 1 d . U . . .
 C34B C 0.5396(5) 0.3035(3) 0.8404(4) 0.070(3) Uani 1 1 d . U . . .
 C53B C 0.6045(4) 0.2817(4) 0.8447(4) 0.068(3) Uani 1 1 d . U . . .
 C59B C 0.6334(5) 0.1906(4) 0.6685(4) 0.085(3) Uani 1 1 d . U . . .
 C9B C 0.3338(3) 0.1472(4) 0.7587(4) 0.070(3) Uani 1 1 d . U . . .
 C60B C 0.6121(5) 0.1475(4) 0.6707(4) 0.083(3) Uani 1 1 d . U . . .
 C70B C 0.6669(4) 0.1530(4) 0.7463(5) 0.086(3) Uani 1 1 d . U . . .
 C67B C 0.6701(3) 0.2480(4) 0.7958(4) 0.067(2) Uani 1 1 d . U . . .
 C29B C 0.4250(5) 0.1408(4) 0.8754(3) 0.077(3) Uani 1 1 d . U . . .
 C25B C 0.3884(4) 0.0821(3) 0.7368(4) 0.069(3) Uani 1 1 d . U . . .
 Cl1S Cl 0.25845(18) -0.12465(16) 0.66318(18) 0.0641(11) Uani 0.5 1 d . U . .
 .
 C7S C 0.7514(3) 0.2063(3) 0.9888(4) 0.0494(19) Uani 1 1 d . U . . .
 C0AA C 0.2525(3) -0.0313(4) 0.7061(3) 0.062(2) Uani 1 1 d . U . . .
 C3S C 0.2530(3) -0.0814(4) 0.7081(4) 0.071(3) Uani 1 1 d . U . . .
 C1S C 0.2500 -0.0052(5) 0.7500 0.019(3) Uani 0.5 2 d S TU P . .
 C8S C 0.7527(5) 0.2195(5) 0.9423(6) 0.040(3) Uani 0.5 1 d . U . . .
 Cl18 Cl 0.75405(18) 0.2790(2) 0.91345(19) 0.1270(18) Uani 0.5 1 d . U . . .
 C4S C 0.2500 -0.1076(7) 0.7500 0.038(4) Uani 0.5 2 d S TU P . .
 C2S C 0.75405(18) 0.2790(2) 0.91345(19) 0.1270(18) Uani 1 1 d . U . . .
 C5S C 0.7513(6) 0.2368(6) 1.0296(6) 0.050(4) Uani 0.5 1 d . U . . .
 C6S C 0.7476(8) 0.2014(7) 1.0340(8) 0.065(5) Uani 0.5 1 d . U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S2 C3 1.759(5) . ?
 S2 C1 1.762(5) . ?
 S1 C2 1.773(5) . ?
 S1 C1 1.764(5) . ?
 S3 C2 1.748(5) . ?
 S3 C4 1.782(5) . ?
 S4 C11 1.785(5) . ?
 S4 C3 1.750(5) . ?
 C9 H9 0.9300 . ?
 C9 C4 1.390(7) . ?
 C9 C8 1.387(7) . ?
 C2 C3 1.346(7) . ?
 C16 H16 0.9300 . ?
 C16 C11 1.394(7) . ?
 C16 C15 1.393(7) . ?
 C4 C5 1.395(7) . ?
 C11 C12 1.388(7) . ?
 C6 C7 1.392(7) . ?
 C6 C5 1.385(7) . ?
 C6 C10 1.502(7) . ?
 C14 H14 0.9300 . ?
 C14 C13 1.390(7) . ?
 C14 C15 1.380(7) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.384(7) . ?
 C13 C17 1.506(7) . ?
 C13 C12 1.397(7) . ?
 C1 C1 1.349(9) 5_666 ?
 C5 H5 0.9300 . ?
 C15 H15 0.9300 . ?
 C8 H8 0.9300 . ?
 C17 H17A 0.9600 . ?
 C17 H17B 0.9600 . ?
 C17 H17C 0.9600 . ?
 C12 H12 0.9300 . ?
 C10 H10A 0.9600 . ?
 C10 H10B 0.9600 . ?
 C10 H10C 0.9600 . ?
 C65A C66A 1.406(9) . ?
 C65A C48A 1.440(9) . ?
 C65A C64A 1.444(9) . ?
 C58A C59A 1.417(9) . ?
 C58A C41A 1.449(10) . ?
 C58A C57A 1.423(9) . ?
 C66A C67A 1.438(9) . ?
 C66A C51A 1.442(9) . ?
 C47A C48A 1.447(9) . ?
 C47A C63A 1.449(9) . ?
 C47A C46A 1.389(9) . ?
 C48A C49A 1.398(9) . ?
 C27A C26A 1.436(9) . ?
 C27A C46A 1.434(9) . ?
 C27A C28A 1.391(10) . ?
 C63A C62A 1.384(9) . ?
 C63A C64A 1.455(9) . ?
 C25A C45A 1.453(9) . ?
 C25A C26A 1.424(10) . ?
 C25A C24A 1.410(9) . ?
 C59A C60A 1.457(9) . ?
 C59A C69A 1.413(9) . ?
 C56A C55A 1.415(9) . ?
 C56A C36A 1.461(9) . ?
 C56A C57A 1.413(10) . ?
 C33A C32A 1.416(9) . ?
 C33A C34A 1.431(10) . ?
 C33A C15A 1.452(9) . ?
 C17A C16A 1.395(9) . ?
 C17A C18A 1.450(9) . ?
 C17A C4A 1.449(9) . ?
 C60A C70A 1.450(9) . ?
 C60A C61A 1.371(9) . ?
 C3A C14A 1.458(10) . ?
 C3A C4A 1.392(9) . ?
 C3A C2A 1.439(9) . ?
 C35A C16A 1.450(9) . ?
 C35A C36A 1.381(10) . ?
 C35A C34A 1.436(9) . ?
 C62A C44A 1.457(9) . ?
 C62A C61A 1.446(9) . ?
 C54A C55A 1.462(10) . ?
 C54A C34A 1.421(9) . ?
 C54A C53A 1.391(9) . ?
 C19A C18A 1.430(9) . ?
 C19A C5A 1.451(9) . ?
 C19A C20A 1.396(10) . ?
 C42A C41A 1.429(9) . ?
 C42A C61A 1.456(9) . ?
 C42A C43A 1.423(9) . ?
 C32A C31A 1.452(10) . ?
 C32A C52A 1.422(9) . ?
 C45A C44A 1.376(10) . ?
 C45A C46A 1.451(9) . ?
 C30A C31A 1.412(9) . ?
 C30A C50A 1.453(9) . ?
 C30A C29A 1.431(10) . ?
 C55A C69A 1.423(9) . ?
 C70A C64A 1.400(8) . ?
 C70A C68A 1.428(9) . ?
 C11A C10A 1.454(10) . ?
 C11A C12A 1.428(9) . ?
 C11A C29A 1.431(9) . ?
 C16A C15A 1.456(9) . ?
 C41A C40A 1.417(9) . ?
 C31A C13A 1.430(9) . ?
 C69A C68A 1.462(8) . ?
 C10A C26A 1.429(9) . ?
 C10A C9A 1.408(9) . ?
 C44A C43A 1.438(9) . ?
 C22A C21A 1.477(10) . ?
 C22A C23A 1.406(10) . ?
 C22A C40A 1.423(10) . ?
 C18A C37A 1.400(9) . ?
 C12A C13A 1.418(10) . ?
 C12A C2A 1.454(9) . ?
 C50A C49A 1.452(10) . ?
 C50A C51A 1.364(9) . ?
 C43A C23A 1.439(9) . ?
 C14A C13A 1.452(9) . ?
 C14A C15A 1.375(10) . ?
 C21A C7A 1.365(10) . ?
 C21A C20A 1.447(9) . ?
 C7A C8A 1.444(9) . ?
 C7A C6A 1.451(10) . ?
 C8A C9A 1.436(10) . ?
 C8A C24A 1.428(9) . ?
 C36A C37A 1.445(9) . ?
 C5A C6A 1.408(9) . ?
 C5A C4A 1.432(9) . ?
 C1A C9A 1.467(9) . ?
 C1A C6A 1.440(10) . ?
 C1A C2A 1.374(10) . ?
 C37A C38A 1.445(9) . ?
 C67A C53A 1.460(9) . ?
 C67A C68A 1.363(9) . ?
 C49A C28A 1.447(9) . ?
 C39A C38A 1.373(10) . ?
 C39A C20A 1.427(10) . ?
 C39A C40A 1.458(9) . ?
 C38A C57A 1.449(9) . ?
 C53A C52A 1.432(10) . ?
 C29A C28A 1.448(9) . ?
 C23A C24A 1.457(10) . ?
 C51A C52A 1.441(9) . ?
 C21B C20B 1.479(10) . ?
 C21B C41B 1.381(10) . ?
 C21B C22B 1.459(11) . ?
 C12B C2B 1.333(11) . ?
 C12B C11B 1.485(13) . ?
 C12B C13B 1.390(13) . ?
 C38B C37B 1.377(10) . ?
 C38B C39B 1.433(11) . ?
 C38B C57B 1.422(12) . ?
 C68B C56B 1.511(15) . ?
 C68B C69B 1.316(14) . ?
 C68B C67B 1.630(14) . ?
 C24B C23B 1.433(12) . ?
 C24B C45B 1.408(10) . ?
 C24B C25B 1.480(13) . ?
 C14B C15B 1.572(13) . ?
 C14B C33B 1.458(12) . ?
 C14B C13B 1.325(14) . ?
 C7B C6B 1.671(13) . ?
 C7B C8B 1.366(13) . ?
 C7B C22B 1.434(12) . ?
 C58B C57B 1.552(13) . ?
 C58B C40B 1.439(11) . ?
 C58B C59B 1.325(12) . ?
 C37B C17B 1.357(11) . ?
 C37B C36B 1.547(12) . ?
 C35B C16B 1.335(13) . ?
 C35B C36B 1.435(15) . ?
 C35B C34B 1.313(14) . ?
 C32B C31B 1.389(10) . ?
 C32B C52B 1.460(10) . ?
 C32B C33B 1.426(10) . ?
 C31B C49B 1.522(10) . ?
 C31B C30B 1.395(10) . ?
 C56B C55B 1.301(14) . ?
 C56B C57B 1.346(14) . ?
 C52B C51B 1.401(12) . ?
 C52B C53B 1.499(13) . ?
 C18B C19B 1.564(12) . ?
 C18B C4B 1.432(12) . ?
 C18B C17B 1.363(12) . ?
 C39B C19B 1.389(12) . ?
 C39B C40B 1.498(11) . ?
 C19B C20B 1.409(11) . ?
 C61B C62B 1.328(11) . ?
 C61B C60B 1.548(13) . ?
 C61B C70B 1.419(13) . ?
 C23B C43B 1.541(14) . ?
 C23B C22B 1.301(12) . ?
 C48B C49B 1.401(10) . ?
 C48B C47B 1.523(12) . ?
 C48B C28B 1.382(13) . ?
 C63B C47B 1.403(13) . ?
 C63B C64B 1.364(14) . ?
 C63B C62B 1.569(13) . ?
 C65B C66B 1.444(12) . ?
 C65B C64B 1.617(14) . ?
 C65B C70B 1.218(13) . ?
 C4B C3B 1.478(12) . ?
 C4B C5B 1.350(12) . ?
 C27B C46B 1.401(14) . ?
 C27B C26B 1.256(14) . ?
 C27B C28B 1.619(15) . ?
 C66B C51B 1.424(11) . ?
 C66B C67B 1.408(12) . ?
 C6B C20B 1.411(13) . ?
 C6B C5B 1.313(12) . ?
 C49B C50B 1.376(11) . ?
 C8B C9B 1.424(13) . ?
 C8B C25B 1.515(14) . ?
 C55B C36B 1.380(13) . ?
 C55B C54B 1.543(14) . ?
 C15B C16B 1.409(12) . ?
 C15B C3B 1.357(12) . ?
 C47B C46B 1.481(12) . ?
 C17B C16B 1.525(13) . ?
 C41B C40B 1.365(11) . ?
 C41B C42B 1.482(11) . ?
 C43B C44B 1.444(14) . ?
 C43B C42B 1.347(14) . ?
 C2B C3B 1.409(11) . ?
 C2B C1B 1.622(13) . ?
 C50B C51B 1.481(12) . ?
 C50B C64B 1.413(13) . ?
 C46B C45B 1.353(11) . ?
 C69B C59B 1.555(15) . ?
 C69B C70B 1.464(15) . ?
 C33B C34B 1.470(13) . ?
 C44B C45B 1.533(14) . ?
 C44B C62B 1.317(13) . ?
 C42B C60B 1.468(15) . ?
 C26B C10B 1.600(13) . ?
 C26B C25B 1.421(14) . ?
 C30B C13B 1.525(13) . ?
 C30B C29B 1.312(13) . ?
 C11B C10B 1.264(13) . ?
 C11B C29B 1.505(14) . ?
 C5B C1B 1.448(12) . ?
 C54B C53B 1.325(15) . ?
 C54B C67B 1.291(15) . ?
 C1B C9B 1.387(14) . ?
 C28B C29B 1.287(14) . ?
 C10B C9B 1.325(14) . ?
 C34B C53B 1.602(14) . ?
 C59B C60B 1.301(15) . ?
 Cl1S C3S 1.702(9) . ?
 C7S C8S 1.284(16) . ?
 C7S C5S 1.375(17) . ?
 C7S C5S 1.660(19) 7_657 ?
 C7S C6S 1.21(2) . ?
 C0AA C3S 1.397(13) . ?
 C0AA C1S 1.373(12) . ?
 C3S C4S 1.331(15) . ?
 C1S C0AA 1.373(12) 4_546 ?
 C8S Cl18 1.829(14) . ?
 C8S C5S 1.43(2) 7_657 ?
 Cl18 C5S 1.577(18) 7_657 ?
 Cl18 C6S 1.49(2) 7_657 ?
 C4S C3S 1.331(15) 4_546 ?
 C5S C7S 1.660(19) 7_657 ?
 C5S C8S 1.43(2) 7_657 ?
 C5S Cl18 1.577(18) 7_657 ?
 C5S C2S 1.577(18) 7_657 ?
 C5S C5S 1.73(4) 7_657 ?
 C5S C6S 1.00(2) . ?
 C6S Cl18 1.49(2) 7_657 ?
 C6S C2S 1.49(2) 7_657 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 S2 C1 95.1(2) . . ?
 C1 S1 C2 95.0(2) . . ?
 C2 S3 C4 105.7(2) . . ?
 C3 S4 C11 104.5(2) . . ?
 C4 C9 H9 120.6 . . ?
 C8 C9 H9 120.6 . . ?
 C8 C9 C4 118.8(4) . . ?
 S3 C2 S1 118.9(3) . . ?
 C3 C2 S1 117.0(4) . . ?
 C3 C2 S3 123.0(4) . . ?
 C11 C16 H16 121.0 . . ?
 C11 C16 C15 118.0(5) . . ?
 C15 C16 H16 121.0 . . ?
 C9 C4 S3 124.6(4) . . ?
 C9 C4 C5 120.3(4) . . ?
 C5 C4 S3 115.0(4) . . ?
 C16 C11 S4 123.8(4) . . ?
 C12 C11 S4 114.9(4) . . ?
 C12 C11 C16 121.1(5) . . ?
 C7 C6 C10 120.9(4) . . ?
 C5 C6 C7 118.2(4) . . ?
 C5 C6 C10 120.9(5) . . ?
 S4 C3 S2 118.4(3) . . ?
 C2 C3 S2 117.9(4) . . ?
 C2 C3 S4 122.8(4) . . ?
 C13 C14 H14 119.9 . . ?
 C15 C14 H14 119.9 . . ?
 C15 C14 C13 120.3(5) . . ?
 C6 C7 H7 119.5 . . ?
 C8 C7 C6 121.1(4) . . ?
 C8 C7 H7 119.5 . . ?
 C14 C13 C17 120.3(5) . . ?
 C14 C13 C12 119.1(5) . . ?
 C12 C13 C17 120.6(5) . . ?
 S2 C1 S1 114.9(3) . . ?
 C1 C1 S2 122.2(5) 5_666 . ?
 C1 C1 S1 122.8(5) 5_666 . ?
 C4 C5 H5 119.5 . . ?
 C6 C5 C4 120.9(4) . . ?
 C6 C5 H5 119.5 . . ?
 C16 C15 H15 119.3 . . ?
 C14 C15 C16 121.4(5) . . ?
 C14 C15 H15 119.3 . . ?
 C9 C8 H8 119.7 . . ?
 C7 C8 C9 120.6(4) . . ?
 C7 C8 H8 119.7 . . ?
 C13 C17 H17A 109.5 . . ?
 C13 C17 H17B 109.5 . . ?
 C13 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C11 C12 C13 120.0(4) . . ?
 C11 C12 H12 120.0 . . ?
 C13 C12 H12 120.0 . . ?
 C6 C10 H10A 109.5 . . ?
 C6 C10 H10B 109.5 . . ?
 C6 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C66A C65A C48A 119.9(6) . . ?
 C66A C65A C64A 120.0(6) . . ?
 C48A C65A C64A 108.2(5) . . ?
 C59A C58A C41A 119.1(6) . . ?
 C59A C58A C57A 115.4(6) . . ?
 C57A C58A C41A 119.0(6) . . ?
 C65A C66A C67A 119.4(6) . . ?
 C65A C66A C51A 119.9(6) . . ?
 C67A C66A C51A 108.2(6) . . ?
 C48A C47A C63A 108.4(5) . . ?
 C46A C47A C48A 119.8(6) . . ?
 C46A C47A C63A 119.3(6) . . ?
 C65A C48A C47A 107.9(5) . . ?
 C49A C48A C65A 119.6(6) . . ?
 C49A C48A C47A 119.6(6) . . ?
 C46A C27A C26A 108.8(6) . . ?
 C28A C27A C26A 119.6(6) . . ?
 C28A C27A C46A 119.7(6) . . ?
 C47A C63A C64A 107.2(5) . . ?
 C62A C63A C47A 120.7(6) . . ?
 C62A C63A C64A 119.2(6) . . ?
 C26A C25A C45A 107.7(6) . . ?
 C24A C25A C45A 121.1(6) . . ?
 C24A C25A C26A 122.1(6) . . ?
 C58A C59A C60A 121.0(6) . . ?
 C69A C59A C58A 121.7(6) . . ?
 C69A C59A C60A 108.2(6) . . ?
 C55A C56A C36A 121.2(6) . . ?
 C57A C56A C55A 122.2(6) . . ?
 C57A C56A C36A 108.1(6) . . ?
 C32A C33A C34A 121.6(6) . . ?
 C32A C33A C15A 120.9(6) . . ?
 C34A C33A C15A 108.0(6) . . ?
 C16A C17A C18A 119.6(6) . . ?
 C16A C17A C4A 120.7(6) . . ?
 C18A C17A C4A 107.3(6) . . ?
 C70A C60A C59A 107.4(6) . . ?
 C61A C60A C59A 120.0(6) . . ?
 C61A C60A C70A 121.3(6) . . ?
 C4A C3A C14A 119.5(6) . . ?
 C4A C3A C2A 120.2(6) . . ?
 C2A C3A C14A 107.7(5) . . ?
 C36A C35A C16A 118.8(6) . . ?
 C36A C35A C34A 120.6(6) . . ?
 C34A C35A C16A 109.0(6) . . ?
 C63A C62A C44A 120.0(6) . . ?
 C63A C62A C61A 121.1(6) . . ?
 C61A C62A C44A 106.9(5) . . ?
 C34A C54A C55A 117.8(6) . . ?
 C53A C54A C55A 120.0(6) . . ?
 C53A C54A C34A 116.5(7) . . ?
 C18A C19A C5A 107.8(6) . . ?
 C20A C19A C18A 119.5(6) . . ?
 C20A C19A C5A 120.4(6) . . ?
 C41A C42A C61A 120.6(6) . . ?
 C43A C42A C41A 121.3(6) . . ?
 C43A C42A C61A 108.0(6) . . ?
 C33A C32A C31A 119.5(6) . . ?
 C33A C32A C52A 115.8(6) . . ?
 C52A C32A C31A 117.8(6) . . ?
 C44A C45A C25A 119.8(6) . . ?
 C44A C45A C46A 121.2(6) . . ?
 C46A C45A C25A 107.9(6) . . ?
 C31A C30A C50A 121.1(6) . . ?
 C31A C30A C29A 121.7(6) . . ?
 C29A C30A C50A 107.8(6) . . ?
 C56A C55A C54A 119.3(6) . . ?
 C56A C55A C69A 115.1(6) . . ?
 C69A C55A C54A 118.0(6) . . ?
 C64A C70A C60A 119.0(6) . . ?
 C64A C70A C68A 120.1(6) . . ?
 C68A C70A C60A 108.2(5) . . ?
 C12A C11A C10A 119.1(6) . . ?
 C12A C11A C29A 115.1(6) . . ?
 C29A C11A C10A 118.8(6) . . ?
 C17A C16A C35A 121.0(6) . . ?
 C17A C16A C15A 119.3(6) . . ?
 C35A C16A C15A 106.6(5) . . ?
 C42A C41A C58A 118.9(6) . . ?
 C40A C41A C58A 119.0(6) . . ?
 C40A C41A C42A 115.5(6) . . ?
 C30A C31A C32A 119.3(6) . . ?
 C30A C31A C13A 115.2(6) . . ?
 C13A C31A C32A 118.5(6) . . ?
 C59A C69A C55A 121.9(6) . . ?
 C59A C69A C68A 108.5(5) . . ?
 C55A C69A C68A 120.7(6) . . ?
 C26A C10A C11A 118.6(6) . . ?
 C9A C10A C11A 119.6(6) . . ?
 C9A C10A C26A 115.8(6) . . ?
 C45A C44A C62A 119.1(6) . . ?
 C45A C44A C43A 120.4(6) . . ?
 C43A C44A C62A 108.3(6) . . ?
 C23A C22A C21A 120.0(7) . . ?
 C23A C22A C40A 122.5(6) . . ?
 C40A C22A C21A 107.4(6) . . ?
 C19A C18A C17A 108.6(6) . . ?
 C37A C18A C17A 119.4(6) . . ?
 C37A C18A C19A 119.9(6) . . ?
 C11A C12A C2A 120.0(7) . . ?
 C13A C12A C11A 121.4(6) . . ?
 C13A C12A C2A 109.1(6) . . ?
 C60A C61A C62A 119.3(6) . . ?
 C60A C61A C42A 120.1(6) . . ?
 C62A C61A C42A 108.1(6) . . ?
 C49A C50A C30A 107.9(6) . . ?
 C51A C50A C30A 119.7(6) . . ?
 C51A C50A C49A 120.7(6) . . ?
 C42A C43A C44A 108.6(6) . . ?
 C42A C43A C23A 121.5(6) . . ?
 C44A C43A C23A 121.0(6) . . ?
 C13A C14A C3A 107.8(6) . . ?
 C15A C14A C3A 120.8(6) . . ?
 C15A C14A C13A 120.3(6) . . ?
 C7A C21A C22A 120.2(6) . . ?
 C7A C21A C20A 121.1(6) . . ?
 C20A C21A C22A 107.4(6) . . ?
 C25A C26A C27A 108.4(6) . . ?
 C25A C26A C10A 120.9(6) . . ?
 C10A C26A C27A 121.7(6) . . ?
 C21A C7A C8A 120.0(6) . . ?
 C21A C7A C6A 120.4(6) . . ?
 C8A C7A C6A 107.9(6) . . ?
 C9A C8A C7A 108.7(6) . . ?
 C24A C8A C7A 121.6(7) . . ?
 C24A C8A C9A 120.6(6) . . ?
 C35A C36A C56A 118.8(6) . . ?
 C35A C36A C37A 121.2(6) . . ?
 C37A C36A C56A 107.8(6) . . ?
 C6A C5A C19A 119.4(6) . . ?
 C6A C5A C4A 120.1(6) . . ?
 C4A C5A C19A 108.2(6) . . ?
 C6A C1A C9A 108.0(6) . . ?
 C2A C1A C9A 119.7(6) . . ?
 C2A C1A C6A 120.7(6) . . ?
 C18A C37A C36A 120.0(6) . . ?
 C18A C37A C38A 119.5(6) . . ?
 C38A C37A C36A 107.4(5) . . ?
 C33A C34A C35A 108.2(6) . . ?
 C54A C34A C33A 120.6(6) . . ?
 C54A C34A C35A 121.8(6) . . ?
 C10A C9A C8A 121.9(6) . . ?
 C10A C9A C1A 120.5(6) . . ?
 C8A C9A C1A 107.4(6) . . ?
 C66A C67A C53A 107.7(6) . . ?
 C68A C67A C66A 120.3(6) . . ?
 C68A C67A C53A 120.1(6) . . ?
 C31A C13A C14A 120.6(6) . . ?
 C12A C13A C31A 122.3(6) . . ?
 C12A C13A C14A 107.9(6) . . ?
 C47A C46A C27A 120.8(6) . . ?
 C47A C46A C45A 119.8(6) . . ?
 C27A C46A C45A 107.1(6) . . ?
 C48A C49A C50A 119.8(6) . . ?
 C48A C49A C28A 119.9(6) . . ?
 C28A C49A C50A 107.8(6) . . ?
 C38A C39A C20A 119.8(6) . . ?
 C38A C39A C40A 120.1(6) . . ?
 C20A C39A C40A 108.1(6) . . ?
 C37A C38A C57A 108.1(6) . . ?
 C39A C38A C37A 120.5(6) . . ?
 C39A C38A C57A 119.9(6) . . ?
 C54A C53A C67A 120.9(6) . . ?
 C54A C53A C52A 122.0(6) . . ?
 C52A C53A C67A 107.7(6) . . ?
 C30A C29A C11A 121.8(6) . . ?
 C30A C29A C28A 108.9(6) . . ?
 C11A C29A C28A 120.7(6) . . ?
 C65A C64A C63A 108.2(5) . . ?
 C70A C64A C65A 119.0(6) . . ?
 C70A C64A C63A 120.1(6) . . ?
 C5A C6A C7A 119.5(6) . . ?
 C5A C6A C1A 119.2(6) . . ?
 C1A C6A C7A 108.0(6) . . ?
 C58A C57A C38A 121.0(6) . . ?
 C56A C57A C58A 121.5(6) . . ?
 C56A C57A C38A 108.6(6) . . ?
 C22A C23A C43A 115.0(6) . . ?
 C22A C23A C24A 120.1(6) . . ?
 C43A C23A C24A 118.0(6) . . ?
 C19A C20A C21A 119.2(6) . . ?
 C19A C20A C39A 120.9(6) . . ?
 C39A C20A C21A 108.4(6) . . ?
 C41A C40A C22A 121.4(6) . . ?
 C41A C40A C39A 120.8(6) . . ?
 C22A C40A C39A 108.7(6) . . ?
 C3A C4A C17A 119.7(6) . . ?
 C3A C4A C5A 119.8(6) . . ?
 C5A C4A C17A 108.2(6) . . ?
 C70A C68A C69A 107.6(5) . . ?
 C67A C68A C70A 121.0(6) . . ?
 C67A C68A C69A 120.0(6) . . ?
 C25A C24A C8A 116.0(6) . . ?
 C25A C24A C23A 119.4(6) . . ?
 C8A C24A C23A 117.9(6) . . ?
 C3A C2A C12A 107.5(6) . . ?
 C1A C2A C3A 120.1(6) . . ?
 C1A C2A C12A 120.8(6) . . ?
 C33A C15A C16A 108.2(6) . . ?
 C14A C15A C33A 119.9(6) . . ?
 C14A C15A C16A 120.0(6) . . ?
 C27A C28A C49A 120.2(6) . . ?
 C27A C28A C29A 120.2(6) . . ?
 C49A C28A C29A 107.6(6) . . ?
 C50A C51A C66A 120.2(6) . . ?
 C50A C51A C52A 120.0(6) . . ?
 C52A C51A C66A 108.0(6) . . ?
 C32A C52A C53A 120.8(6) . . ?
 C32A C52A C51A 121.7(6) . . ?
 C53A C52A C51A 108.5(6) . . ?
 C41B C21B C20B 121.6(7) . . ?
 C41B C21B C22B 121.7(7) . . ?
 C22B C21B C20B 108.1(6) . . ?
 C2B C12B C11B 120.1(8) . . ?
 C2B C12B C13B 117.2(9) . . ?
 C13B C12B C11B 110.7(8) . . ?
 C37B C38B C39B 117.8(7) . . ?
 C37B C38B C57B 121.9(8) . . ?
 C57B C38B C39B 108.3(7) . . ?
 C56B C68B C67B 100.5(9) . . ?
 C69B C68B C56B 128.2(9) . . ?
 C69B C68B C67B 115.2(8) . . ?
 C23B C24B C25B 122.8(7) . . ?
 C45B C24B C23B 109.8(7) . . ?
 C45B C24B C25B 115.4(7) . . ?
 C33B C14B C15B 110.8(8) . . ?
 C13B C14B C15B 121.5(8) . . ?
 C13B C14B C33B 120.0(8) . . ?
 C8B C7B C6B 110.8(8) . . ?
 C8B C7B C22B 130.5(9) . . ?
 C22B C7B C6B 105.2(6) . . ?
 C40B C58B C57B 102.6(7) . . ?
 C59B C58B C57B 122.8(9) . . ?
 C59B C58B C40B 121.1(8) . . ?
 C38B C37B C36B 114.3(7) . . ?
 C17B C37B C38B 125.3(8) . . ?
 C17B C37B C36B 108.8(7) . . ?
 C16B C35B C36B 116.3(10) . . ?
 C34B C35B C16B 112.6(12) . . ?
 C34B C35B C36B 119.2(11) . . ?
 C31B C32B C52B 120.8(7) . . ?
 C31B C32B C33B 120.9(7) . . ?
 C33B C32B C52B 110.0(7) . . ?
 C32B C31B C49B 117.1(6) . . ?
 C32B C31B C30B 122.2(7) . . ?
 C30B C31B C49B 113.5(7) . . ?
 C55B C56B C68B 110.5(11) . . ?
 C55B C56B C57B 122.6(12) . . ?
 C57B C56B C68B 117.0(10) . . ?
 C32B C52B C53B 109.3(7) . . ?
 C51B C52B C32B 122.4(8) . . ?
 C51B C52B C53B 117.3(7) . . ?
 C4B C18B C19B 116.3(7) . . ?
 C17B C18B C19B 114.3(8) . . ?
 C17B C18B C4B 122.2(9) . . ?
 C38B C39B C40B 107.7(7) . . ?
 C19B C39B C38B 119.0(7) . . ?
 C19B C39B C40B 123.5(8) . . ?
 C39B C19B C18B 120.7(7) . . ?
 C39B C19B C20B 117.1(7) . . ?
 C20B C19B C18B 114.5(7) . . ?
 C62B C61B C60B 119.3(8) . . ?
 C62B C61B C70B 127.5(8) . . ?
 C70B C61B C60B 102.2(8) . . ?
 C24B C23B C43B 111.4(8) . . ?
 C22B C23B C24B 119.3(9) . . ?
 C22B C23B C43B 117.3(9) . . ?
 C49B C48B C47B 117.5(8) . . ?
 C28B C48B C49B 119.3(8) . . ?
 C28B C48B C47B 112.8(7) . . ?
 C47B C63B C62B 116.5(8) . . ?
 C64B C63B C47B 117.9(9) . . ?
 C64B C63B C62B 118.1(8) . . ?
 C66B C65B C64B 103.7(8) . . ?
 C70B C65B C66B 130.8(11) . . ?
 C70B C65B C64B 114.2(10) . . ?
 C18B C4B C3B 117.0(8) . . ?
 C5B C4B C18B 124.5(8) . . ?
 C5B C4B C3B 110.5(7) . . ?
 C46B C27B C28B 106.1(8) . . ?
 C26B C27B C46B 122.0(11) . . ?
 C26B C27B C28B 120.8(11) . . ?
 C51B C66B C65B 108.5(8) . . ?
 C67B C66B C65B 119.8(8) . . ?
 C67B C66B C51B 119.1(7) . . ?
 C20B C6B C7B 103.6(7) . . ?
 C5B C6B C7B 120.0(9) . . ?
 C5B C6B C20B 126.5(10) . . ?
 C48B C49B C31B 115.4(7) . . ?
 C50B C49B C31B 120.9(7) . . ?
 C50B C49B C48B 116.0(8) . . ?
 C19B C20B C21B 118.5(7) . . ?
 C6B C20B C21B 112.3(8) . . ?
 C6B C20B C19B 120.1(8) . . ?
 C7B C8B C9B 130.5(10) . . ?
 C7B C8B C25B 111.4(9) . . ?
 C9B C8B C25B 102.6(10) . . ?
 C56B C55B C36B 122.6(10) . . ?
 C56B C55B C54B 111.3(10) . . ?
 C36B C55B C54B 111.2(10) . . ?
 C16B C15B C14B 114.8(7) . . ?
 C3B C15B C14B 114.7(9) . . ?
 C3B C15B C16B 125.0(9) . . ?
 C63B C47B C48B 121.1(7) . . ?
 C63B C47B C46B 126.1(8) . . ?
 C46B C47B C48B 103.7(8) . . ?
 C37B C17B C18B 122.3(9) . . ?
 C37B C17B C16B 109.0(8) . . ?
 C18B C17B C16B 120.4(8) . . ?
 C38B C57B C58B 110.6(8) . . ?
 C56B C57B C38B 120.1(10) . . ?
 C56B C57B C58B 117.5(9) . . ?
 C21B C41B C42B 117.8(8) . . ?
 C40B C41B C21B 121.0(7) . . ?
 C40B C41B C42B 113.9(8) . . ?
 C44B C43B C23B 101.0(9) . . ?
 C42B C43B C23B 121.4(8) . . ?
 C42B C43B C44B 128.9(9) . . ?
 C12B C2B C3B 127.8(8) . . ?
 C12B C2B C1B 118.0(7) . . ?
 C3B C2B C1B 102.1(7) . . ?
 C49B C50B C51B 121.0(7) . . ?
 C49B C50B C64B 126.2(9) . . ?
 C64B C50B C51B 104.5(8) . . ?
 C35B C16B C15B 133.6(10) . . ?
 C35B C16B C17B 104.6(8) . . ?
 C15B C16B C17B 114.3(7) . . ?
 C27B C46B C47B 112.4(8) . . ?
 C45B C46B C27B 121.7(8) . . ?
 C45B C46B C47B 115.1(9) . . ?
 C15B C3B C4B 119.5(8) . . ?
 C15B C3B C2B 117.7(9) . . ?
 C2B C3B C4B 111.1(7) . . ?
 C68B C69B C59B 113.7(10) . . ?
 C68B C69B C70B 129.2(10) . . ?
 C70B C69B C59B 105.2(9) . . ?
 C7B C22B C21B 110.6(7) . . ?
 C23B C22B C21B 122.1(9) . . ?
 C23B C22B C7B 118.5(9) . . ?
 C14B C33B C34B 122.5(8) . . ?
 C32B C33B C14B 118.1(8) . . ?
 C32B C33B C34B 110.8(7) . . ?
 C58B C40B C39B 110.9(7) . . ?
 C41B C40B C58B 122.6(7) . . ?
 C41B C40B C39B 116.6(8) . . ?
 C35B C36B C37B 101.1(8) . . ?
 C55B C36B C37B 118.2(8) . . ?
 C55B C36B C35B 129.5(10) . . ?
 C43B C44B C45B 112.4(8) . . ?
 C62B C44B C43B 115.7(11) . . ?
 C62B C44B C45B 124.3(10) . . ?
 C24B C45B C44B 105.4(7) . . ?
 C46B C45B C24B 120.4(7) . . ?
 C46B C45B C44B 121.3(7) . . ?
 C43B C42B C41B 119.3(9) . . ?
 C43B C42B C60B 113.0(8) . . ?
 C60B C42B C41B 120.1(9) . . ?
 C27B C26B C10B 121.8(10) . . ?
 C27B C26B C25B 121.1(10) . . ?
 C25B C26B C10B 102.8(9) . . ?
 C52B C51B C66B 116.8(7) . . ?
 C52B C51B C50B 117.2(7) . . ?
 C66B C51B C50B 113.8(8) . . ?
 C31B C30B C13B 115.3(8) . . ?
 C29B C30B C31B 129.2(9) . . ?
 C29B C30B C13B 105.4(9) . . ?
 C12B C11B C29B 100.5(9) . . ?
 C10B C11B C12B 118.2(9) . . ?
 C10B C11B C29B 129.8(11) . . ?
 C63B C64B C65B 121.2(9) . . ?
 C63B C64B C50B 119.4(9) . . ?
 C50B C64B C65B 109.5(9) . . ?
 C4B C5B C1B 109.9(8) . . ?
 C6B C5B C4B 117.7(9) . . ?
 C6B C5B C1B 118.1(9) . . ?
 C53B C54B C55B 122.5(11) . . ?
 C67B C54B C55B 108.0(11) . . ?
 C67B C54B C53B 117.2(11) . . ?
 C5B C1B C2B 106.4(8) . . ?
 C9B C1B C2B 113.4(8) . . ?
 C9B C1B C5B 128.6(10) . . ?
 C48B C28B C27B 104.9(8) . . ?
 C29B C28B C48B 127.3(10) . . ?
 C29B C28B C27B 117.1(10) . . ?
 C61B C62B C63B 113.0(8) . . ?
 C44B C62B C61B 124.4(10) . . ?
 C44B C62B C63B 116.3(9) . . ?
 C11B C10B C26B 112.0(9) . . ?
 C11B C10B C9B 128.2(10) . . ?
 C9B C10B C26B 106.6(9) . . ?
 C12B C13B C30B 107.8(9) . . ?
 C14B C13B C12B 120.7(10) . . ?
 C14B C13B C30B 122.1(8) . . ?
 C35B C34B C33B 125.5(10) . . ?
 C35B C34B C53B 117.6(10) . . ?
 C33B C34B C53B 105.4(7) . . ?
 C52B C53B C34B 104.3(7) . . ?
 C54B C53B C52B 123.2(10) . . ?
 C54B C53B C34B 119.9(10) . . ?
 C58B C59B C69B 120.1(11) . . ?
 C60B C59B C58B 122.5(12) . . ?
 C60B C59B C69B 106.3(10) . . ?
 C1B C9B C8B 111.2(11) . . ?
 C10B C9B C8B 116.5(10) . . ?
 C10B C9B C1B 121.8(9) . . ?
 C42B C60B C61B 116.8(9) . . ?
 C59B C60B C61B 114.7(11) . . ?
 C59B C60B C42B 119.6(11) . . ?
 C61B C70B C69B 111.7(10) . . ?
 C65B C70B C61B 125.8(12) . . ?
 C65B C70B C69B 112.1(11) . . ?
 C66B C67B C68B 112.4(8) . . ?
 C54B C67B C68B 109.5(10) . . ?
 C54B C67B C66B 126.2(10) . . ?
 C30B C29B C11B 115.4(11) . . ?
 C28B C29B C30B 115.0(10) . . ?
 C28B C29B C11B 118.3(10) . . ?
 C24B C25B C8B 117.1(9) . . ?
 C26B C25B C24B 119.3(8) . . ?
 C26B C25B C8B 111.6(9) . . ?
 C8S C7S C5S 56.5(9) . 7_657 ?
 C8S C7S C5S 125.0(12) . . ?
 C5S C7S C5S 68.7(12) . 7_657 ?
 C6S C7S C8S 169.5(13) . . ?
 C6S C7S C5S 44.9(11) . . ?
 C6S C7S C5S 113.2(12) . 7_657 ?
 C1S C0AA C3S 120.0(9) . . ?
 C0AA C3S Cl1S 133.1(9) . . ?
 C4S C3S Cl1S 101.4(9) . . ?
 C4S C3S C0AA 125.5(11) . . ?
 C0AA C1S C0AA 115.8(13) . 4_546 ?
 C7S C8S Cl18 131.3(11) . . ?
 C7S C8S C5S 75.1(11) . 7_657 ?
 C5S C8S Cl18 56.3(9) 7_657 . ?
 C5S Cl18 C8S 49.0(8) 7_657 . ?
 C6S Cl18 C8S 86.8(10) 7_657 . ?
 C6S Cl18 C5S 37.9(9) 7_657 7_657 ?
 C3S C4S C3S 113.2(16) 4_546 . ?
 C7S C5S C7S 111.3(12) . 7_657 ?
 C7S C5S C8S 159.5(17) . 7_657 ?
 C7S C5S Cl18 125.2(13) . 7_657 ?
 C7S C5S C2S 125.2(13) . 7_657 ?
 C7S C5S C5S 47.8(9) 7_657 7_657 ?
 C7S C5S C5S 63.5(10) . 7_657 ?
 C8S C5S C7S 48.4(8) 7_657 7_657 ?
 C8S C5S Cl18 74.7(10) 7_657 7_657 ?
 C8S C5S C2S 74.7(10) 7_657 7_657 ?
 C8S C5S C5S 96.2(15) 7_657 7_657 ?
 Cl18 C5S C7S 123.0(10) 7_657 7_657 ?
 Cl18 C5S C5S 169.1(16) 7_657 7_657 ?
 C2S C5S C7S 123.0(10) 7_657 7_657 ?
 C2S C5S Cl18 0.0(5) 7_657 7_657 ?
 C2S C5S C5S 169.1(16) 7_657 7_657 ?
 C6S C5S C7S 58.7(15) . . ?
 C6S C5S C7S 168(2) . 7_657 ?
 C6S C5S C8S 141(2) . 7_657 ?
 C6S C5S Cl18 66.5(17) . 7_657 ?
 C6S C5S C2S 66.5(17) . 7_657 ?
 C6S C5S C5S 122(2) . 7_657 ?
 C7S C6S Cl18 152.0(18) . 7_657 ?
 C7S C6S C2S 152.0(18) . 7_657 ?
 C2S C6S Cl18 0.0(3) 7_657 7_657 ?
 C5S C6S C7S 76.4(18) . . ?
 C5S C6S Cl18 75.6(17) . 7_657 ?
 C5S C6S C2S 75.6(17) . 7_657 ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C2 C3 S2 -0.2(5) . . . . ?
 S1 C2 C3 S4 -168.5(3) . . . . ?
 S3 C2 C3 S2 167.9(3) . . . . ?
 S3 C2 C3 S4 -0.4(6) . . . . ?
 S3 C4 C5 C6 174.5(4) . . . . ?
 S4 C11 C12 C13 -173.6(4) . . . . ?
 C9 C4 C5 C6 -2.0(7) . . . . ?
 C2 S1 C1 S2 -2.9(3) . . . . ?
 C2 S1 C1 C1 174.2(5) . . . 5_666 ?
 C2 S3 C4 C9 -17.8(5) . . . . ?
 C2 S3 C4 C5 165.9(4) . . . . ?
 C16 C11 C12 C13 1.2(7) . . . . ?
 C4 S3 C2 S1 -61.5(3) . . . . ?
 C4 S3 C2 C3 130.7(4) . . . . ?
 C4 C9 C8 C7 1.8(7) . . . . ?
 C11 S4 C3 S2 59.9(3) . . . . ?
 C11 S4 C3 C2 -131.8(4) . . . . ?
 C11 C16 C15 C14 -1.9(7) . . . . ?
 C6 C7 C8 C9 -1.0(8) . . . . ?
 C3 S2 C1 S1 2.8(3) . . . . ?
 C3 S2 C1 C1 -174.3(5) . . . 5_666 ?
 C3 S4 C11 C16 20.6(5) . . . . ?
 C3 S4 C11 C12 -164.7(4) . . . . ?
 C14 C13 C12 C11 -2.0(7) . . . . ?
 C7 C6 C5 C4 2.8(7) . . . . ?
 C13 C14 C15 C16 1.2(8) . . . . ?
 C1 S2 C3 S4 167.3(3) . . . . ?
 C1 S2 C3 C2 -1.6(4) . . . . ?
 C1 S1 C2 S3 -166.8(3) . . . . ?
 C1 S1 C2 C3 1.8(4) . . . . ?
 C5 C6 C7 C8 -1.4(7) . . . . ?
 C15 C16 C11 S4 175.0(4) . . . . ?
 C15 C16 C11 C12 0.7(7) . . . . ?
 C15 C14 C13 C17 -179.4(5) . . . . ?
 C15 C14 C13 C12 0.8(8) . . . . ?
 C8 C9 C4 S3 -176.5(4) . . . . ?
 C8 C9 C4 C5 -0.4(7) . . . . ?
 C17 C13 C12 C11 178.2(5) . . . . ?
 C10 C6 C7 C8 179.1(5) . . . . ?
 C10 C6 C5 C4 -177.6(5) . . . . ?
 C65A C66A C67A C53A 142.8(5) . . . . ?
 C65A C66A C67A C68A 0.0(8) . . . . ?
 C65A C66A C51A C50A 0.2(8) . . . . ?
 C65A C66A C51A C52A -142.7(5) . . . . ?
 C65A C48A C49A C50A -0.6(8) . . . . ?
 C65A C48A C49A C28A 136.8(6) . . . . ?
 C58A C59A C60A C70A -148.0(5) . . . . ?
 C58A C59A C60A C61A -3.8(9) . . . . ?
 C58A C59A C69A C55A -0.6(8) . . . . ?
 C58A C59A C69A C68A 146.8(5) . . . . ?
 C58A C41A C40A C22A -138.4(6) . . . . ?
 C58A C41A C40A C39A 4.8(8) . . . . ?
 C66A C65A C48A C47A 142.1(5) . . . . ?
 C66A C65A C48A C49A 0.7(8) . . . . ?
 C66A C65A C64A C63A -142.3(5) . . . . ?
 C66A C65A C64A C70A -0.3(8) . . . . ?
 C66A C67A C53A C54A -147.5(5) . . . . ?
 C66A C67A C53A C52A -0.5(6) . . . . ?
 C66A C67A C68A C70A -0.5(8) . . . . ?
 C66A C67A C68A C69A 138.5(5) . . . . ?
 C66A C51A C52A C32A 148.0(6) . . . . ?
 C66A C51A C52A C53A 0.7(6) . . . . ?
 C47A C48A C49A C50A -137.4(6) . . . . ?
 C47A C48A C49A C28A -0.1(8) . . . . ?
 C47A C63A C62A C44A -0.9(8) . . . . ?
 C47A C63A C62A C61A 136.8(6) . . . . ?
 C47A C63A C64A C65A -0.1(6) . . . . ?
 C47A C63A C64A C70A -141.5(5) . . . . ?
 C48A C65A C66A C67A -138.0(6) . . . . ?
 C48A C65A C66A C51A -0.6(8) . . . . ?
 C48A C65A C64A C63A 0.5(6) . . . . ?
 C48A C65A C64A C70A 142.4(5) . . . . ?
 C48A C47A C63A C62A -141.3(5) . . . . ?
 C48A C47A C63A C64A -0.3(6) . . . . ?
 C48A C47A C46A C27A -0.1(8) . . . . ?
 C48A C47A C46A C45A 137.3(6) . . . . ?
 C48A C49A C28A C27A -0.1(8) . . . . ?
 C48A C49A C28A C29A -142.8(6) . . . . ?
 C63A C47A C48A C65A 0.7(6) . . . . ?
 C63A C47A C48A C49A 142.0(5) . . . . ?
 C63A C47A C46A C27A -137.8(6) . . . . ?
 C63A C47A C46A C45A -0.4(8) . . . . ?
 C63A C62A C44A C45A 0.8(8) . . . . ?
 C63A C62A C44A C43A 143.2(5) . . . . ?
 C63A C62A C61A C60A -0.9(8) . . . . ?
 C63A C62A C61A C42A -143.0(5) . . . . ?
 C25A C45A C44A C62A 139.0(6) . . . . ?
 C25A C45A C44A C43A 1.1(8) . . . . ?
 C25A C45A C46A C47A -143.3(5) . . . . ?
 C25A C45A C46A C27A -0.8(6) . . . . ?
 C59A C58A C41A C42A -0.3(8) . . . . ?
 C59A C58A C41A C40A 150.1(6) . . . . ?
 C59A C58A C57A C56A -12.6(8) . . . . ?
 C59A C58A C57A C38A -156.0(5) . . . . ?
 C59A C60A C70A C64A 143.2(5) . . . . ?
 C59A C60A C70A C68A 1.3(6) . . . . ?
 C59A C60A C61A C62A -138.2(6) . . . . ?
 C59A C60A C61A C42A -0.7(9) . . . . ?
 C59A C69A C68A C70A 1.1(6) . . . . ?
 C59A C69A C68A C67A -142.8(5) . . . . ?
 C56A C55A C69A C59A -11.7(8) . . . . ?
 C56A C55A C69A C68A -155.2(5) . . . . ?
 C56A C36A C37A C18A 141.5(5) . . . . ?
 C56A C36A C37A C38A 0.6(6) . . . . ?
 C33A C32A C31A C30A 149.5(6) . . . . ?
 C33A C32A C31A C13A 0.2(8) . . . . ?
 C33A C32A C52A C53A -12.1(8) . . . . ?
 C33A C32A C52A C51A -155.5(6) . . . . ?
 C17A C16A C15A C33A 142.8(5) . . . . ?
 C17A C16A C15A C14A 0.1(8) . . . . ?
 C17A C18A C37A C36A 1.1(8) . . . . ?
 C17A C18A C37A C38A 137.3(6) . . . . ?
 C60A C59A C69A C55A -147.6(5) . . . . ?
 C60A C59A C69A C68A -0.2(6) . . . . ?
 C60A C70A C64A C65A -137.5(6) . . . . ?
 C60A C70A C64A C63A -0.1(8) . . . . ?
 C60A C70A C68A C69A -1.5(6) . . . . ?
 C60A C70A C68A C67A 142.0(5) . . . . ?
 C3A C14A C13A C31A 148.4(6) . . . . ?
 C3A C14A C13A C12A 0.9(7) . . . . ?
 C3A C14A C15A C33A -138.9(6) . . . . ?
 C3A C14A C15A C16A -0.5(8) . . . . ?
 C35A C16A C15A C33A 1.1(6) . . . . ?
 C35A C16A C15A C14A -141.5(5) . . . . ?
 C35A C36A C37A C18A -0.3(8) . . . . ?
 C35A C36A C37A C38A -141.2(5) . . . . ?
 C62A C63A C64A C65A 141.6(5) . . . . ?
 C62A C63A C64A C70A 0.1(8) . . . . ?
 C62A C44A C43A C42A 0.1(6) . . . . ?
 C62A C44A C43A C23A -147.7(5) . . . . ?
 C54A C55A C69A C59A 137.7(6) . . . . ?
 C54A C55A C69A C68A -5.8(8) . . . . ?
 C54A C53A C52A C32A -1.2(9) . . . . ?
 C54A C53A C52A C51A 146.4(6) . . . . ?
 C19A C18A C37A C36A -137.1(6) . . . . ?
 C19A C18A C37A C38A -0.8(8) . . . . ?
 C19A C5A C6A C7A 0.8(8) . . . . ?
 C19A C5A C6A C1A 137.1(6) . . . . ?
 C19A C5A C4A C17A 0.5(6) . . . . ?
 C19A C5A C4A C3A -141.6(5) . . . . ?
 C42A C41A C40A C22A 13.0(8) . . . . ?
 C42A C41A C40A C39A 156.1(6) . . . . ?
 C42A C43A C23A C22A 12.3(8) . . . . ?
 C42A C43A C23A C24A -138.6(6) . . . . ?
 C32A C33A C34A C35A 147.2(5) . . . . ?
 C32A C33A C34A C54A 0.0(9) . . . . ?
 C32A C33A C15A C16A -148.0(6) . . . . ?
 C32A C33A C15A C14A -5.2(9) . . . . ?
 C32A C31A C13A C12A 138.1(6) . . . . ?
 C32A C31A C13A C14A -4.6(9) . . . . ?
 C45A C25A C26A C27A -0.6(6) . . . . ?
 C45A C25A C26A C10A 147.0(5) . . . . ?
 C45A C25A C24A C8A -155.4(5) . . . . ?
 C45A C25A C24A C23A -4.8(8) . . . . ?
 C45A C44A C43A C42A 142.0(6) . . . . ?
 C45A C44A C43A C23A -5.8(8) . . . . ?
 C30A C31A C13A C12A -12.4(9) . . . . ?
 C30A C31A C13A C14A -155.1(6) . . . . ?
 C30A C50A C49A C48A 143.2(6) . . . . ?
 C30A C50A C49A C28A 1.3(6) . . . . ?
 C30A C50A C51A C66A -138.7(6) . . . . ?
 C30A C50A C51A C52A -0.2(9) . . . . ?
 C30A C29A C28A C27A -142.4(6) . . . . ?
 C30A C29A C28A C49A 0.2(6) . . . . ?
 C55A C56A C36A C35A -5.8(8) . . . . ?
 C55A C56A C36A C37A -148.6(5) . . . . ?
 C55A C56A C57A C58A 0.3(9) . . . . ?
 C55A C56A C57A C38A 147.7(5) . . . . ?
 C55A C54A C34A C33A 139.9(6) . . . . ?
 C55A C54A C34A C35A -2.8(8) . . . . ?
 C55A C54A C53A C67A 3.6(8) . . . . ?
 C55A C54A C53A C52A -138.7(6) . . . . ?
 C55A C69A C68A C70A 148.9(5) . . . . ?
 C55A C69A C68A C67A 5.0(8) . . . . ?
 C70A C60A C61A C62A 0.9(8) . . . . ?
 C70A C60A C61A C42A 138.4(6) . . . . ?
 C11A C10A C26A C27A 4.2(8) . . . . ?
 C11A C10A C26A C25A -139.2(6) . . . . ?
 C11A C10A C9A C8A 137.9(6) . . . . ?
 C11A C10A C9A C1A -3.0(8) . . . . ?
 C11A C12A C13A C31A -0.6(9) . . . . ?
 C11A C12A C13A C14A 146.3(6) . . . . ?
 C11A C12A C2A C3A -147.7(5) . . . . ?
 C11A C12A C2A C1A -4.6(8) . . . . ?
 C11A C29A C28A C27A 5.8(8) . . . . ?
 C11A C29A C28A C49A 148.4(5) . . . . ?
 C16A C17A C18A C19A 142.0(5) . . . . ?
 C16A C17A C18A C37A -0.4(8) . . . . ?
 C16A C17A C4A C3A 0.2(8) . . . . ?
 C16A C17A C4A C5A -142.0(6) . . . . ?
 C16A C35A C36A C56A -138.9(6) . . . . ?
 C16A C35A C36A C37A -1.2(8) . . . . ?
 C16A C35A C34A C33A 0.1(6) . . . . ?
 C16A C35A C34A C54A 146.7(5) . . . . ?
 C41A C58A C59A C60A 4.3(8) . . . . ?
 C41A C58A C59A C69A -138.6(6) . . . . ?
 C41A C58A C57A C56A 138.8(6) . . . . ?
 C41A C58A C57A C38A -4.6(8) . . . . ?
 C41A C42A C61A C60A 4.7(9) . . . . ?
 C41A C42A C61A C62A 146.4(5) . . . . ?
 C41A C42A C43A C44A -146.0(6) . . . . ?
 C41A C42A C43A C23A 1.6(9) . . . . ?
 C31A C32A C52A C53A 138.7(6) . . . . ?
 C31A C32A C52A C51A -4.6(8) . . . . ?
 C31A C30A C50A C49A -148.0(6) . . . . ?
 C31A C30A C50A C51A -4.7(9) . . . . ?
 C31A C30A C29A C11A -0.6(9) . . . . ?
 C31A C30A C29A C28A 147.2(6) . . . . ?
 C69A C59A C60A C70A -0.7(6) . . . . ?
 C69A C59A C60A C61A 143.5(6) . . . . ?
 C10A C11A C12A C13A -137.5(6) . . . . ?
 C10A C11A C12A C2A 5.2(8) . . . . ?
 C10A C11A C29A C30A 138.1(6) . . . . ?
 C10A C11A C29A C28A -6.0(8) . . . . ?
 C44A C62A C61A C60A 141.6(5) . . . . ?
 C44A C62A C61A C42A -0.5(6) . . . . ?
 C44A C45A C46A C47A 0.3(8) . . . . ?
 C44A C45A C46A C27A 142.8(6) . . . . ?
 C44A C43A C23A C22A 156.0(6) . . . . ?
 C44A C43A C23A C24A 5.0(8) . . . . ?
 C22A C21A C7A C8A 1.3(9) . . . . ?
 C22A C21A C7A C6A 140.0(6) . . . . ?
 C22A C21A C20A C19A -144.6(6) . . . . ?
 C22A C21A C20A C39A -1.0(7) . . . . ?
 C22A C23A C24A C25A -149.2(6) . . . . ?
 C22A C23A C24A C8A 0.8(8) . . . . ?
 C18A C17A C16A C35A -1.1(8) . . . . ?
 C18A C17A C16A C15A -137.1(6) . . . . ?
 C18A C17A C4A C3A 142.0(5) . . . . ?
 C18A C17A C4A C5A -0.2(6) . . . . ?
 C18A C19A C5A C6A -142.9(5) . . . . ?
 C18A C19A C5A C4A -0.7(6) . . . . ?
 C18A C19A C20A C21A 138.6(6) . . . . ?
 C18A C19A C20A C39A -0.5(9) . . . . ?
 C18A C37A C38A C39A 1.2(8) . . . . ?
 C18A C37A C38A C57A -142.0(5) . . . . ?
 C12A C11A C10A C26A 150.3(5) . . . . ?
 C12A C11A C10A C9A -1.4(8) . . . . ?
 C12A C11A C29A C30A -12.3(8) . . . . ?
 C12A C11A C29A C28A -156.4(5) . . . . ?
 C61A C60A C70A C64A -0.4(8) . . . . ?
 C61A C60A C70A C68A -142.3(6) . . . . ?
 C61A C62A C44A C45A -142.2(5) . . . . ?
 C61A C62A C44A C43A 0.3(6) . . . . ?
 C61A C42A C41A C58A -4.2(8) . . . . ?
 C61A C42A C41A C40A -155.6(5) . . . . ?
 C61A C42A C43A C44A -0.4(6) . . . . ?
 C61A C42A C43A C23A 147.2(6) . . . . ?
 C50A C30A C31A C32A 4.9(9) . . . . ?
 C50A C30A C31A C13A 155.2(6) . . . . ?
 C50A C30A C29A C11A -147.2(6) . . . . ?
 C50A C30A C29A C28A 0.6(6) . . . . ?
 C50A C49A C28A C27A 141.7(5) . . . . ?
 C50A C49A C28A C29A -0.9(6) . . . . ?
 C50A C51A C52A C32A 4.9(9) . . . . ?
 C50A C51A C52A C53A -142.3(6) . . . . ?
 C43A C42A C41A C58A 137.2(6) . . . . ?
 C43A C42A C41A C40A -14.2(8) . . . . ?
 C43A C42A C61A C60A -141.2(6) . . . . ?
 C43A C42A C61A C62A 0.6(6) . . . . ?
 C43A C23A C24A C25A 0.2(8) . . . . ?
 C43A C23A C24A C8A 150.2(5) . . . . ?
 C14A C3A C4A C17A -0.5(8) . . . . ?
 C14A C3A C4A C5A 137.3(6) . . . . ?
 C14A C3A C2A C12A 1.5(6) . . . . ?
 C14A C3A C2A C1A -141.9(5) . . . . ?
 C21A C22A C23A C43A -154.6(5) . . . . ?
 C21A C22A C23A C24A -4.3(8) . . . . ?
 C21A C22A C40A C41A 146.1(6) . . . . ?
 C21A C22A C40A C39A -0.9(7) . . . . ?
 C21A C7A C8A C9A 142.3(6) . . . . ?
 C21A C7A C8A C24A -4.9(9) . . . . ?
 C21A C7A C6A C5A -0.8(8) . . . . ?
 C21A C7A C6A C1A -141.3(6) . . . . ?
 C26A C27A C46A C47A 142.5(5) . . . . ?
 C26A C27A C46A C45A 0.5(6) . . . . ?
 C26A C27A C28A C49A -138.4(6) . . . . ?
 C26A C27A C28A C29A -0.4(8) . . . . ?
 C26A C25A C45A C44A -143.4(6) . . . . ?
 C26A C25A C45A C46A 0.9(6) . . . . ?
 C26A C25A C24A C8A -12.4(8) . . . . ?
 C26A C25A C24A C23A 138.1(6) . . . . ?
 C26A C10A C9A C8A -14.6(8) . . . . ?
 C26A C10A C9A C1A -155.5(5) . . . . ?
 C7A C21A C20A C19A -1.0(8) . . . . ?
 C7A C21A C20A C39A 142.7(6) . . . . ?
 C7A C8A C9A C10A -145.4(5) . . . . ?
 C7A C8A C9A C1A -0.1(6) . . . . ?
 C7A C8A C24A C25A 154.8(5) . . . . ?
 C7A C8A C24A C23A 3.8(8) . . . . ?
 C8A C7A C6A C5A 142.2(6) . . . . ?
 C8A C7A C6A C1A 1.7(6) . . . . ?
 C36A C56A C55A C54A 7.0(8) . . . . ?
 C36A C56A C55A C69A 156.0(5) . . . . ?
 C36A C56A C57A C58A -147.9(5) . . . . ?
 C36A C56A C57A C38A -0.5(6) . . . . ?
 C36A C35A C16A C17A 1.9(8) . . . . ?
 C36A C35A C16A C15A 142.7(5) . . . . ?
 C36A C35A C34A C33A -142.6(6) . . . . ?
 C36A C35A C34A C54A 4.1(8) . . . . ?
 C36A C37A C38A C39A 142.4(5) . . . . ?
 C36A C37A C38A C57A -0.9(6) . . . . ?
 C5A C19A C18A C17A 0.6(6) . . . . ?
 C5A C19A C18A C37A 142.8(5) . . . . ?
 C5A C19A C20A C21A 1.1(8) . . . . ?
 C5A C19A C20A C39A -138.0(6) . . . . ?
 C37A C38A C57A C58A 148.4(5) . . . . ?
 C37A C38A C57A C56A 0.9(6) . . . . ?
 C34A C33A C32A C31A -137.7(6) . . . . ?
 C34A C33A C32A C52A 12.7(8) . . . . ?
 C34A C33A C15A C16A -1.1(6) . . . . ?
 C34A C33A C15A C14A 141.6(6) . . . . ?
 C34A C35A C16A C17A -141.6(5) . . . . ?
 C34A C35A C16A C15A -0.7(6) . . . . ?
 C34A C35A C36A C56A 0.2(8) . . . . ?
 C34A C35A C36A C37A 137.9(6) . . . . ?
 C34A C54A C55A C56A -2.7(8) . . . . ?
 C34A C54A C55A C69A -150.8(5) . . . . ?
 C34A C54A C53A C67A 156.3(5) . . . . ?
 C34A C54A C53A C52A 14.0(8) . . . . ?
 C9A C10A C26A C27A 157.0(5) . . . . ?
 C9A C10A C26A C25A 13.6(7) . . . . ?
 C9A C8A C24A C25A 11.5(8) . . . . ?
 C9A C8A C24A C23A -139.6(6) . . . . ?
 C9A C1A C6A C7A -1.7(6) . . . . ?
 C9A C1A C6A C5A -142.5(6) . . . . ?
 C9A C1A C2A C3A 138.8(6) . . . . ?
 C9A C1A C2A C12A 0.2(8) . . . . ?
 C67A C66A C51A C50A 141.9(6) . . . . ?
 C67A C66A C51A C52A -1.0(6) . . . . ?
 C67A C53A C52A C32A -147.8(5) . . . . ?
 C67A C53A C52A C51A -0.1(6) . . . . ?
 C13A C12A C2A C3A -1.0(7) . . . . ?
 C13A C12A C2A C1A 142.2(6) . . . . ?
 C13A C14A C15A C33A 0.7(9) . . . . ?
 C13A C14A C15A C16A 139.1(6) . . . . ?
 C46A C47A C48A C65A -141.1(5) . . . . ?
 C46A C47A C48A C49A 0.2(8) . . . . ?
 C46A C47A C63A C62A 0.7(8) . . . . ?
 C46A C47A C63A C64A 141.7(5) . . . . ?
 C46A C27A C26A C25A 0.1(6) . . . . ?
 C46A C27A C26A C10A -147.3(5) . . . . ?
 C46A C27A C28A C49A 0.2(8) . . . . ?
 C46A C27A C28A C29A 138.2(6) . . . . ?
 C46A C45A C44A C62A -0.5(8) . . . . ?
 C46A C45A C44A C43A -138.4(6) . . . . ?
 C49A C50A C51A C66A -0.1(8) . . . . ?
 C49A C50A C51A C52A 138.5(6) . . . . ?
 C39A C38A C57A C58A 4.9(9) . . . . ?
 C39A C38A C57A C56A -142.6(6) . . . . ?
 C38A C39A C20A C19A 0.9(9) . . . . ?
 C38A C39A C20A C21A -142.1(6) . . . . ?
 C38A C39A C40A C41A -4.6(9) . . . . ?
 C38A C39A C40A C22A 142.7(6) . . . . ?
 C53A C54A C55A C56A 149.7(6) . . . . ?
 C53A C54A C55A C69A 1.6(8) . . . . ?
 C53A C54A C34A C33A -13.4(8) . . . . ?
 C53A C54A C34A C35A -156.1(5) . . . . ?
 C53A C67A C68A C70A -138.8(6) . . . . ?
 C53A C67A C68A C69A 0.3(8) . . . . ?
 C29A C30A C31A C32A -137.4(6) . . . . ?
 C29A C30A C31A C13A 12.8(8) . . . . ?
 C29A C30A C50A C49A -1.1(6) . . . . ?
 C29A C30A C50A C51A 142.2(6) . . . . ?
 C29A C11A C10A C26A 1.1(8) . . . . ?
 C29A C11A C10A C9A -150.6(6) . . . . ?
 C29A C11A C12A C13A 12.8(8) . . . . ?
 C29A C11A C12A C2A 155.5(5) . . . . ?
 C64A C65A C66A C67A 0.4(8) . . . . ?
 C64A C65A C66A C51A 137.9(6) . . . . ?
 C64A C65A C48A C47A -0.7(6) . . . . ?
 C64A C65A C48A C49A -142.1(5) . . . . ?
 C64A C63A C62A C44A -137.3(6) . . . . ?
 C64A C63A C62A C61A 0.4(8) . . . . ?
 C64A C70A C68A C69A -142.8(5) . . . . ?
 C64A C70A C68A C67A 0.6(8) . . . . ?
 C6A C7A C8A C9A -0.9(6) . . . . ?
 C6A C7A C8A C24A -148.1(5) . . . . ?
 C6A C5A C4A C17A 142.5(5) . . . . ?
 C6A C5A C4A C3A 0.4(8) . . . . ?
 C6A C1A C9A C10A 147.0(6) . . . . ?
 C6A C1A C9A C8A 1.2(6) . . . . ?
 C6A C1A C2A C3A 0.1(8) . . . . ?
 C6A C1A C2A C12A -138.6(6) . . . . ?
 C57A C58A C59A C60A 155.6(5) . . . . ?
 C57A C58A C59A C69A 12.7(8) . . . . ?
 C57A C58A C41A C42A -150.6(5) . . . . ?
 C57A C58A C41A C40A -0.2(8) . . . . ?
 C57A C56A C55A C54A -137.2(6) . . . . ?
 C57A C56A C55A C69A 11.8(8) . . . . ?
 C57A C56A C36A C35A 142.8(5) . . . . ?
 C57A C56A C36A C37A 0.0(6) . . . . ?
 C23A C22A C21A C7A 3.2(9) . . . . ?
 C23A C22A C21A C20A 147.2(6) . . . . ?
 C23A C22A C40A C41A 1.1(9) . . . . ?
 C23A C22A C40A C39A -145.9(6) . . . . ?
 C20A C19A C18A C17A -141.7(6) . . . . ?
 C20A C19A C18A C37A 0.5(8) . . . . ?
 C20A C19A C5A C6A -1.0(8) . . . . ?
 C20A C19A C5A C4A 141.2(6) . . . . ?
 C20A C21A C7A C8A -137.8(6) . . . . ?
 C20A C21A C7A C6A 0.8(9) . . . . ?
 C20A C39A C38A C37A -1.2(8) . . . . ?
 C20A C39A C38A C57A 137.8(6) . . . . ?
 C20A C39A C40A C41A -147.0(6) . . . . ?
 C20A C39A C40A C22A 0.3(7) . . . . ?
 C40A C22A C21A C7A -142.9(6) . . . . ?
 C40A C22A C21A C20A 1.1(7) . . . . ?
 C40A C22A C23A C43A -13.7(9) . . . . ?
 C40A C22A C23A C24A 136.6(6) . . . . ?
 C40A C39A C38A C37A -139.3(6) . . . . ?
 C40A C39A C38A C57A -0.3(9) . . . . ?
 C40A C39A C20A C19A 143.4(6) . . . . ?
 C40A C39A C20A C21A 0.4(7) . . . . ?
 C4A C17A C16A C35A 136.1(6) . . . . ?
 C4A C17A C16A C15A 0.0(8) . . . . ?
 C4A C17A C18A C19A -0.2(6) . . . . ?
 C4A C17A C18A C37A -142.6(5) . . . . ?
 C4A C3A C14A C13A -143.3(6) . . . . ?
 C4A C3A C14A C15A 0.7(8) . . . . ?
 C4A C3A C2A C12A 143.0(5) . . . . ?
 C4A C3A C2A C1A -0.4(8) . . . . ?
 C4A C5A C6A C7A -136.9(6) . . . . ?
 C4A C5A C6A C1A -0.7(8) . . . . ?
 C68A C70A C64A C65A -0.2(8) . . . . ?
 C68A C70A C64A C63A 137.2(6) . . . . ?
 C68A C67A C53A C54A -4.6(8) . . . . ?
 C68A C67A C53A C52A 142.5(5) . . . . ?
 C24A C25A C45A C44A 4.2(8) . . . . ?
 C24A C25A C45A C46A 148.5(5) . . . . ?
 C24A C25A C26A C27A -147.8(5) . . . . ?
 C24A C25A C26A C10A -0.1(8) . . . . ?
 C24A C8A C9A C10A 2.1(9) . . . . ?
 C24A C8A C9A C1A 147.4(5) . . . . ?
 C2A C3A C14A C13A -1.5(6) . . . . ?
 C2A C3A C14A C15A 142.5(6) . . . . ?
 C2A C3A C4A C17A -137.6(6) . . . . ?
 C2A C3A C4A C5A 0.2(8) . . . . ?
 C2A C12A C13A C31A -146.8(6) . . . . ?
 C2A C12A C13A C14A 0.0(7) . . . . ?
 C2A C1A C9A C10A 3.6(8) . . . . ?
 C2A C1A C9A C8A -142.2(5) . . . . ?
 C2A C1A C6A C7A 141.2(6) . . . . ?
 C2A C1A C6A C5A 0.5(8) . . . . ?
 C15A C33A C32A C31A 4.7(8) . . . . ?
 C15A C33A C32A C52A 155.0(5) . . . . ?
 C15A C33A C34A C35A 0.7(6) . . . . ?
 C15A C33A C34A C54A -146.5(5) . . . . ?
 C15A C14A C13A C31A 4.2(9) . . . . ?
 C15A C14A C13A C12A -143.3(6) . . . . ?
 C28A C27A C26A C25A 142.7(5) . . . . ?
 C28A C27A C26A C10A -4.6(8) . . . . ?
 C28A C27A C46A C47A -0.1(8) . . . . ?
 C28A C27A C46A C45A -142.1(5) . . . . ?
 C51A C66A C67A C53A 0.9(6) . . . . ?
 C51A C66A C67A C68A -141.9(5) . . . . ?
 C51A C50A C49A C48A 0.2(8) . . . . ?
 C51A C50A C49A C28A -141.7(6) . . . . ?
 C52A C32A C31A C30A -0.2(8) . . . . ?
 C52A C32A C31A C13A -149.5(6) . . . . ?
 C21B C41B C40B C58B 151.3(7) . . . . ?
 C21B C41B C40B C39B 8.8(10) . . . . ?
 C21B C41B C42B C43B 0.0(10) . . . . ?
 C21B C41B C42B C60B -147.3(8) . . . . ?
 C12B C2B C3B C4B 138.1(8) . . . . ?
 C12B C2B C3B C15B -4.8(11) . . . . ?
 C12B C2B C1B C5B -144.3(6) . . . . ?
 C12B C2B C1B C9B 2.3(9) . . . . ?
 C12B C11B C10B C26B 141.2(7) . . . . ?
 C12B C11B C10B C9B 6.1(14) . . . . ?
 C12B C11B C29B C30B -2.3(9) . . . . ?
 C12B C11B C29B C28B -144.3(8) . . . . ?
 C38B C37B C17B C18B -8.1(12) . . . . ?
 C38B C37B C17B C16B 140.4(7) . . . . ?
 C38B C37B C36B C35B -147.2(7) . . . . ?
 C38B C37B C36B C55B 0.1(10) . . . . ?
 C38B C39B C19B C18B -5.8(10) . . . . ?
 C38B C39B C19B C20B -153.4(6) . . . . ?
 C38B C39B C40B C58B 0.4(8) . . . . ?
 C38B C39B C40B C41B 147.1(7) . . . . ?
 C68B C56B C55B C36B -139.4(9) . . . . ?
 C68B C56B C55B C54B -4.1(10) . . . . ?
 C68B C56B C57B C38B 140.6(8) . . . . ?
 C68B C56B C57B C58B 1.1(11) . . . . ?
 C68B C69B C59B C58B -3.0(11) . . . . ?
 C68B C69B C59B C60B -147.9(8) . . . . ?
 C68B C69B C70B C61B 140.3(9) . . . . ?
 C68B C69B C70B C65B -6.9(15) . . . . ?
 C24B C23B C43B C44B 1.1(8) . . . . ?
 C24B C23B C43B C42B -149.1(7) . . . . ?
 C24B C23B C22B C21B 140.9(8) . . . . ?
 C24B C23B C22B C7B -3.5(12) . . . . ?
 C14B C15B C16B C35B -1.5(12) . . . . ?
 C14B C15B C16B C17B 142.8(6) . . . . ?
 C14B C15B C3B C4B -139.1(7) . . . . ?
 C14B C15B C3B C2B 0.7(9) . . . . ?
 C14B C33B C34B C35B -6.7(13) . . . . ?
 C14B C33B C34B C53B -148.6(7) . . . . ?
 C7B C6B C20B C21B -2.7(8) . . . . ?
 C7B C6B C20B C19B -149.3(6) . . . . ?
 C7B C6B C5B C4B 137.9(8) . . . . ?
 C7B C6B C5B C1B 2.3(11) . . . . ?
 C7B C8B C9B C1B 12.1(14) . . . . ?
 C7B C8B C9B C10B -133.4(11) . . . . ?
 C7B C8B C25B C24B 0.9(10) . . . . ?
 C7B C8B C25B C26B 143.5(8) . . . . ?
 C58B C59B C60B C61B -142.5(9) . . . . ?
 C58B C59B C60B C42B 3.7(14) . . . . ?
 C37B C38B C39B C19B 4.6(9) . . . . ?
 C37B C38B C39B C40B -142.4(6) . . . . ?
 C37B C38B C57B C58B 139.6(7) . . . . ?
 C37B C38B C57B C56B -2.5(12) . . . . ?
 C37B C17B C16B C35B 2.4(9) . . . . ?
 C37B C17B C16B C15B -151.7(6) . . . . ?
 C35B C34B C53B C52B -143.5(8) . . . . ?
 C35B C34B C53B C54B -0.4(13) . . . . ?
 C32B C31B C49B C48B -148.8(6) . . . . ?
 C32B C31B C49B C50B -0.5(9) . . . . ?
 C32B C31B C30B C13B 8.2(9) . . . . ?
 C32B C31B C30B C29B 148.0(9) . . . . ?
 C32B C52B C51B C66B 140.0(7) . . . . ?
 C32B C52B C51B C50B 0.0(10) . . . . ?
 C32B C52B C53B C54B -143.4(8) . . . . ?
 C32B C52B C53B C34B -1.9(8) . . . . ?
 C32B C33B C34B C35B 140.5(9) . . . . ?
 C32B C33B C34B C53B -1.5(8) . . . . ?
 C31B C32B C52B C51B 6.7(10) . . . . ?
 C31B C32B C52B C53B 149.7(6) . . . . ?
 C31B C32B C33B C14B 0.5(10) . . . . ?
 C31B C32B C33B C34B -148.2(7) . . . . ?
 C31B C49B C50B C51B 7.2(10) . . . . ?
 C31B C49B C50B C64B -136.0(8) . . . . ?
 C31B C30B C13B C12B 148.7(7) . . . . ?
 C31B C30B C13B C14B 2.1(11) . . . . ?
 C31B C30B C29B C11B -141.3(9) . . . . ?
 C31B C30B C29B C28B 2.0(14) . . . . ?
 C56B C68B C69B C59B 9.9(12) . . . . ?
 C56B C68B C69B C70B -126.7(11) . . . . ?
 C56B C68B C67B C66B 144.2(7) . . . . ?
 C56B C68B C67B C54B -1.3(9) . . . . ?
 C56B C55B C36B C37B -4.2(12) . . . . ?
 C56B C55B C36B C35B 132.4(11) . . . . ?
 C56B C55B C54B C53B -138.0(10) . . . . ?
 C56B C55B C54B C67B 3.2(11) . . . . ?
 C52B C32B C31B C49B -6.3(9) . . . . ?
 C52B C32B C31B C30B -154.7(6) . . . . ?
 C52B C32B C33B C14B 149.1(6) . . . . ?
 C52B C32B C33B C34B 0.4(8) . . . . ?
 C18B C19B C20B C21B -138.6(6) . . . . ?
 C18B C19B C20B C6B 6.0(9) . . . . ?
 C18B C4B C3B C15B -4.8(10) . . . . ?
 C18B C4B C3B C2B -147.0(7) . . . . ?
 C18B C4B C5B C6B 6.2(11) . . . . ?
 C18B C4B C5B C1B 145.2(7) . . . . ?
 C18B C17B C16B C35B 151.5(8) . . . . ?
 C18B C17B C16B C15B -2.6(10) . . . . ?
 C39B C38B C37B C17B 2.3(10) . . . . ?
 C39B C38B C37B C36B 141.2(6) . . . . ?
 C39B C38B C57B C58B -2.0(8) . . . . ?
 C39B C38B C57B C56B -144.1(8) . . . . ?
 C39B C19B C20B C21B 11.0(9) . . . . ?
 C39B C19B C20B C6B 155.6(7) . . . . ?
 C19B C18B C4B C3B 141.8(7) . . . . ?
 C19B C18B C4B C5B -4.0(10) . . . . ?
 C19B C18B C17B C37B 6.2(10) . . . . ?
 C19B C18B C17B C16B -138.8(7) . . . . ?
 C19B C39B C40B C58B -144.7(7) . . . . ?
 C19B C39B C40B C41B 2.0(10) . . . . ?
 C23B C24B C45B C46B 141.1(7) . . . . ?
 C23B C24B C45B C44B -0.8(7) . . . . ?
 C23B C24B C25B C8B 2.4(10) . . . . ?
 C23B C24B C25B C26B -137.2(8) . . . . ?
 C23B C43B C44B C45B -1.5(8) . . . . ?
 C23B C43B C44B C62B -152.5(7) . . . . ?
 C23B C43B C42B C41B 5.8(11) . . . . ?
 C23B C43B C42B C60B 155.3(7) . . . . ?
 C48B C49B C50B C51B 155.3(6) . . . . ?
 C48B C49B C50B C64B 12.1(11) . . . . ?
 C48B C47B C46B C27B 1.2(8) . . . . ?
 C48B C47B C46B C45B 146.4(6) . . . . ?
 C48B C28B C29B C30B -3.8(14) . . . . ?
 C48B C28B C29B C11B 138.3(9) . . . . ?
 C63B C47B C46B C27B -145.6(8) . . . . ?
 C63B C47B C46B C45B -0.3(10) . . . . ?
 C65B C66B C51B C52B -141.6(7) . . . . ?
 C65B C66B C51B C50B -0.2(8) . . . . ?
 C65B C66B C67B C68B -2.7(9) . . . . ?
 C65B C66B C67B C54B 135.8(10) . . . . ?
 C4B C18B C19B C39B -150.6(6) . . . . ?
 C4B C18B C19B C20B -2.2(8) . . . . ?
 C4B C18B C17B C37B 155.4(7) . . . . ?
 C4B C18B C17B C16B 10.4(11) . . . . ?
 C4B C5B C1B C2B 0.9(8) . . . . ?
 C4B C5B C1B C9B -138.9(9) . . . . ?
 C27B C46B C45B C24B 1.3(11) . . . . ?
 C27B C46B C45B C44B 137.0(8) . . . . ?
 C27B C26B C10B C11B -5.2(12) . . . . ?
 C27B C26B C10B C9B 139.4(10) . . . . ?
 C27B C26B C25B C24B 1.6(12) . . . . ?
 C27B C26B C25B C8B -140.0(9) . . . . ?
 C27B C28B C29B C30B -142.6(8) . . . . ?
 C27B C28B C29B C11B -0.4(12) . . . . ?
 C66B C65B C64B C63B 148.1(7) . . . . ?
 C66B C65B C64B C50B 2.7(8) . . . . ?
 C66B C65B C70B C61B -134.5(11) . . . . ?
 C66B C65B C70B C69B 7.2(15) . . . . ?
 C6B C7B C8B C9B -10.2(13) . . . . ?
 C6B C7B C8B C25B -140.1(7) . . . . ?
 C6B C7B C22B C21B -4.5(8) . . . . ?
 C6B C7B C22B C23B 143.8(7) . . . . ?
 C6B C5B C1B C2B 139.7(8) . . . . ?
 C6B C5B C1B C9B -0.1(13) . . . . ?
 C49B C31B C30B C13B -141.3(6) . . . . ?
 C49B C31B C30B C29B -1.4(12) . . . . ?
 C49B C48B C47B C63B 0.7(9) . . . . ?
 C49B C48B C47B C46B -148.1(6) . . . . ?
 C49B C48B C28B C27B 147.8(7) . . . . ?
 C49B C48B C28B C29B 5.2(13) . . . . ?
 C49B C50B C51B C52B -6.9(10) . . . . ?
 C49B C50B C51B C66B -148.1(7) . . . . ?
 C49B C50B C64B C63B -0.9(12) . . . . ?
 C49B C50B C64B C65B 145.3(8) . . . . ?
 C20B C21B C41B C40B -9.5(10) . . . . ?
 C20B C21B C41B C42B 138.9(7) . . . . ?
 C20B C21B C22B C7B 3.0(8) . . . . ?
 C20B C21B C22B C23B -143.9(7) . . . . ?
 C20B C6B C5B C4B -1.9(12) . . . . ?
 C20B C6B C5B C1B -137.5(9) . . . . ?
 C8B C7B C6B C20B 149.8(7) . . . . ?
 C8B C7B C6B C5B 2.1(11) . . . . ?
 C8B C7B C22B C21B -140.1(8) . . . . ?
 C8B C7B C22B C23B 8.1(13) . . . . ?
 C55B C56B C57B C38B -1.8(13) . . . . ?
 C55B C56B C57B C58B -141.3(9) . . . . ?
 C55B C54B C53B C52B 134.7(10) . . . . ?
 C55B C54B C53B C34B -1.1(14) . . . . ?
 C55B C54B C67B C68B -0.8(10) . . . . ?
 C55B C54B C67B C66B -140.3(8) . . . . ?
 C15B C14B C33B C32B -140.3(6) . . . . ?
 C15B C14B C33B C34B 4.6(9) . . . . ?
 C15B C14B C13B C12B -6.7(11) . . . . ?
 C15B C14B C13B C30B 135.7(8) . . . . ?
 C47B C48B C49B C31B 138.6(6) . . . . ?
 C47B C48B C49B C50B -11.2(9) . . . . ?
 C47B C48B C28B C27B 3.5(8) . . . . ?
 C47B C48B C28B C29B -139.1(10) . . . . ?
 C47B C63B C64B C65B -152.5(7) . . . . ?
 C47B C63B C64B C50B -10.4(10) . . . . ?
 C47B C63B C62B C61B 153.8(7) . . . . ?
 C47B C63B C62B C44B 0.4(10) . . . . ?
 C47B C46B C45B C24B -140.5(7) . . . . ?
 C47B C46B C45B C44B -4.7(9) . . . . ?
 C17B C37B C36B C35B -1.7(8) . . . . ?
 C17B C37B C36B C55B 145.6(7) . . . . ?
 C17B C18B C19B C39B 0.6(9) . . . . ?
 C17B C18B C19B C20B 149.0(7) . . . . ?
 C17B C18B C4B C3B -6.8(10) . . . . ?
 C17B C18B C4B C5B -152.7(7) . . . . ?
 C57B C38B C37B C17B -135.9(8) . . . . ?
 C57B C38B C37B C36B 3.0(10) . . . . ?
 C57B C38B C39B C19B 148.0(6) . . . . ?
 C57B C38B C39B C40B 1.0(8) . . . . ?
 C57B C58B C40B C39B -1.5(7) . . . . ?
 C57B C58B C40B C41B -145.9(7) . . . . ?
 C57B C58B C59B C69B -3.9(11) . . . . ?
 C57B C58B C59B C60B 135.1(10) . . . . ?
 C57B C56B C55B C36B 5.1(14) . . . . ?
 C57B C56B C55B C54B 140.5(9) . . . . ?
 C41B C21B C20B C19B -0.9(9) . . . . ?
 C41B C21B C20B C6B -148.1(7) . . . . ?
 C41B C21B C22B C7B 151.2(6) . . . . ?
 C41B C21B C22B C23B 4.3(11) . . . . ?
 C41B C42B C60B C61B 139.3(7) . . . . ?
 C41B C42B C60B C59B -6.2(13) . . . . ?
 C43B C23B C22B C21B 1.5(11) . . . . ?
 C43B C23B C22B C7B -142.9(8) . . . . ?
 C43B C44B C45B C24B 1.5(8) . . . . ?
 C43B C44B C45B C46B -139.9(7) . . . . ?
 C43B C44B C62B C61B -8.4(12) . . . . ?
 C43B C44B C62B C63B 141.7(7) . . . . ?
 C43B C42B C60B C61B -10.0(9) . . . . ?
 C43B C42B C60B C59B -155.5(8) . . . . ?
 C2B C12B C11B C10B -3.3(11) . . . . ?
 C2B C12B C11B C29B 143.8(7) . . . . ?
 C2B C12B C13B C14B 2.8(11) . . . . ?
 C2B C12B C13B C30B -144.3(7) . . . . ?
 C2B C1B C9B C8B -143.7(7) . . . . ?
 C2B C1B C9B C10B -0.3(11) . . . . ?
 C16B C35B C36B C37B 3.5(10) . . . . ?
 C16B C35B C36B C55B -138.4(10) . . . . ?
 C16B C35B C34B C33B 3.8(13) . . . . ?
 C16B C35B C34B C53B 141.7(8) . . . . ?
 C16B C15B C3B C4B 13.2(11) . . . . ?
 C16B C15B C3B C2B 153.0(7) . . . . ?
 C46B C27B C26B C10B -136.1(9) . . . . ?
 C46B C27B C26B C25B -3.5(14) . . . . ?
 C46B C27B C28B C48B -2.6(8) . . . . ?
 C46B C27B C28B C29B 144.5(9) . . . . ?
 C3B C4B C5B C6B -141.6(7) . . . . ?
 C3B C4B C5B C1B -2.6(8) . . . . ?
 C3B C15B C16B C35B -153.7(9) . . . . ?
 C3B C15B C16B C17B -9.5(10) . . . . ?
 C3B C2B C1B C5B 1.1(7) . . . . ?
 C3B C2B C1B C9B 147.8(7) . . . . ?
 C69B C68B C56B C55B 137.5(10) . . . . ?
 C69B C68B C56B C57B -9.2(13) . . . . ?
 C69B C68B C67B C66B 2.7(10) . . . . ?
 C69B C68B C67B C54B -142.8(9) . . . . ?
 C69B C59B C60B C61B 1.2(10) . . . . ?
 C69B C59B C60B C42B 147.4(8) . . . . ?
 C22B C21B C20B C19B 147.4(6) . . . . ?
 C22B C21B C20B C6B 0.2(8) . . . . ?
 C22B C21B C41B C40B -153.6(7) . . . . ?
 C22B C21B C41B C42B -5.2(9) . . . . ?
 C22B C7B C6B C20B 4.4(8) . . . . ?
 C22B C7B C6B C5B -143.3(8) . . . . ?
 C22B C7B C8B C9B 123.7(12) . . . . ?
 C22B C7B C8B C25B -6.3(12) . . . . ?
 C22B C23B C43B C44B 143.5(7) . . . . ?
 C22B C23B C43B C42B -6.7(11) . . . . ?
 C33B C14B C15B C16B -1.1(8) . . . . ?
 C33B C14B C15B C3B 154.1(7) . . . . ?
 C33B C14B C13B C12B -153.2(7) . . . . ?
 C33B C14B C13B C30B -10.8(11) . . . . ?
 C33B C32B C31B C49B 139.0(6) . . . . ?
 C33B C32B C31B C30B -9.5(10) . . . . ?
 C33B C32B C52B C51B -142.0(7) . . . . ?
 C33B C32B C52B C53B 1.1(8) . . . . ?
 C33B C34B C53B C52B 2.1(8) . . . . ?
 C33B C34B C53B C54B 145.1(9) . . . . ?
 C40B C58B C57B C38B 2.2(7) . . . . ?
 C40B C58B C57B C56B 145.3(7) . . . . ?
 C40B C58B C59B C69B -137.5(8) . . . . ?
 C40B C58B C59B C60B 1.5(13) . . . . ?
 C40B C39B C19B C18B 135.7(7) . . . . ?
 C40B C39B C19B C20B -11.9(10) . . . . ?
 C40B C41B C42B C43B 150.6(7) . . . . ?
 C40B C41B C42B C60B 3.3(10) . . . . ?
 C36B C37B C17B C18B -148.8(7) . . . . ?
 C36B C37B C17B C16B -0.3(8) . . . . ?
 C36B C35B C16B C15B 142.9(9) . . . . ?
 C36B C35B C16B C17B -3.8(10) . . . . ?
 C36B C35B C34B C33B -137.7(9) . . . . ?
 C36B C35B C34B C53B 0.3(13) . . . . ?
 C36B C55B C54B C53B 2.6(13) . . . . ?
 C36B C55B C54B C67B 143.7(8) . . . . ?
 C44B C43B C42B C41B -135.4(8) . . . . ?
 C44B C43B C42B C60B 14.1(11) . . . . ?
 C45B C24B C23B C43B -0.2(8) . . . . ?
 C45B C24B C23B C22B -141.8(8) . . . . ?
 C45B C24B C25B C8B 141.2(7) . . . . ?
 C45B C24B C25B C26B 1.6(9) . . . . ?
 C45B C44B C62B C61B -155.5(7) . . . . ?
 C45B C44B C62B C63B -5.4(11) . . . . ?
 C42B C41B C40B C58B 1.8(10) . . . . ?
 C42B C41B C40B C39B -140.7(7) . . . . ?
 C42B C43B C44B C45B 145.4(8) . . . . ?
 C42B C43B C44B C62B -5.6(12) . . . . ?
 C26B C27B C46B C47B 144.8(9) . . . . ?
 C26B C27B C46B C45B 2.1(13) . . . . ?
 C26B C27B C28B C48B -147.1(9) . . . . ?
 C26B C27B C28B C29B 0.0(13) . . . . ?
 C26B C10B C9B C8B 0.4(10) . . . . ?
 C26B C10B C9B C1B -141.2(8) . . . . ?
 C51B C52B C53B C54B 1.8(11) . . . . ?
 C51B C52B C53B C34B 143.2(7) . . . . ?
 C51B C66B C67B C68B -140.3(7) . . . . ?
 C51B C66B C67B C54B -1.8(12) . . . . ?
 C51B C50B C64B C63B -148.9(7) . . . . ?
 C51B C50B C64B C65B -2.7(8) . . . . ?
 C30B C31B C49B C48B 2.3(8) . . . . ?
 C30B C31B C49B C50B 150.6(7) . . . . ?
 C11B C12B C2B C3B -136.1(8) . . . . ?
 C11B C12B C2B C1B -0.6(9) . . . . ?
 C11B C12B C13B C14B 145.8(8) . . . . ?
 C11B C12B C13B C30B -1.4(9) . . . . ?
 C11B C10B C9B C8B 137.4(10) . . . . ?
 C11B C10B C9B C1B -4.3(14) . . . . ?
 C64B C63B C47B C48B 10.3(10) . . . . ?
 C64B C63B C47B C46B 151.8(7) . . . . ?
 C64B C63B C62B C61B 4.7(10) . . . . ?
 C64B C63B C62B C44B -148.7(8) . . . . ?
 C64B C65B C66B C51B -1.4(7) . . . . ?
 C64B C65B C66B C67B -142.9(7) . . . . ?
 C64B C65B C70B C61B 2.5(14) . . . . ?
 C64B C65B C70B C69B 144.2(8) . . . . ?
 C64B C50B C51B C52B 143.2(7) . . . . ?
 C64B C50B C51B C66B 2.0(8) . . . . ?
 C5B C4B C3B C15B 145.7(7) . . . . ?
 C5B C4B C3B C2B 3.5(9) . . . . ?
 C5B C6B C20B C21B 142.1(8) . . . . ?
 C5B C6B C20B C19B -4.5(12) . . . . ?
 C5B C1B C9B C8B -6.1(13) . . . . ?
 C5B C1B C9B C10B 137.3(10) . . . . ?
 C54B C55B C36B C37B -139.6(8) . . . . ?
 C54B C55B C36B C35B -3.0(13) . . . . ?
 C1B C2B C3B C4B -2.6(7) . . . . ?
 C1B C2B C3B C15B -145.5(7) . . . . ?
 C28B C48B C49B C31B -4.0(10) . . . . ?
 C28B C48B C49B C50B -153.9(7) . . . . ?
 C28B C48B C47B C63B 145.7(7) . . . . ?
 C28B C48B C47B C46B -3.1(8) . . . . ?
 C28B C27B C46B C47B 0.8(9) . . . . ?
 C28B C27B C46B C45B -141.8(7) . . . . ?
 C28B C27B C26B C10B 2.8(13) . . . . ?
 C28B C27B C26B C25B 135.4(9) . . . . ?
 C62B C61B C60B C42B -1.2(10) . . . . ?
 C62B C61B C60B C59B 146.0(8) . . . . ?
 C62B C61B C70B C65B -1.3(15) . . . . ?
 C62B C61B C70B C69B -143.1(8) . . . . ?
 C62B C63B C47B C48B -138.9(7) . . . . ?
 C62B C63B C47B C46B 2.6(10) . . . . ?
 C62B C63B C64B C65B -3.8(11) . . . . ?
 C62B C63B C64B C50B 138.4(7) . . . . ?
 C62B C44B C45B C24B 149.6(7) . . . . ?
 C62B C44B C45B C46B 8.2(11) . . . . ?
 C10B C26B C25B C24B 141.7(7) . . . . ?
 C10B C26B C25B C8B 0.0(8) . . . . ?
 C10B C11B C29B C30B 139.1(10) . . . . ?
 C10B C11B C29B C28B -2.8(15) . . . . ?
 C13B C12B C2B C3B 3.2(11) . . . . ?
 C13B C12B C2B C1B 138.7(7) . . . . ?
 C13B C12B C11B C10B -145.0(8) . . . . ?
 C13B C12B C11B C29B 2.1(8) . . . . ?
 C13B C14B C15B C16B -150.4(7) . . . . ?
 C13B C14B C15B C3B 4.8(10) . . . . ?
 C13B C14B C33B C32B 9.5(10) . . . . ?
 C13B C14B C33B C34B 154.4(8) . . . . ?
 C13B C30B C29B C11B 1.6(10) . . . . ?
 C13B C30B C29B C28B 144.8(8) . . . . ?
 C34B C35B C16B C15B 0.3(14) . . . . ?
 C34B C35B C16B C17B -146.4(8) . . . . ?
 C34B C35B C36B C37B 143.6(9) . . . . ?
 C34B C35B C36B C55B 1.7(15) . . . . ?
 C53B C52B C51B C66B -0.3(9) . . . . ?
 C53B C52B C51B C50B -140.3(7) . . . . ?
 C53B C54B C67B C68B 142.6(8) . . . . ?
 C53B C54B C67B C66B 3.1(14) . . . . ?
 C59B C58B C57B C38B -138.4(8) . . . . ?
 C59B C58B C57B C56B 4.8(11) . . . . ?
 C59B C58B C40B C39B 139.9(8) . . . . ?
 C59B C58B C40B C41B -4.5(11) . . . . ?
 C59B C69B C70B C61B 1.0(9) . . . . ?
 C59B C69B C70B C65B -146.3(8) . . . . ?
 C9B C8B C25B C24B -142.4(7) . . . . ?
 C9B C8B C25B C26B 0.2(9) . . . . ?
 C60B C61B C62B C63B -139.8(6) . . . . ?
 C60B C61B C62B C44B 11.1(11) . . . . ?
 C60B C61B C70B C65B 141.5(10) . . . . ?
 C60B C61B C70B C69B -0.3(9) . . . . ?
 C70B C61B C62B C63B -2.5(11) . . . . ?
 C70B C61B C62B C44B 148.4(9) . . . . ?
 C70B C61B C60B C42B -147.8(7) . . . . ?
 C70B C61B C60B C59B -0.6(9) . . . . ?
 C70B C65B C66B C51B 138.8(11) . . . . ?
 C70B C65B C66B C67B -2.8(14) . . . . ?
 C70B C65B C64B C63B 0.3(12) . . . . ?
 C70B C65B C64B C50B -145.2(9) . . . . ?
 C70B C69B C59B C58B 143.5(8) . . . . ?
 C70B C69B C59B C60B -1.3(9) . . . . ?
 C67B C68B C56B C55B 3.3(9) . . . . ?
 C67B C68B C56B C57B -143.4(8) . . . . ?
 C67B C68B C69B C59B 138.8(7) . . . . ?
 C67B C68B C69B C70B 2.2(13) . . . . ?
 C67B C66B C51B C52B 0.2(10) . . . . ?
 C67B C66B C51B C50B 141.6(7) . . . . ?
 C67B C54B C53B C52B -3.1(13) . . . . ?
 C67B C54B C53B C34B -139.0(9) . . . . ?
 C29B C30B C13B C12B -0.1(9) . . . . ?
 C29B C30B C13B C14B -146.7(8) . . . . ?
 C29B C11B C10B C26B 5.3(13) . . . . ?
 C29B C11B C10B C9B -129.8(11) . . . . ?
 C25B C24B C23B C43B 140.6(7) . . . . ?
 C25B C24B C23B C22B -1.0(12) . . . . ?
 C25B C24B C45B C46B -2.9(9) . . . . ?
 C25B C24B C45B C44B -144.7(6) . . . . ?
 C25B C8B C9B C1B 145.1(7) . . . . ?
 C25B C8B C9B C10B -0.4(10) . . . . ?
 C25B C26B C10B C11B -144.9(8) . . . . ?
 C25B C26B C10B C9B -0.3(9) . . . . ?
 Cl1S C3S C4S C3S 178.2(5) . . . 4_546 ?
 C7S C8S Cl18 C5S -4.1(11) . . . 7_657 ?
 C7S C8S Cl18 C6S -0.5(13) . . . 7_657 ?
 C7S C5S C6S C7S 37(9) 7_657 . . . ?
 C7S C5S C6S Cl18 179.7(11) . . . 7_657 ?
 C7S C5S C6S Cl18 -143(9) 7_657 . . 7_657 ?
 C7S C5S C6S C2S -143(9) 7_657 . . 7_657 ?
 C7S C5S C6S C2S 179.7(11) . . . 7_657 ?
 C0AA C3S C4S C3S -0.7(5) . . . 4_546 ?
 C3S C0AA C1S C0AA -0.7(5) . . . 4_546 ?
 C1S C0AA C3S Cl1S -177.1(5) . . . . ?
 C1S C0AA C3S C4S 1.5(10) . . . . ?
 C8S C7S C5S C7S 3.7(13) . . . 7_657 ?
 C8S C7S C5S C8S 12(4) . . . 7_657 ?
 C8S C7S C5S Cl18 176.2(10) . . . 7_657 ?
 C8S C7S C5S C2S 176.2(10) . . . 7_657 ?
 C8S C7S C5S C5S 3.7(13) . . . 7_657 ?
 C8S C7S C5S C6S 175.9(16) . . . . ?
 C8S C7S C6S Cl18 -19(9) . . . 7_657 ?
 C8S C7S C6S C2S -19(9) . . . 7_657 ?
 C8S C7S C6S C5S -19(7) . . . . ?
 C8S C5S C6S C7S 171(2) 7_657 . . . ?
 C8S C5S C6S Cl18 -9(3) 7_657 . . 7_657 ?
 C8S C5S C6S C2S -9(3) 7_657 . . 7_657 ?
 Cl18 C5S C6S C7S -179.7(11) 7_657 . . . ?
 Cl18 C5S C6S C2S 0.000(9) 7_657 . . 7_657 ?
 C2S C5S C6S C7S -179.7(11) 7_657 . . . ?
 C2S C5S C6S Cl18 0.000(9) 7_657 . . 7_657 ?
 C5S C7S C8S Cl18 -0.7(17) . . . . ?
 C5S C7S C8S Cl18 3.5(9) 7_657 . . . ?
 C5S C7S C8S C5S -4.2(15) . . . 7_657 ?
 C5S C7S C5S C7S 0.003(2) 7_657 . . 7_657 ?
 C5S C7S C5S C8S 8(3) 7_657 . . 7_657 ?
 C5S C7S C5S Cl18 172.5(17) 7_657 . . 7_657 ?
 C5S C7S C5S C2S 172.5(17) 7_657 . . 7_657 ?
 C5S C7S C5S C6S 172.2(19) 7_657 . . . ?
 C5S C7S C6S Cl18 -9(4) 7_657 . . 7_657 ?
 C5S C7S C6S Cl18 -1(2) . . . 7_657 ?
 C5S C7S C6S C2S -1(2) . . . 7_657 ?
 C5S C7S C6S C2S -9(4) 7_657 . . 7_657 ?
 C5S C7S C6S C5S -8.0(19) 7_657 . . . ?
 C5S C8S Cl18 C6S 3.6(10) 7_657 . . 7_657 ?
 C5S C5S C6S C7S 8(2) 7_657 . . . ?
 C5S C5S C6S Cl18 -172.0(18) 7_657 . . 7_657 ?
 C5S C5S C6S C2S -172.0(18) 7_657 . . 7_657 ?
 C6S C7S C8S Cl18 15(7) . . . . ?
 C6S C7S C8S C5S 12(7) . . . 7_657 ?
 C6S C7S C5S C7S -172.2(19) . . . 7_657 ?
 C6S C7S C5S C8S -164(4) . . . 7_657 ?
 C6S C7S C5S Cl18 0.3(13) . . . 7_657 ?
 C6S C7S C5S C2S 0.3(13) . . . 7_657 ?
 C6S C7S C5S C5S -172.2(19) . . . 7_657 ?

_olex2_submission_special_instructions 'No special instructions were received'



#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF5_C70
_audit_creation_date              2014-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_shelxl_version_number            2014-3
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF5C70
_chemical_formula_moiety          'C26 H16 N4 S8, C70'
_chemical_formula_sum             'C96 H16 N4 S8'
_chemical_formula_weight          1481.61
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    13.3996(6)
_cell_length_b                    14.3549(7)
_cell_length_c                    15.9348(8)
_cell_angle_alpha                 71.206(4)
_cell_angle_beta                  87.261(4)
_cell_angle_gamma                 77.386(4)
_cell_volume                      2830.8(2)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9732
_cell_measurement_temperature     110(14)
_cell_measurement_theta_max       70.6890
_cell_measurement_theta_min       4.5170
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     3.469
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.56378
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.738
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1496
_exptl_crystal_size_max           0.11
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.05
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0634
_diffrn_reflns_av_unetI/netI      0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_number             31669
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.500
_diffrn_reflns_theta_max          70.062
_diffrn_reflns_theta_min          3.330
_diffrn_ambient_temperature       110(14)
_diffrn_detector_area_resol_mean  16.0733
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00  -46.00   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   16.20   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00   70.80   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00  -34.40   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00  -34.00   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega -113.00  -71.00   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega  -85.00  -56.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  120.0000 24

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   18.60   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000    0.0000  120.0000 23

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  126.80   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega   53.00  125.00   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000    5.0000   31.5563 60

#__ type_ start__ end____ width___ exp.time_
 11 omega  -11.00   80.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   34.00   62.80   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -140.0000  -27.0000 24

#__ type_ start__ end____ width___ exp.time_
 13 omega  -18.00   54.00   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000    5.0000   31.5563 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   24.00   88.80   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 15 omega   -1.00   41.00   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
 16 omega   25.00  116.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   63.00  105.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   69.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -50.0000 -180.0000 24

#__ type_ start__ end____ width___ exp.time_
 19 omega   98.00  143.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00   72.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
 21 omega   54.00   90.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  115.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 23 omega   52.00   79.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
 24 omega   76.00  112.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 25 omega   61.00   89.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000 -180.0000 24

#__ type_ start__ end____ width___ exp.time_
 26 omega   47.00   95.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 27 omega  108.00  138.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   49.00   86.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega   97.00  125.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   30.0000 24

#__ type_ start__ end____ width___ exp.time_
 30 omega   87.00  171.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 31 omega  118.00  148.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   92.00  120.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
 33 omega   38.00   68.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 34 omega   65.00   95.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega  105.00  153.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 36 omega   37.00   92.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 37 omega   53.00  115.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 38 omega   91.00  116.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 21

#__ type_ start__ end____ width___ exp.time_
 39 omega   39.00   79.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 40 omega  101.00  173.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 41 omega   61.00   89.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -180.0000 24

#__ type_ start__ end____ width___ exp.time_
 42 omega   40.00   76.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 43 omega   89.00  115.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 22

#__ type_ start__ end____ width___ exp.time_
 44 omega  152.00  178.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000 -120.0000 22

#__ type_ start__ end____ width___ exp.time_
 45 omega  102.00  128.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000  -30.0000 22

#__ type_ start__ end____ width___ exp.time_
 46 omega   39.00   85.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 47 omega   43.00   92.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 48 omega   38.00   93.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 49 omega   94.00  142.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 50 omega  103.00  177.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
 51 omega   57.00  115.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 52 omega   99.00  124.20   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -130.0000  145.0000 21

#__ type_ start__ end____ width___ exp.time_
 53 omega   64.00   92.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
 54 omega   43.00  118.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 55 omega   59.00   86.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   90.0000 23

#__ type_ start__ end____ width___ exp.time_
 56 omega  101.00  127.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000   30.0000 22

#__ type_ start__ end____ width___ exp.time_
 57 omega  150.00  178.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   38.0000   30.0000 24

#__ type_ start__ end____ width___ exp.time_
 58 omega   43.00   79.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 59 omega   52.00   79.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000 -180.0000 23

#__ type_ start__ end____ width___ exp.time_
 60 omega  121.00  157.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 61 omega   49.00   76.60   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  150.0000 23

#__ type_ start__ end____ width___ exp.time_
 62 omega  124.00  172.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -12.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 63 omega   75.00  123.00   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 64 omega   44.00   90.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -35.0000 -154.5865 39

#__ type_ start__ end____ width___ exp.time_
 65 omega   85.00  113.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 24

#__ type_ start__ end____ width___ exp.time_
 66 omega  145.00  171.40   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   12.0000  -90.0000 22

#__ type_ start__ end____ width___ exp.time_
 67 omega   91.00  125.80   1.2000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -84.0000  163.0526 29
;
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_UB_11       0.0059831000
_diffrn_orient_matrix_UB_12       -0.0364897000
_diffrn_orient_matrix_UB_13       0.1021118000
_diffrn_orient_matrix_UB_21       -0.1008578000
_diffrn_orient_matrix_UB_22       -0.0357426000
_diffrn_orient_matrix_UB_23       0.0029184000
_diffrn_orient_matrix_UB_31       0.0606666000
_diffrn_orient_matrix_UB_32       -0.1042261000
_diffrn_orient_matrix_UB_33       -0.0003692000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 8862
_reflns_number_total              10738
_reflns_odcompleteness_completeness 93.26
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      74.33
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          1.239
_refine_diff_density_min          -0.964
_refine_diff_density_rms          0.184
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.149
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      973
_refine_ls_number_reflns          10738
_refine_ls_number_restraints      696
_refine_ls_R_factor_all           0.0924
_refine_ls_R_factor_gt            0.0838
_refine_ls_restrained_S_all       1.120
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+82.8498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2240
_refine_ls_wR_factor_ref          0.2293
_refine_special_details
;
 ?
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N11, C24}
{N16, C20}
{N1, C26}
{N3, C30}
{N4, C18}
{N2, C14}
{N10, C12}
{N6, C8}
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(S7) \\sim
Ueq, Uanis(S8) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S6)
\\sim Ueq, Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S4) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(S5) \\sim Ueq, Uanis(N16)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C69S) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C27) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C64S) \\sim Ueq, Uanis(C65S) \\sim Ueq, Uanis(C63S)
\\sim Ueq, Uanis(C68S) \\sim Ueq, Uanis(C50S) \\sim Ueq, Uanis(C20S) \\sim Ueq,
Uanis(C36S) \\sim Ueq, Uanis(C27S) \\sim Ueq, Uanis(C19S) \\sim Ueq,
Uanis(C51S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C62S) \\sim Ueq, Uanis(C67S)
\\sim Ueq, Uanis(C17S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C9S) \\sim Ueq,
Uanis(C26S) \\sim Ueq, Uanis(C54S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C39S)
\\sim Ueq, Uanis(C32S) \\sim Ueq, Uanis(C21S) \\sim Ueq, Uanis(C58S) \\sim Ueq,
Uanis(C47S) \\sim Ueq, Uanis(C41S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(C18S)
\\sim Ueq, Uanis(C59S) \\sim Ueq, Uanis(C22S) \\sim Ueq, Uanis(C48S) \\sim Ueq,
Uanis(C53S) \\sim Ueq, Uanis(C40S) \\sim Ueq, Uanis(C28S) \\sim Ueq,
Uanis(C56S) \\sim Ueq, Uanis(C57S) \\sim Ueq, Uanis(C11S) \\sim Ueq,
Uanis(C16S) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C49S) \\sim Ueq, Uanis(C6S)
\\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C25S) \\sim Ueq, Uanis(C2S) \\sim Ueq,
Uanis(C66S) \\sim Ueq, Uanis(C46S) \\sim Ueq, Uanis(C13S) \\sim Ueq,
Uanis(C23S) \\sim Ueq, Uanis(C45S) \\sim Ueq, Uanis(C14S) \\sim Ueq,
Uanis(C52S) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C42S)
\\sim Ueq, Uanis(C55S) \\sim Ueq, Uanis(C34S) \\sim Ueq, Uanis(C35S) \\sim Ueq,
Uanis(C24S) \\sim Ueq, Uanis(C38S) \\sim Ueq, Uanis(C10S) \\sim Ueq,
Uanis(C29S) \\sim Ueq, Uanis(C37S) \\sim Ueq, Uanis(C70S) \\sim Ueq,
Uanis(C44S) \\sim Ueq, Uanis(C30S) \\sim Ueq, Uanis(C33S) \\sim Ueq,
Uanis(C43S) \\sim Ueq, Uanis(C60S) \\sim Ueq, Uanis(C61S) \\sim Ueq,
Uanis(C31S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) = Uanis(C24)
Uanis(N16) = Uanis(C20)
Uanis(N1) = Uanis(C26)
Uanis(N3) = Uanis(C30)
Uanis(N4) = Uanis(C18)
Uanis(N2) = Uanis(C14)
Uanis(N10) = Uanis(C12)
Uanis(N6) = Uanis(C8)
4. Others
 Fixed Sof: C20(0.5) H20(0.5) C24(0.5) H24(0.5) C8(0.5) H8(0.5) C12(0.5)
 H12(0.5) H21A(0.5) H21(0.5) C26(0.5) H26(0.5) C14(0.5) H14(0.5) C30(0.5)
 H30(0.5) C18(0.5) H18(0.5) H23(0.5) H23A(0.5) H27(0.5) H27A(0.5) H9A(0.5)
 H9B(0.5) H11A(0.5) H11(0.5) H17(0.5) H17A(0.5) H29A(0.5) H29(0.5) H15A(0.5)
 H15(0.5) N11(0.5) N16(0.5) N1(0.5) N3(0.5) N2(0.5) N4(0.5) N6(0.5) N10(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C8(H8), C12(H12), C21(H21A), C21(H21), C26(H26), C14(H14),
  C30(H30), C18(H18), C23(H23), C23(H23A), C22(H22), C10(H10), C27(H27),
 C27(H27A), C9(H9A), C9(H9B), C16(H16), C11(H11A), C11(H11), C17(H17),
 C17(H17A), C29(H29A), C29(H29), C15(H15A), C15(H15), C28(H28)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S6 S 0.78261(17) 0.31813(17) 0.06930(16) 0.0203(5) Uani 1 1 d . U . . .
 S2 S 0.74242(16) 0.10802(16) 0.12879(14) 0.0154(5) Uani 1 1 d . U . . .
 S5 S 0.77054(17) 0.30387(17) 0.28160(15) 0.0178(5) Uani 1 1 d . U . . .
 S3 S 0.76026(17) -0.13343(17) 0.18435(14) 0.0168(5) Uani 1 1 d . U . . .
 S8 S 0.72287(18) -0.36215(18) 0.43278(16) 0.0210(5) Uani 1 1 d . U . . .
 S7 S 0.72952(18) -0.34453(17) 0.22049(16) 0.0210(5) Uani 1 1 d . U . . .
 S1 S 0.73156(17) 0.09478(16) 0.31784(14) 0.0162(5) Uani 1 1 d . U . . .
 S4 S 0.75123(17) -0.14822(17) 0.37391(14) 0.0166(5) Uani 1 1 d . U . . .
 C20 C 0.9248(7) -0.3364(6) 0.1651(6) 0.0188(17) Uani 0.5 1 d . U P A 2
 H20 H 0.9204 -0.2819 0.1855 0.023 Uiso 0.5 1 calc R . P A 2
 C24 C 0.8485(7) -0.4646(7) 0.1430(6) 0.0243(19) Uani 0.5 1 d . U P A 1
 H24 H 0.7919 -0.4935 0.1480 0.029 Uiso 0.5 1 calc R . P A 1
 C8 C 0.5689(6) 0.3114(6) 0.3213(5) 0.0163(17) Uani 0.5 1 d . U P B 1
 H8 H 0.5722 0.2592 0.2980 0.020 Uiso 0.5 1 calc R . P B 1
 C19 C 0.8461(8) -0.3832(7) 0.1712(6) 0.0190(19) Uani 1 1 d . U . . .
 C12 C 0.6519(7) 0.4291(6) 0.3545(6) 0.0224(19) Uani 0.5 1 d . U P B 2
 H12 H 0.7108 0.4536 0.3538 0.027 Uiso 0.5 1 calc R . P B 2
 C7 C 0.6514(7) 0.3518(7) 0.3232(6) 0.0167(18) Uani 1 1 d . U . . .
 C13 C 0.6724(7) 0.3714(7) -0.0035(6) 0.0155(18) Uani 1 1 d . U . . .
 C21 C 1.0116(8) -0.3741(7) 0.1268(6) 0.021(2) Uani 1 1 d . U . . .
 H21A H 1.0666 -0.3427 0.1197 0.026 Uiso 0.5 1 calc R . P A 2
 H21 H 1.0666 -0.3427 0.1197 0.026 Uiso 0.5 1 calc R . P A 1
 C26 C 0.8011(7) -0.4425(6) 0.5934(5) 0.0165(17) Uani 0.5 1 d . U P C 1
 H26 H 0.7368 -0.4574 0.6055 0.020 Uiso 0.5 1 calc R . P C 1
 C1 C 0.7425(7) 0.0301(7) 0.2401(6) 0.0151(18) Uani 1 1 d . U . . .
 C25 C 0.8256(7) -0.3927(7) 0.5122(6) 0.0168(18) Uani 1 1 d . U . . .
 C14 C 0.5775(7) 0.3467(7) 0.0168(6) 0.026(2) Uani 0.5 1 d . U P D 2
 H14 H 0.5664 0.2994 0.0702 0.031 Uiso 0.5 1 calc R . P D 2
 C5 C 0.7541(7) -0.2506(7) 0.2614(6) 0.0170(18) Uani 1 1 d . U . . .
 C30 C 0.9205(8) -0.3679(7) 0.4876(7) 0.030(2) Uani 0.5 1 d . U P C 2
 H30 H 0.9340 -0.3341 0.4293 0.036 Uiso 0.5 1 calc R . P C 2
 C18 C 0.6942(7) 0.4384(6) -0.0773(6) 0.0184(17) Uani 0.5 1 d . U P D 1
 H18 H 0.7593 0.4518 -0.0876 0.022 Uiso 0.5 1 calc R . P D 1
 C3 C 0.7490(7) 0.2176(7) 0.1552(6) 0.0165(18) Uani 1 1 d . U . . .
 C4 C 0.7516(6) -0.0697(7) 0.2630(6) 0.0130(17) Uani 1 1 d . U . . .
 C2 C 0.7442(7) 0.2102(7) 0.2414(7) 0.0198(19) Uani 1 1 d . U . . .
 C23 C 0.9381(9) -0.5018(7) 0.1069(7) 0.027(2) Uani 1 1 d . U . . .
 H23 H 0.9431 -0.5576 0.0881 0.032 Uiso 0.5 1 calc R . P A 1
 H23A H 0.9431 -0.5576 0.0881 0.032 Uiso 0.5 1 calc R . P A 2
 C6 C 0.7507(7) -0.2576(7) 0.3474(7) 0.0200(19) Uani 1 1 d . U . . .
 C22 C 1.0199(8) -0.4564(8) 0.0989(7) 0.026(2) Uani 1 1 d . U . . .
 H22 H 1.0804 -0.4813 0.0747 0.031 Uiso 1 1 calc R . . . .
 C10 C 0.4752(7) 0.4314(7) 0.3881(6) 0.0194(19) Uani 1 1 d . U . . .
 H10 H 0.4141 0.4583 0.4101 0.023 Uiso 1 1 calc R . . . .
 C27 C 0.8724(9) -0.4699(8) 0.6561(7) 0.030(2) Uani 1 1 d . U . . .
 H27 H 0.8569 -0.5051 0.7135 0.036 Uiso 0.5 1 calc R . P C 1
 H27A H 0.8569 -0.5051 0.7135 0.036 Uiso 0.5 1 calc R . P C 2
 C9 C 0.4821(7) 0.3516(7) 0.3551(6) 0.0199(19) Uani 1 1 d . U . . .
 H9A H 0.4246 0.3249 0.3564 0.024 Uiso 0.5 1 calc R . P B 1
 H9B H 0.4246 0.3249 0.3564 0.024 Uiso 0.5 1 calc R . P B 2
 C16 C 0.5189(8) 0.4673(8) -0.1244(7) 0.024(2) Uani 1 1 d . U . . .
 H16 H 0.4674 0.5016 -0.1673 0.029 Uiso 1 1 calc R . . . .
 C11 C 0.5619(8) 0.4699(7) 0.3872(7) 0.022(2) Uani 1 1 d . U . . .
 H11A H 0.5592 0.5234 0.4088 0.026 Uiso 0.5 1 calc R . P B 2
 H11 H 0.5592 0.5234 0.4088 0.026 Uiso 0.5 1 calc R . P B 1
 C17 C 0.6171(8) 0.4852(7) -0.1358(7) 0.025(2) Uani 1 1 d . U . . .
 H17 H 0.6300 0.5333 -0.1879 0.030 Uiso 0.5 1 calc R . P D 1
 H17A H 0.6300 0.5333 -0.1879 0.030 Uiso 0.5 1 calc R . P D 2
 C29 C 0.9929(8) -0.3968(8) 0.5553(7) 0.025(2) Uani 1 1 d . U . . .
 H29A H 1.0569 -0.3811 0.5433 0.030 Uiso 0.5 1 calc R . P C 2
 H29 H 1.0569 -0.3811 0.5433 0.030 Uiso 0.5 1 calc R . P C 1
 C15 C 0.5015(8) 0.3957(8) -0.0460(7) 0.024(2) Uani 1 1 d . U . . .
 H15A H 0.4369 0.3809 -0.0361 0.029 Uiso 0.5 1 calc R . P D 2
 H15 H 0.4369 0.3809 -0.0361 0.029 Uiso 0.5 1 calc R . P D 1
 C28 C 0.9699(9) -0.4491(8) 0.6412(7) 0.030(2) Uani 1 1 d . U . . .
 H28 H 1.0180 -0.4695 0.6873 0.036 Uiso 1 1 calc R . . . .
 C64S C 0.3020(8) 0.0437(7) 0.4526(6) 0.0187(19) Uani 1 1 d . U . . .
 C65S C 0.3543(7) -0.0575(7) 0.4656(6) 0.0167(18) Uani 1 1 d . U . . .
 C63S C 0.3414(8) 0.1287(7) 0.3938(6) 0.020(2) Uani 1 1 d . U . . .
 C68S C 0.1333(7) -0.0003(8) 0.4557(6) 0.0197(19) Uani 1 1 d . U . . .
 C50S C 0.4116(7) -0.2427(7) 0.4258(6) 0.0169(18) Uani 1 1 d . U . . .
 C20S C 0.1463(7) 0.1190(7) 0.0258(6) 0.0189(19) Uani 1 1 d . U . . .
 C36S C -0.0181(7) -0.0358(8) 0.2837(6) 0.0191(19) Uani 1 1 d . U . . .
 C27S C 0.5172(7) -0.0784(8) 0.2403(7) 0.020(2) Uani 1 1 d . U . . .
 C19S C 0.0571(7) 0.1369(7) 0.0754(6) 0.021(2) Uani 1 1 d . U . . .
 C51S C 0.3251(7) -0.2262(7) 0.4745(6) 0.0182(19) Uani 1 1 d . U . . .
 C5S C 0.1389(7) -0.0569(7) 0.0654(6) 0.0188(19) Uani 1 1 d . U . . .
 C62S C 0.2550(8) 0.2091(7) 0.3536(7) 0.021(2) Uani 1 1 d . U . . .
 C69S C 0.1928(8) 0.0710(7) 0.4473(6) 0.020(2) Uani 1 1 d . U . . .
 C6S C 0.1952(7) 0.0189(7) 0.0273(6) 0.0183(19) Uani 1 1 d . U . . .
 C7S C 0.3619(7) 0.0632(7) 0.0351(6) 0.0196(19) Uani 1 1 d . U . . .
 C22S C 0.3107(8) 0.1668(8) 0.0264(6) 0.021(2) Uani 1 1 d . U . . .
 C53S C 0.1473(8) -0.1815(8) 0.4673(6) 0.021(2) Uani 1 1 d . U . . .
 C40S C 0.0601(8) 0.2220(7) 0.1032(7) 0.023(2) Uani 1 1 d . U . . .
 C28S C 0.5052(7) -0.1678(7) 0.3071(7) 0.0192(19) Uani 1 1 d . U . . .
 C56S C 0.0420(7) 0.0262(8) 0.3959(6) 0.021(2) Uani 1 1 d . U . . .
 C25S C 0.4840(7) 0.1080(8) 0.2063(7) 0.022(2) Uani 1 1 d . U . . .
 C18S C 0.0149(7) 0.0569(8) 0.1281(6) 0.021(2) Uani 1 1 d . U . . .
 C47S C 0.4788(7) 0.0094(7) 0.3532(6) 0.0183(19) Uani 1 1 d . U . . .
 C48S C 0.4470(7) -0.0763(7) 0.4142(6) 0.0171(18) Uani 1 1 d . U . . .
 C3S C 0.2966(8) -0.1885(7) 0.1080(7) 0.021(2) Uani 1 1 d . U . . .
 C49S C 0.4710(7) -0.1667(7) 0.3936(6) 0.0182(19) Uani 1 1 d . U . . .
 C8S C 0.4500(7) 0.0370(8) 0.0923(6) 0.0191(19) Uani 1 1 d . U . . .
 C16S C 0.0460(7) -0.1324(7) 0.1840(6) 0.0189(19) Uani 1 1 d . U . . .
 C11S C 0.4376(7) -0.2316(7) 0.2016(7) 0.020(2) Uani 1 1 d . U . . .
 C57S C 0.0203(7) 0.1241(8) 0.3341(7) 0.023(2) Uani 1 1 d . U . . .
 C41S C 0.1508(8) 0.2586(7) 0.0701(6) 0.022(2) Uani 1 1 d . U . . .
 C58S C 0.0791(8) 0.1989(7) 0.3311(7) 0.024(2) Uani 1 1 d . U . . .
 C21S C 0.2053(8) 0.1933(7) 0.0213(6) 0.022(2) Uani 1 1 d . U . . .
 C32S C 0.2338(7) -0.3065(7) 0.3975(7) 0.021(2) Uani 1 1 d . U . . .
 C54S C 0.0631(7) -0.1558(8) 0.4108(7) 0.023(2) Uani 1 1 d . U . . .
 C9S C 0.4852(7) -0.0633(7) 0.1487(6) 0.0181(19) Uani 1 1 d . U . . .
 C4S C 0.1912(8) -0.1610(7) 0.1027(6) 0.020(2) Uani 1 1 d . U . . .
 C17S C 0.0503(7) -0.0384(7) 0.1146(6) 0.0181(19) Uani 1 1 d . U . . .
 C67S C 0.1848(7) -0.1032(7) 0.4867(6) 0.0190(19) Uani 1 1 d . U . . .
 C2S C 0.3551(7) -0.1115(7) 0.0750(6) 0.0176(19) Uani 1 1 d . U . . .
 C26S C 0.5118(7) 0.0069(7) 0.2675(7) 0.0199(19) Uani 1 1 d . U . . .
 C59S C 0.0818(8) 0.2613(7) 0.2396(7) 0.023(2) Uani 1 1 d . U . . .
 C15S C 0.1322(7) -0.2082(7) 0.1771(6) 0.020(2) Uani 1 1 d . U . . .
 C39S C 0.0259(7) 0.2241(7) 0.1857(7) 0.022(2) Uani 1 1 d . U . . .
 C70S C 0.1633(8) 0.1733(7) 0.3860(6) 0.0194(19) Uani 1 1 d . U . . .
 C37S C -0.0212(7) 0.0578(8) 0.2163(7) 0.021(2) Uani 1 1 d . U . . .
 C29S C 0.4684(7) -0.2458(7) 0.2871(6) 0.0188(19) Uani 1 1 d . U . . .
 C10S C 0.4423(7) -0.1374(8) 0.1323(6) 0.022(2) Uani 1 1 d . U . . .
 C38S C -0.0105(7) 0.1384(7) 0.2449(6) 0.021(2) Uani 1 1 d . U . . .
 C24S C 0.4525(7) 0.1233(7) 0.1205(6) 0.0185(19) Uani 1 1 d . U . . .
 C35S C 0.0113(7) -0.1304(8) 0.2659(7) 0.023(2) Uani 1 1 d . U . . .
 C34S C 0.0619(7) -0.2062(8) 0.3457(6) 0.021(2) Uani 1 1 d . U . . .
 C55S C 0.0125(7) -0.0509(7) 0.3738(6) 0.020(2) Uani 1 1 d . U . . .
 C42S C 0.2060(8) 0.2943(7) 0.1206(7) 0.023(2) Uani 1 1 d . U . . .
 C1S C 0.3078(7) -0.0088(8) 0.0317(6) 0.0191(19) Uani 1 1 d . U . . .
 C12S C 0.3476(8) -0.2635(7) 0.1848(7) 0.022(2) Uani 1 1 d . U . . .
 C52S C 0.2336(7) -0.2581(7) 0.4595(6) 0.021(2) Uani 1 1 d . U . . .
 C14S C 0.1815(8) -0.2812(7) 0.2520(7) 0.021(2) Uani 1 1 d . U . . .
 C45S C 0.4320(8) 0.1739(8) 0.2538(7) 0.023(2) Uani 1 1 d . U . . .
 C23S C 0.3670(8) 0.2045(7) 0.0788(6) 0.021(2) Uani 1 1 d . U . . .
 C13S C 0.2905(8) -0.3091(7) 0.2572(7) 0.021(2) Uani 1 1 d . U . . .
 C46S C 0.4275(7) 0.1117(7) 0.3451(7) 0.0192(19) Uani 1 1 d . U . . .
 C66S C 0.2938(7) -0.1303(7) 0.4915(6) 0.0179(19) Uani 1 1 d . U . . .
 C30S C 0.4118(7) -0.2935(7) 0.3615(7) 0.021(2) Uani 1 1 d . U . . .
 C33S C 0.1447(8) -0.2793(7) 0.3385(7) 0.025(2) Uani 1 1 d . U . . .
 C61S C 0.2582(8) 0.2698(7) 0.2655(7) 0.022(2) Uani 1 1 d . U . . .
 C31S C 0.3245(8) -0.3249(7) 0.3470(7) 0.0198(19) Uani 1 1 d . U . . .
 C44S C 0.3502(8) 0.2499(7) 0.2148(7) 0.022(2) Uani 1 1 d . U . . .
 C43S C 0.3153(8) 0.2670(7) 0.1245(7) 0.023(2) Uani 1 1 d . U . . .
 C60S C 0.1705(8) 0.2962(7) 0.2078(7) 0.024(2) Uani 1 1 d . U . . .
 N11 N 0.8485(7) -0.4646(7) 0.1430(6) 0.0243(19) Uani 0.5 1 d . U P A 2
 N16 N 0.9248(7) -0.3364(6) 0.1651(6) 0.0188(17) Uani 0.5 1 d . U P A 1
 N1 N 0.8011(7) -0.4425(6) 0.5934(5) 0.0165(17) Uani 0.5 1 d . U P C 2
 N3 N 0.9205(8) -0.3679(7) 0.4876(7) 0.030(2) Uani 0.5 1 d . U P C 1
 N2 N 0.5775(7) 0.3467(7) 0.0168(6) 0.026(2) Uani 0.5 1 d . U P D 1
 N4 N 0.6942(7) 0.4384(6) -0.0773(6) 0.0184(17) Uani 0.5 1 d . U P D 2
 N6 N 0.5689(6) 0.3114(6) 0.3213(5) 0.0163(17) Uani 0.5 1 d . U P B 2
 N10 N 0.6519(7) 0.4291(6) 0.3545(6) 0.0224(19) Uani 0.5 1 d . U P B 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S6 C13 1.792(9) . ?
 S6 C3 1.764(9) . ?
 S2 C1 1.766(9) . ?
 S2 C3 1.775(9) . ?
 S5 C7 1.782(9) . ?
 S5 C2 1.768(10) . ?
 S3 C5 1.751(9) . ?
 S3 C4 1.761(9) . ?
 S8 C25 1.798(9) . ?
 S8 C6 1.767(10) . ?
 S7 C19 1.775(10) . ?
 S7 C5 1.769(9) . ?
 S1 C1 1.755(9) . ?
 S1 C2 1.750(10) . ?
 S4 C4 1.764(9) . ?
 S4 C6 1.754(10) . ?
 C20 H20 0.9300 . ?
 C20 C19 1.352(13) . ?
 C20 C21 1.373(13) . ?
 C24 H24 0.9300 . ?
 C24 C19 1.374(13) . ?
 C24 C23 1.382(15) . ?
 C8 H8 0.9300 . ?
 C8 C7 1.360(13) . ?
 C8 C9 1.350(13) . ?
 C12 H12 0.9300 . ?
 C12 C7 1.357(13) . ?
 C12 C11 1.378(13) . ?
 C13 C14 1.389(13) . ?
 C13 C18 1.325(12) . ?
 C21 H21A 0.9300 . ?
 C21 H21 0.9300 . ?
 C21 C22 1.372(15) . ?
 C26 H26 0.9300 . ?
 C26 C25 1.326(12) . ?
 C26 C27 1.320(14) . ?
 C1 C4 1.338(13) . ?
 C25 C30 1.399(13) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.366(14) . ?
 C5 C6 1.341(14) . ?
 C30 H30 0.9300 . ?
 C30 C29 1.383(14) . ?
 C18 H18 0.9300 . ?
 C18 C17 1.332(13) . ?
 C3 C2 1.342(14) . ?
 C23 H23 0.9300 . ?
 C23 H23A 0.9300 . ?
 C23 C22 1.374(16) . ?
 C22 H22 0.9300 . ?
 C10 H10 0.9300 . ?
 C10 C9 1.390(14) . ?
 C10 C11 1.389(14) . ?
 C27 H27 0.9300 . ?
 C27 H27A 0.9300 . ?
 C27 C28 1.396(16) . ?
 C9 H9A 0.9300 . ?
 C9 H9B 0.9300 . ?
 C16 H16 0.9300 . ?
 C16 C17 1.387(15) . ?
 C16 C15 1.386(14) . ?
 C11 H11A 0.9300 . ?
 C11 H11 0.9300 . ?
 C17 H17 0.9300 . ?
 C17 H17A 0.9300 . ?
 C29 H29A 0.9300 . ?
 C29 H29 0.9300 . ?
 C29 C28 1.390(15) . ?
 C15 H15A 0.9300 . ?
 C15 H15 0.9300 . ?
 C28 H28 0.9300 . ?
 C64S C65S 1.421(13) . ?
 C64S C63S 1.464(14) . ?
 C64S C69S 1.429(14) . ?
 C65S C48S 1.478(13) . ?
 C65S C66S 1.407(13) . ?
 C63S C62S 1.447(14) . ?
 C63S C46S 1.382(14) . ?
 C68S C69S 1.399(14) . ?
 C68S C56S 1.491(14) . ?
 C68S C67S 1.422(14) . ?
 C50S C51S 1.384(14) . ?
 C50S C49S 1.437(13) . ?
 C50S C30S 1.437(13) . ?
 C20S C19S 1.424(14) . ?
 C20S C6S 1.435(13) . ?
 C20S C21S 1.443(14) . ?
 C36S C37S 1.418(14) . ?
 C36S C35S 1.444(14) . ?
 C36S C55S 1.446(14) . ?
 C27S C28S 1.415(14) . ?
 C27S C9S 1.476(13) . ?
 C27S C26S 1.410(14) . ?
 C19S C40S 1.436(14) . ?
 C19S C18S 1.401(14) . ?
 C51S C52S 1.454(13) . ?
 C51S C66S 1.456(13) . ?
 C5S C6S 1.418(13) . ?
 C5S C4S 1.445(14) . ?
 C5S C17S 1.415(14) . ?
 C62S C70S 1.444(14) . ?
 C62S C61S 1.398(14) . ?
 C69S C70S 1.459(13) . ?
 C6S C1S 1.473(13) . ?
 C7S C22S 1.460(14) . ?
 C7S C8S 1.432(13) . ?
 C7S C1S 1.403(14) . ?
 C22S C21S 1.378(14) . ?
 C22S C23S 1.446(13) . ?
 C53S C54S 1.387(14) . ?
 C53S C67S 1.448(14) . ?
 C53S C52S 1.442(14) . ?
 C40S C41S 1.438(15) . ?
 C40S C39S 1.378(15) . ?
 C28S C49S 1.436(14) . ?
 C28S C29S 1.444(14) . ?
 C56S C57S 1.409(14) . ?
 C56S C55S 1.401(14) . ?
 C25S C26S 1.443(14) . ?
 C25S C24S 1.384(14) . ?
 C25S C45S 1.441(15) . ?
 C18S C17S 1.428(14) . ?
 C18S C37S 1.466(14) . ?
 C47S C48S 1.435(13) . ?
 C47S C26S 1.425(14) . ?
 C47S C46S 1.446(13) . ?
 C48S C49S 1.406(13) . ?
 C3S C4S 1.379(14) . ?
 C3S C2S 1.441(14) . ?
 C3S C12S 1.426(14) . ?
 C8S C9S 1.419(14) . ?
 C8S C24S 1.455(14) . ?
 C16S C17S 1.454(14) . ?
 C16S C15S 1.430(14) . ?
 C16S C35S 1.370(14) . ?
 C11S C29S 1.381(14) . ?
 C11S C10S 1.456(14) . ?
 C11S C12S 1.444(14) . ?
 C57S C58S 1.452(15) . ?
 C57S C38S 1.437(14) . ?
 C41S C21S 1.461(14) . ?
 C41S C42S 1.396(14) . ?
 C58S C59S 1.448(14) . ?
 C58S C70S 1.372(14) . ?
 C32S C52S 1.378(15) . ?
 C32S C33S 1.460(14) . ?
 C32S C31S 1.448(14) . ?
 C54S C34S 1.445(14) . ?
 C54S C55S 1.446(14) . ?
 C9S C10S 1.410(14) . ?
 C4S C15S 1.455(14) . ?
 C67S C66S 1.427(13) . ?
 C2S C10S 1.426(13) . ?
 C2S C1S 1.424(14) . ?
 C59S C39S 1.455(14) . ?
 C59S C60S 1.399(15) . ?
 C15S C14S 1.388(14) . ?
 C39S C38S 1.454(14) . ?
 C37S C38S 1.409(14) . ?
 C29S C30S 1.438(14) . ?
 C24S C23S 1.451(14) . ?
 C35S C34S 1.460(14) . ?
 C34S C33S 1.380(15) . ?
 C42S C43S 1.430(15) . ?
 C42S C60S 1.453(15) . ?
 C12S C13S 1.412(14) . ?
 C14S C13S 1.427(14) . ?
 C14S C33S 1.448(15) . ?
 C45S C46S 1.447(14) . ?
 C45S C44S 1.373(15) . ?
 C23S C43S 1.385(14) . ?
 C13S C31S 1.453(14) . ?
 C30S C31S 1.395(14) . ?
 C61S C44S 1.466(15) . ?
 C61S C60S 1.433(14) . ?
 C44S C43S 1.461(14) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C3 S6 C13 105.2(4) . . ?
 C1 S2 C3 95.1(4) . . ?
 C2 S5 C7 104.0(4) . . ?
 C5 S3 C4 95.5(4) . . ?
 C6 S8 C25 103.0(4) . . ?
 C5 S7 C19 103.8(4) . . ?
 C2 S1 C1 95.6(5) . . ?
 C6 S4 C4 95.3(4) . . ?
 C19 C20 H20 121.9 . . ?
 C19 C20 C21 116.1(8) . . ?
 C21 C20 H20 121.9 . . ?
 C19 C24 H24 121.2 . . ?
 C19 C24 C23 117.6(9) . . ?
 C23 C24 H24 121.2 . . ?
 C7 C8 H8 121.9 . . ?
 C9 C8 H8 121.9 . . ?
 C9 C8 C7 116.1(8) . . ?
 C20 C19 S7 121.5(7) . . ?
 C24 C19 S7 114.0(7) . . ?
 C7 C12 H12 121.3 . . ?
 C7 C12 C11 117.5(9) . . ?
 C11 C12 H12 121.3 . . ?
 C8 C7 S5 120.2(7) . . ?
 C12 C7 S5 114.6(7) . . ?
 C14 C13 S6 124.0(7) . . ?
 C18 C13 S6 110.3(7) . . ?
 C20 C21 H21A 118.8 . . ?
 C22 C21 C20 122.4(9) . . ?
 C22 C21 H21A 118.8 . . ?
 C22 C21 H21 118.8 . . ?
 C25 C26 H26 121.6 . . ?
 C27 C26 H26 121.6 . . ?
 C27 C26 C25 116.8(9) . . ?
 S1 C1 S2 114.1(5) . . ?
 C4 C1 S2 122.8(7) . . ?
 C4 C1 S1 123.1(7) . . ?
 C26 C25 S8 112.4(7) . . ?
 C30 C25 S8 122.1(7) . . ?
 C13 C14 H14 121.9 . . ?
 C15 C14 C13 116.2(9) . . ?
 C15 C14 H14 121.9 . . ?
 S3 C5 S7 117.8(5) . . ?
 C6 C5 S3 117.5(7) . . ?
 C6 C5 S7 123.7(7) . . ?
 C25 C30 H30 122.0 . . ?
 C29 C30 C25 116.0(9) . . ?
 C29 C30 H30 122.0 . . ?
 C13 C18 H18 122.1 . . ?
 C13 C18 C17 115.8(9) . . ?
 C17 C18 H18 122.1 . . ?
 S6 C3 S2 117.0(5) . . ?
 C2 C3 S6 125.4(7) . . ?
 C2 C3 S2 116.7(7) . . ?
 S3 C4 S4 114.1(5) . . ?
 C1 C4 S3 122.7(7) . . ?
 C1 C4 S4 123.2(7) . . ?
 S1 C2 S5 118.6(6) . . ?
 C3 C2 S5 122.7(7) . . ?
 C3 C2 S1 117.8(7) . . ?
 C24 C23 H23 120.0 . . ?
 C22 C23 C24 119.9(9) . . ?
 C22 C23 H23 120.0 . . ?
 C22 C23 H23A 120.0 . . ?
 S4 C6 S8 117.6(6) . . ?
 C5 C6 S8 123.9(8) . . ?
 C5 C6 S4 117.5(7) . . ?
 C21 C22 C23 119.4(10) . . ?
 C21 C22 H22 120.3 . . ?
 C23 C22 H22 120.3 . . ?
 C9 C10 H10 120.8 . . ?
 C11 C10 H10 120.8 . . ?
 C11 C10 C9 118.3(9) . . ?
 C26 C27 H27 118.2 . . ?
 C26 C27 C28 123.7(10) . . ?
 C28 C27 H27 118.2 . . ?
 C28 C27 H27A 118.2 . . ?
 C8 C9 C10 122.7(9) . . ?
 C8 C9 H9A 118.6 . . ?
 C10 C9 H9A 118.6 . . ?
 C10 C9 H9B 118.6 . . ?
 C17 C16 H16 121.7 . . ?
 C15 C16 H16 121.7 . . ?
 C15 C16 C17 116.7(9) . . ?
 C12 C11 C10 120.1(9) . . ?
 C12 C11 H11A 119.9 . . ?
 C10 C11 H11A 119.9 . . ?
 C10 C11 H11 119.9 . . ?
 C18 C17 C16 124.6(9) . . ?
 C18 C17 H17 117.7 . . ?
 C16 C17 H17 117.7 . . ?
 C16 C17 H17A 117.7 . . ?
 C30 C29 H29A 120.0 . . ?
 C30 C29 C28 120.0(10) . . ?
 C28 C29 H29A 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C14 C15 C16 121.1(9) . . ?
 C14 C15 H15A 119.4 . . ?
 C16 C15 H15A 119.4 . . ?
 C16 C15 H15 119.4 . . ?
 C27 C28 H28 121.1 . . ?
 C29 C28 C27 117.9(9) . . ?
 C29 C28 H28 121.1 . . ?
 C65S C64S C63S 121.4(9) . . ?
 C65S C64S C69S 120.8(9) . . ?
 C69S C64S C63S 108.0(8) . . ?
 C64S C65S C48S 118.7(8) . . ?
 C66S C65S C64S 116.0(9) . . ?
 C66S C65S C48S 118.8(8) . . ?
 C62S C63S C64S 108.1(9) . . ?
 C46S C63S C64S 120.1(9) . . ?
 C46S C63S C62S 119.9(9) . . ?
 C69S C68S C56S 119.4(9) . . ?
 C69S C68S C67S 116.6(9) . . ?
 C67S C68S C56S 117.3(9) . . ?
 C51S C50S C49S 120.4(9) . . ?
 C51S C50S C30S 119.9(9) . . ?
 C30S C50S C49S 109.0(8) . . ?
 C19S C20S C6S 121.3(9) . . ?
 C19S C20S C21S 108.8(9) . . ?
 C6S C20S C21S 121.1(9) . . ?
 C37S C36S C35S 121.8(9) . . ?
 C37S C36S C55S 121.0(9) . . ?
 C35S C36S C55S 109.0(9) . . ?
 C28S C27S C9S 118.1(9) . . ?
 C26S C27S C28S 116.4(9) . . ?
 C26S C27S C9S 118.8(9) . . ?
 C20S C19S C40S 107.8(9) . . ?
 C18S C19S C20S 120.8(9) . . ?
 C18S C19S C40S 121.7(9) . . ?
 C50S C51S C52S 120.3(9) . . ?
 C50S C51S C66S 119.3(9) . . ?
 C52S C51S C66S 108.4(8) . . ?
 C6S C5S C4S 120.4(9) . . ?
 C17S C5S C6S 121.0(9) . . ?
 C17S C5S C4S 109.1(9) . . ?
 C70S C62S C63S 107.4(9) . . ?
 C61S C62S C63S 120.3(9) . . ?
 C61S C62S C70S 119.8(9) . . ?
 C64S C69S C70S 107.8(9) . . ?
 C68S C69S C64S 121.7(9) . . ?
 C68S C69S C70S 121.5(9) . . ?
 C20S C6S C1S 118.2(8) . . ?
 C5S C6S C20S 116.1(9) . . ?
 C5S C6S C1S 119.1(9) . . ?
 C8S C7S C22S 107.9(8) . . ?
 C1S C7S C22S 122.0(9) . . ?
 C1S C7S C8S 121.7(9) . . ?
 C21S C22S C7S 119.4(9) . . ?
 C21S C22S C23S 120.2(9) . . ?
 C23S C22S C7S 108.7(9) . . ?
 C54S C53S C67S 119.7(9) . . ?
 C54S C53S C52S 119.1(9) . . ?
 C52S C53S C67S 108.8(8) . . ?
 C19S C40S C41S 109.1(9) . . ?
 C39S C40S C19S 120.1(10) . . ?
 C39S C40S C41S 119.5(9) . . ?
 C27S C28S C49S 121.2(9) . . ?
 C27S C28S C29S 121.9(9) . . ?
 C49S C28S C29S 108.1(8) . . ?
 C57S C56S C68S 116.8(9) . . ?
 C55S C56S C68S 118.5(9) . . ?
 C55S C56S C57S 118.1(9) . . ?
 C24S C25S C26S 119.8(9) . . ?
 C24S C25S C45S 119.7(9) . . ?
 C45S C25S C26S 108.9(9) . . ?
 C19S C18S C17S 116.9(9) . . ?
 C19S C18S C37S 118.7(9) . . ?
 C17S C18S C37S 118.1(9) . . ?
 C48S C47S C46S 122.3(9) . . ?
 C26S C47S C48S 119.6(9) . . ?
 C26S C47S C46S 107.9(8) . . ?
 C47S C48S C65S 117.8(8) . . ?
 C49S C48S C65S 118.3(8) . . ?
 C49S C48S C47S 117.1(9) . . ?
 C4S C3S C2S 119.0(9) . . ?
 C4S C3S C12S 120.7(9) . . ?
 C12S C3S C2S 109.1(9) . . ?
 C28S C49S C50S 107.4(8) . . ?
 C48S C49S C50S 121.7(9) . . ?
 C48S C49S C28S 121.0(9) . . ?
 C7S C8S C24S 107.7(8) . . ?
 C9S C8S C7S 121.0(9) . . ?
 C9S C8S C24S 121.7(9) . . ?
 C15S C16S C17S 108.9(8) . . ?
 C35S C16S C17S 119.6(9) . . ?
 C35S C16S C15S 119.9(9) . . ?
 C29S C11S C10S 119.3(9) . . ?
 C29S C11S C12S 120.9(9) . . ?
 C12S C11S C10S 108.1(8) . . ?
 C56S C57S C58S 122.6(9) . . ?
 C56S C57S C38S 119.6(9) . . ?
 C38S C57S C58S 108.0(9) . . ?
 C40S C41S C21S 106.8(9) . . ?
 C42S C41S C40S 121.2(9) . . ?
 C42S C41S C21S 119.6(9) . . ?
 C59S C58S C57S 108.0(9) . . ?
 C70S C58S C57S 119.9(9) . . ?
 C70S C58S C59S 120.2(10) . . ?
 C20S C21S C41S 107.5(9) . . ?
 C22S C21S C20S 120.3(9) . . ?
 C22S C21S C41S 119.7(9) . . ?
 C52S C32S C33S 119.1(9) . . ?
 C52S C32S C31S 120.2(9) . . ?
 C31S C32S C33S 108.0(9) . . ?
 C53S C54S C34S 120.1(9) . . ?
 C53S C54S C55S 119.3(9) . . ?
 C34S C54S C55S 109.4(9) . . ?
 C8S C9S C27S 117.9(9) . . ?
 C10S C9S C27S 118.6(9) . . ?
 C10S C9S C8S 116.1(9) . . ?
 C5S C4S C15S 107.6(9) . . ?
 C3S C4S C5S 121.2(9) . . ?
 C3S C4S C15S 119.3(9) . . ?
 C5S C17S C18S 121.3(9) . . ?
 C5S C17S C16S 107.3(8) . . ?
 C18S C17S C16S 121.7(9) . . ?
 C68S C67S C53S 122.3(9) . . ?
 C68S C67S C66S 120.5(9) . . ?
 C66S C67S C53S 108.3(8) . . ?
 C10S C2S C3S 108.0(9) . . ?
 C1S C2S C3S 122.0(9) . . ?
 C1S C2S C10S 120.8(9) . . ?
 C27S C26S C25S 121.8(9) . . ?
 C27S C26S C47S 122.5(9) . . ?
 C47S C26S C25S 108.0(9) . . ?
 C58S C59S C39S 108.0(9) . . ?
 C60S C59S C58S 119.6(9) . . ?
 C60S C59S C39S 120.2(9) . . ?
 C16S C15S C4S 107.1(8) . . ?
 C14S C15S C16S 121.3(9) . . ?
 C14S C15S C4S 120.2(9) . . ?
 C40S C39S C59S 120.4(9) . . ?
 C40S C39S C38S 119.4(9) . . ?
 C38S C39S C59S 107.4(9) . . ?
 C62S C70S C69S 108.6(8) . . ?
 C58S C70S C62S 120.4(9) . . ?
 C58S C70S C69S 119.5(9) . . ?
 C36S C37S C18S 118.4(9) . . ?
 C38S C37S C36S 116.1(9) . . ?
 C38S C37S C18S 118.6(9) . . ?
 C11S C29S C28S 120.1(9) . . ?
 C11S C29S C30S 120.5(9) . . ?
 C30S C29S C28S 108.2(8) . . ?
 C9S C10S C11S 121.7(9) . . ?
 C9S C10S C2S 121.8(9) . . ?
 C2S C10S C11S 107.5(9) . . ?
 C57S C38S C39S 108.5(9) . . ?
 C37S C38S C57S 122.4(9) . . ?
 C37S C38S C39S 121.1(9) . . ?
 C25S C24S C8S 119.6(9) . . ?
 C25S C24S C23S 120.3(9) . . ?
 C23S C24S C8S 108.9(8) . . ?
 C36S C35S C34S 107.8(9) . . ?
 C16S C35S C36S 120.2(9) . . ?
 C16S C35S C34S 119.9(9) . . ?
 C54S C34S C35S 107.0(9) . . ?
 C33S C34S C54S 120.5(9) . . ?
 C33S C34S C35S 119.8(9) . . ?
 C56S C55S C36S 120.5(9) . . ?
 C56S C55S C54S 122.7(9) . . ?
 C54S C55S C36S 106.8(9) . . ?
 C41S C42S C43S 120.1(9) . . ?
 C41S C42S C60S 119.5(10) . . ?
 C43S C42S C60S 108.3(9) . . ?
 C7S C1S C6S 118.5(9) . . ?
 C7S C1S C2S 116.4(9) . . ?
 C2S C1S C6S 117.9(9) . . ?
 C3S C12S C11S 107.3(9) . . ?
 C13S C12S C3S 120.1(9) . . ?
 C13S C12S C11S 119.1(9) . . ?
 C53S C52S C51S 106.8(8) . . ?
 C32S C52S C51S 119.8(9) . . ?
 C32S C52S C53S 121.5(9) . . ?
 C15S C14S C13S 120.2(9) . . ?
 C15S C14S C33S 118.8(9) . . ?
 C13S C14S C33S 108.2(9) . . ?
 C25S C45S C46S 106.6(9) . . ?
 C44S C45S C25S 120.1(9) . . ?
 C44S C45S C46S 120.2(10) . . ?
 C22S C23S C24S 106.7(8) . . ?
 C43S C23S C22S 120.1(9) . . ?
 C43S C23S C24S 120.4(9) . . ?
 C12S C13S C14S 119.4(9) . . ?
 C12S C13S C31S 119.5(9) . . ?
 C14S C13S C31S 109.0(9) . . ?
 C63S C46S C47S 119.5(9) . . ?
 C63S C46S C45S 120.3(9) . . ?
 C47S C46S C45S 108.6(9) . . ?
 C65S C66S C51S 121.3(9) . . ?
 C65S C66S C67S 121.9(9) . . ?
 C67S C66S C51S 107.8(8) . . ?
 C50S C30S C29S 107.2(9) . . ?
 C31S C30S C50S 120.2(9) . . ?
 C31S C30S C29S 119.6(9) . . ?
 C34S C33S C32S 119.7(9) . . ?
 C34S C33S C14S 120.2(9) . . ?
 C14S C33S C32S 107.6(9) . . ?
 C62S C61S C44S 118.8(9) . . ?
 C62S C61S C60S 119.9(10) . . ?
 C60S C61S C44S 108.4(9) . . ?
 C32S C31S C13S 107.2(8) . . ?
 C30S C31S C32S 119.7(9) . . ?
 C30S C31S C13S 120.3(9) . . ?
 C45S C44S C61S 120.4(9) . . ?
 C45S C44S C43S 121.2(9) . . ?
 C43S C44S C61S 106.6(9) . . ?
 C42S C43S C44S 108.6(9) . . ?
 C23S C43S C42S 120.3(9) . . ?
 C23S C43S C44S 118.4(9) . . ?
 C59S C60S C42S 119.2(9) . . ?
 C59S C60S C61S 120.1(10) . . ?
 C61S C60S C42S 108.1(9) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S6 C13 C14 C15 179.1(7) . . . . ?
 S6 C13 C18 C17 -178.3(7) . . . . ?
 S6 C3 C2 S5 0.6(13) . . . . ?
 S6 C3 C2 S1 -168.9(5) . . . . ?
 S2 C1 C4 S3 -2.1(11) . . . . ?
 S2 C1 C4 S4 -179.7(5) . . . . ?
 S2 C3 C2 S5 169.3(5) . . . . ?
 S2 C3 C2 S1 -0.2(10) . . . . ?
 S3 C5 C6 S8 169.0(5) . . . . ?
 S3 C5 C6 S4 0.7(10) . . . . ?
 S8 C25 C30 C29 -179.4(7) . . . . ?
 S7 C5 C6 S8 0.9(12) . . . . ?
 S7 C5 C6 S4 -167.3(5) . . . . ?
 S1 C1 C4 S3 178.9(5) . . . . ?
 S1 C1 C4 S4 1.2(11) . . . . ?
 C20 C21 C22 C23 1.8(15) . . . . ?
 C24 C23 C22 C21 -0.1(15) . . . . ?
 C19 S7 C5 S3 73.3(6) . . . . ?
 C19 S7 C5 C6 -118.7(8) . . . . ?
 C19 C20 C21 C22 -2.1(14) . . . . ?
 C19 C24 C23 C22 -1.1(14) . . . . ?
 C7 S5 C2 S1 -75.4(6) . . . . ?
 C7 S5 C2 C3 115.2(8) . . . . ?
 C7 C8 C9 C10 1.7(13) . . . . ?
 C7 C12 C11 C10 0.5(14) . . . . ?
 C13 S6 C3 S2 72.9(6) . . . . ?
 C13 S6 C3 C2 -118.5(9) . . . . ?
 C13 C14 C15 C16 -1.2(15) . . . . ?
 C13 C18 C17 C16 -0.9(15) . . . . ?
 C21 C20_b C19 C24_a 0.7(14) . . . . ?
 C21 C20 C19 S7 179.0(7) . . . . ?
 C26 C25 C30 C29 -1.5(15) . . . . ?
 C26 C27 C28 C29 -0.2(17) . . . . ?
 C1 S2 C3 S6 164.9(5) . . . . ?
 C1 S2 C3 C2 -4.7(8) . . . . ?
 C1 S1 C2 S5 -164.9(6) . . . . ?
 C1 S1 C2 C3 5.1(8) . . . . ?
 C25 S8 C6 S4 -62.3(6) . . . . ?
 C25 S8 C6 C5 129.5(8) . . . . ?
 C25 C26 C27 C28 0.2(15) . . . . ?
 C25 C30 C29 C28 1.4(15) . . . . ?
 C14 C13 C18 C17 0.3(14) . . . . ?
 C5 S3 C4 S4 4.5(5) . . . . ?
 C5 S3 C4 C1 -173.3(8) . . . . ?
 C5 S7 C19 C20 -5.2(9) . . . . ?
 C5 S7 C19 C24 173.2(7) . . . . ?
 C30 C29 C28 C27 -0.6(16) . . . . ?
 C18 C13 C14 C15 0.7(15) . . . . ?
 C3 S6 C13 C14 10.5(9) . . . . ?
 C3 S6 C13 C18 -170.9(7) . . . . ?
 C3 S2 C1 S1 7.9(6) . . . . ?
 C3 S2 C1 C4 -171.2(8) . . . . ?
 C4 S3 C5 S7 165.6(5) . . . . ?
 C4 S3 C5 C6 -3.2(8) . . . . ?
 C4 S4 C6 S8 -166.8(5) . . . . ?
 C4 S4 C6 C5 2.2(8) . . . . ?
 C2 S5 C7 C8 2.3(8) . . . . ?
 C2 S5 C7 C12 -177.2(7) . . . . ?
 C2 S1 C1 S2 -8.1(6) . . . . ?
 C2 S1 C1 C4 171.1(8) . . . . ?
 C23 C24 C19 S7 -177.5(7) . . . . ?
 C23 C24 C19 C20 0.8(14) . . . . ?
 C6 S8 C25 C26 156.6(7) . . . . ?
 C6 S8 C25 C30 -25.3(9) . . . . ?
 C6 S4 C4 S3 -4.2(5) . . . . ?
 C6 S4 C4 C1 173.6(8) . . . . ?
 C27 C26 C25 S8 178.8(7) . . . . ?
 C27 C26 C25 C30 0.7(15) . . . . ?
 C9 C8 C7 S5 179.3(7) . . . . ?
 C9 C8 C7 C12 -1.3(14) . . . . ?
 C9 C10 C11 C12 -0.1(14) . . . . ?
 C11 C12 C7 S5 179.7(7) . . . . ?
 C11 C12 C7 C8 0.2(14) . . . . ?
 C11 C10 C9 C8 -1.0(14) . . . . ?
 C17 C16 C15 C14 0.8(16) . . . . ?
 C15 C16 C17 C18 0.3(16) . . . . ?
 C64S C65S C48S C47S -0.4(12) . . . . ?
 C64S C65S C48S C49S -150.7(8) . . . . ?
 C64S C65S C66S C51S 156.0(8) . . . . ?
 C64S C65S C66S C67S 12.9(13) . . . . ?
 C64S C63S C62S C70S -1.0(10) . . . . ?
 C64S C63S C62S C61S -142.9(9) . . . . ?
 C64S C63S C46S C47S -0.5(13) . . . . ?
 C64S C63S C46S C45S 138.6(9) . . . . ?
 C64S C69S C70S C62S 0.0(10) . . . . ?
 C64S C69S C70S C58S 143.5(9) . . . . ?
 C65S C64S C63S C62S 147.0(8) . . . . ?
 C65S C64S C63S C46S 4.2(13) . . . . ?
 C65S C64S C69S C68S 0.8(14) . . . . ?
 C65S C64S C69S C70S -146.9(8) . . . . ?
 C65S C48S C49S C50S -3.9(13) . . . . ?
 C65S C48S C49S C28S 137.3(9) . . . . ?
 C63S C64S C65S C48S -3.6(12) . . . . ?
 C63S C64S C65S C66S -155.0(8) . . . . ?
 C63S C64S C69S C68S 147.1(9) . . . . ?
 C63S C64S C69S C70S -0.6(10) . . . . ?
 C63S C62S C70S C69S 0.6(10) . . . . ?
 C63S C62S C70S C58S -142.5(9) . . . . ?
 C63S C62S C61S C44S 0.4(13) . . . . ?
 C63S C62S C61S C60S 137.3(9) . . . . ?
 C68S C69S C70S C62S -147.8(9) . . . . ?
 C68S C69S C70S C58S -4.3(13) . . . . ?
 C68S C56S C57S C58S -3.7(13) . . . . ?
 C68S C56S C57S C38S 138.0(9) . . . . ?
 C68S C56S C55S C36S -137.1(9) . . . . ?
 C68S C56S C55S C54S 3.9(13) . . . . ?
 C68S C67S C66S C65S -0.4(14) . . . . ?
 C68S C67S C66S C51S -147.7(8) . . . . ?
 C50S C51S C52S C53S -142.1(9) . . . . ?
 C50S C51S C52S C32S 1.1(13) . . . . ?
 C50S C51S C66S C65S -5.1(13) . . . . ?
 C50S C51S C66S C67S 142.5(8) . . . . ?
 C50S C30S C31S C32S -0.4(13) . . . . ?
 C50S C30S C31S C13S 136.3(10) . . . . ?
 C20S C19S C40S C41S 0.8(10) . . . . ?
 C20S C19S C40S C39S -142.6(9) . . . . ?
 C20S C19S C18S C17S -13.6(13) . . . . ?
 C20S C19S C18S C37S 138.0(9) . . . . ?
 C20S C6S C1S C7S 0.7(12) . . . . ?
 C20S C6S C1S C2S 150.0(8) . . . . ?
 C36S C37S C38S C57S 11.0(13) . . . . ?
 C36S C37S C38S C39S 156.5(8) . . . . ?
 C36S C35S C34S C54S -0.4(10) . . . . ?
 C36S C35S C34S C33S -142.3(9) . . . . ?
 C27S C28S C49S C50S 146.9(8) . . . . ?
 C27S C28S C49S C48S 0.9(13) . . . . ?
 C27S C28S C29S C11S -4.1(13) . . . . ?
 C27S C28S C29S C30S -148.1(8) . . . . ?
 C27S C9S C10S C11S -5.6(13) . . . . ?
 C27S C9S C10S C2S 137.4(9) . . . . ?
 C19S C20S C6S C5S 12.4(13) . . . . ?
 C19S C20S C6S C1S -138.9(9) . . . . ?
 C19S C20S C21S C22S 142.1(9) . . . . ?
 C19S C20S C21S C41S 0.3(10) . . . . ?
 C19S C40S C41S C21S -0.6(10) . . . . ?
 C19S C40S C41S C42S -142.3(9) . . . . ?
 C19S C40S C39S C59S 138.6(9) . . . . ?
 C19S C40S C39S C38S 1.7(13) . . . . ?
 C19S C18S C17S C5S 13.6(13) . . . . ?
 C19S C18S C17S C16S 155.2(8) . . . . ?
 C19S C18S C37S C36S -150.7(9) . . . . ?
 C19S C18S C37S C38S -1.0(13) . . . . ?
 C51S C50S C49S C28S -142.2(8) . . . . ?
 C51S C50S C49S C48S 3.5(13) . . . . ?
 C51S C50S C30S C29S 142.2(9) . . . . ?
 C51S C50S C30S C31S 1.0(13) . . . . ?
 C5S C6S C1S C7S -149.7(9) . . . . ?
 C5S C6S C1S C2S -0.4(12) . . . . ?
 C5S C4S C15S C16S -0.4(10) . . . . ?
 C5S C4S C15S C14S -144.3(9) . . . . ?
 C62S C63S C46S C47S -139.0(9) . . . . ?
 C62S C63S C46S C45S 0.1(13) . . . . ?
 C62S C61S C44S C45S -0.8(13) . . . . ?
 C62S C61S C44S C43S 142.4(9) . . . . ?
 C62S C61S C60S C59S 0.0(14) . . . . ?
 C62S C61S C60S C42S -141.5(9) . . . . ?
 C69S C64S C65S C48S 138.2(9) . . . . ?
 C69S C64S C65S C66S -13.1(12) . . . . ?
 C69S C64S C63S C62S 1.0(10) . . . . ?
 C69S C64S C63S C46S -141.9(9) . . . . ?
 C69S C68S C56S C57S -0.7(12) . . . . ?
 C69S C68S C56S C55S 150.2(9) . . . . ?
 C69S C68S C67S C53S -155.6(9) . . . . ?
 C69S C68S C67S C66S -12.2(13) . . . . ?
 C6S C20S C19S C40S 147.2(9) . . . . ?
 C6S C20S C19S C18S 0.7(14) . . . . ?
 C6S C20S C21S C22S -5.8(14) . . . . ?
 C6S C20S C21S C41S -147.6(8) . . . . ?
 C6S C5S C4S C3S 4.6(14) . . . . ?
 C6S C5S C4S C15S 147.1(8) . . . . ?
 C6S C5S C17S C18S -0.4(13) . . . . ?
 C6S C5S C17S C16S -146.7(8) . . . . ?
 C7S C22S C21S C20S 0.8(13) . . . . ?
 C7S C22S C21S C41S 138.1(9) . . . . ?
 C7S C22S C23S C24S -0.6(10) . . . . ?
 C7S C22S C23S C43S -142.4(9) . . . . ?
 C7S C8S C9S C27S -137.3(9) . . . . ?
 C7S C8S C9S C10S 12.3(13) . . . . ?
 C7S C8S C24S C25S 142.4(9) . . . . ?
 C7S C8S C24S C23S -1.5(10) . . . . ?
 C22S C7S C8S C9S 147.9(9) . . . . ?
 C22S C7S C8S C24S 1.1(10) . . . . ?
 C22S C7S C1S C6S -5.7(13) . . . . ?
 C22S C7S C1S C2S -155.5(8) . . . . ?
 C22S C23S C43S C42S 0.3(14) . . . . ?
 C22S C23S C43S C44S 137.6(9) . . . . ?
 C53S C54S C34S C35S -142.3(9) . . . . ?
 C53S C54S C34S C33S -0.8(14) . . . . ?
 C53S C54S C55S C36S 142.4(9) . . . . ?
 C53S C54S C55S C56S -3.2(14) . . . . ?
 C53S C67S C66S C65S 147.6(9) . . . . ?
 C53S C67S C66S C51S 0.3(10) . . . . ?
 C40S C19S C18S C17S -155.4(8) . . . . ?
 C40S C19S C18S C37S -3.8(13) . . . . ?
 C40S C41S C21S C20S 0.2(10) . . . . ?
 C40S C41S C21S C22S -141.9(9) . . . . ?
 C40S C41S C42S C43S 137.1(10) . . . . ?
 C40S C41S C42S C60S -1.1(14) . . . . ?
 C40S C39S C38S C57S 143.1(9) . . . . ?
 C40S C39S C38S C37S -6.5(13) . . . . ?
 C28S C27S C9S C8S 150.1(9) . . . . ?
 C28S C27S C9S C10S 1.3(12) . . . . ?
 C28S C27S C26S C25S -156.0(9) . . . . ?
 C28S C27S C26S C47S -10.5(13) . . . . ?
 C28S C29S C30S C50S 1.6(10) . . . . ?
 C28S C29S C30S C31S 143.1(9) . . . . ?
 C56S C68S C69S C64S -138.6(9) . . . . ?
 C56S C68S C69S C70S 4.7(13) . . . . ?
 C56S C68S C67S C53S -4.4(13) . . . . ?
 C56S C68S C67S C66S 139.0(9) . . . . ?
 C56S C57S C58S C59S 147.1(9) . . . . ?
 C56S C57S C58S C70S 4.2(14) . . . . ?
 C56S C57S C38S C39S -148.5(9) . . . . ?
 C56S C57S C38S C37S 0.7(14) . . . . ?
 C25S C24S C23S C22S -142.3(9) . . . . ?
 C25S C24S C23S C43S -0.6(13) . . . . ?
 C25S C45S C46S C63S -141.5(9) . . . . ?
 C25S C45S C46S C47S 1.5(10) . . . . ?
 C25S C45S C44S C61S 136.8(9) . . . . ?
 C25S C45S C44S C43S -1.2(14) . . . . ?
 C18S C19S C40S C41S 146.8(9) . . . . ?
 C18S C19S C40S C39S 3.4(14) . . . . ?
 C18S C37S C38S C57S -139.3(9) . . . . ?
 C18S C37S C38S C39S 6.1(13) . . . . ?
 C47S C48S C49S C50S -154.5(8) . . . . ?
 C47S C48S C49S C28S -13.2(12) . . . . ?
 C48S C65S C66S C51S 4.7(12) . . . . ?
 C48S C65S C66S C67S -138.4(9) . . . . ?
 C48S C47S C26S C27S -1.8(13) . . . . ?
 C48S C47S C26S C25S 147.8(8) . . . . ?
 C48S C47S C46S C63S -3.6(13) . . . . ?
 C48S C47S C46S C45S -147.0(8) . . . . ?
 C3S C4S C15S C16S 142.9(9) . . . . ?
 C3S C4S C15S C14S -1.0(14) . . . . ?
 C3S C2S C10S C11S 0.1(10) . . . . ?
 C3S C2S C10S C9S -147.5(9) . . . . ?
 C3S C2S C1S C6S 4.6(13) . . . . ?
 C3S C2S C1S C7S 154.6(9) . . . . ?
 C3S C12S C13S C14S 1.5(13) . . . . ?
 C3S C12S C13S C31S -136.9(9) . . . . ?
 C49S C50S C51S C52S 139.2(9) . . . . ?
 C49S C50S C51S C66S 1.0(13) . . . . ?
 C49S C50S C30S C29S -2.3(10) . . . . ?
 C49S C50S C30S C31S -143.5(9) . . . . ?
 C49S C28S C29S C11S 143.6(9) . . . . ?
 C49S C28S C29S C30S -0.4(10) . . . . ?
 C8S C7S C22S C21S -143.5(9) . . . . ?
 C8S C7S C22S C23S -0.4(10) . . . . ?
 C8S C7S C1S C6S 138.6(9) . . . . ?
 C8S C7S C1S C2S -11.2(13) . . . . ?
 C8S C9S C10S C11S -155.0(9) . . . . ?
 C8S C9S C10S C2S -11.9(13) . . . . ?
 C8S C24S C23S C22S 1.3(10) . . . . ?
 C8S C24S C23S C43S 143.0(9) . . . . ?
 C16S C15S C14S C13S -137.6(9) . . . . ?
 C16S C15S C14S C33S -0.4(14) . . . . ?
 C16S C35S C34S C54S 142.0(9) . . . . ?
 C16S C35S C34S C33S 0.2(13) . . . . ?
 C11S C29S C30S C50S -142.1(9) . . . . ?
 C11S C29S C30S C31S -0.6(13) . . . . ?
 C11S C12S C13S C14S 137.2(9) . . . . ?
 C11S C12S C13S C31S -1.3(13) . . . . ?
 C57S C56S C55S C36S 13.4(13) . . . . ?
 C57S C56S C55S C54S 154.5(9) . . . . ?
 C57S C58S C59S C39S -0.9(11) . . . . ?
 C57S C58S C59S C60S -143.3(9) . . . . ?
 C57S C58S C70S C62S 139.0(9) . . . . ?
 C57S C58S C70S C69S -0.2(14) . . . . ?
 C41S C40S C39S C59S -1.1(13) . . . . ?
 C41S C40S C39S C38S -138.0(9) . . . . ?
 C41S C42S C43S C23S -0.5(14) . . . . ?
 C41S C42S C43S C44S -141.5(9) . . . . ?
 C41S C42S C60S C59S 0.5(14) . . . . ?
 C41S C42S C60S C61S 142.4(9) . . . . ?
 C58S C57S C38S C39S -1.8(10) . . . . ?
 C58S C57S C38S C37S 147.4(9) . . . . ?
 C58S C59S C39S C40S -141.6(9) . . . . ?
 C58S C59S C39S C38S -0.2(10) . . . . ?
 C58S C59S C60S C42S 137.6(9) . . . . ?
 C58S C59S C60S C61S 0.3(14) . . . . ?
 C21S C20S C19S C40S -0.6(10) . . . . ?
 C21S C20S C19S C18S -147.1(9) . . . . ?
 C21S C20S C6S C5S 156.3(8) . . . . ?
 C21S C20S C6S C1S 5.0(13) . . . . ?
 C21S C22S C23S C24S 142.2(9) . . . . ?
 C21S C22S C23S C43S 0.3(14) . . . . ?
 C21S C41S C42S C43S 0.0(14) . . . . ?
 C21S C41S C42S C60S -138.1(9) . . . . ?
 C54S C53S C67S C68S 5.3(13) . . . . ?
 C54S C53S C67S C66S -142.0(9) . . . . ?
 C54S C53S C52S C51S 142.1(9) . . . . ?
 C54S C53S C52S C32S -0.4(14) . . . . ?
 C54S C34S C33S C32S 0.6(14) . . . . ?
 C54S C34S C33S C14S -136.8(10) . . . . ?
 C9S C27S C28S C49S -140.1(9) . . . . ?
 C9S C27S C28S C29S 3.5(13) . . . . ?
 C9S C27S C26S C25S -5.2(13) . . . . ?
 C9S C27S C26S C47S 140.4(9) . . . . ?
 C9S C8S C24S C25S -4.1(13) . . . . ?
 C9S C8S C24S C23S -148.0(9) . . . . ?
 C4S C5S C6S C20S -155.1(8) . . . . ?
 C4S C5S C6S C1S -4.1(13) . . . . ?
 C4S C5S C17S C18S 146.0(8) . . . . ?
 C4S C5S C17S C16S -0.3(10) . . . . ?
 C4S C3S C2S C10S 142.9(9) . . . . ?
 C4S C3S C2S C1S -4.2(13) . . . . ?
 C4S C3S C12S C11S -141.6(9) . . . . ?
 C4S C3S C12S C13S -1.4(14) . . . . ?
 C4S C15S C14S C13S 1.2(14) . . . . ?
 C4S C15S C14S C33S 138.3(9) . . . . ?
 C17S C5S C6S C20S -12.4(13) . . . . ?
 C17S C5S C6S C1S 138.6(9) . . . . ?
 C17S C5S C4S C3S -142.1(9) . . . . ?
 C17S C5S C4S C15S 0.4(10) . . . . ?
 C17S C18S C37S C36S 0.6(13) . . . . ?
 C17S C18S C37S C38S 150.3(9) . . . . ?
 C17S C16S C15S C4S 0.2(10) . . . . ?
 C17S C16S C15S C14S 143.6(9) . . . . ?
 C17S C16S C35S C36S -1.7(13) . . . . ?
 C17S C16S C35S C34S -139.6(9) . . . . ?
 C67S C68S C69S C64S 12.0(13) . . . . ?
 C67S C68S C69S C70S 155.2(8) . . . . ?
 C67S C68S C56S C57S -151.1(8) . . . . ?
 C67S C68S C56S C55S -0.2(12) . . . . ?
 C67S C53S C54S C34S 138.6(9) . . . . ?
 C67S C53S C54S C55S -1.4(13) . . . . ?
 C67S C53S C52S C51S 0.1(10) . . . . ?
 C67S C53S C52S C32S -142.4(9) . . . . ?
 C2S C3S C4S C5S -0.4(14) . . . . ?
 C2S C3S C4S C15S -138.7(9) . . . . ?
 C2S C3S C12S C11S 1.7(10) . . . . ?
 C2S C3S C12S C13S 141.9(9) . . . . ?
 C26S C27S C28S C49S 11.0(13) . . . . ?
 C26S C27S C28S C29S 154.6(8) . . . . ?
 C26S C27S C9S C8S -0.2(13) . . . . ?
 C26S C27S C9S C10S -149.0(9) . . . . ?
 C26S C25S C24S C8S -1.4(13) . . . . ?
 C26S C25S C24S C23S 138.4(9) . . . . ?
 C26S C25S C45S C46S -0.4(10) . . . . ?
 C26S C25S C45S C44S -141.5(9) . . . . ?
 C26S C47S C48S C65S -137.0(9) . . . . ?
 C26S C47S C48S C49S 13.7(12) . . . . ?
 C26S C47S C46S C63S 141.4(9) . . . . ?
 C26S C47S C46S C45S -2.0(10) . . . . ?
 C59S C58S C70S C62S 0.6(14) . . . . ?
 C59S C58S C70S C69S -138.6(9) . . . . ?
 C59S C39S C38S C57S 1.2(10) . . . . ?
 C59S C39S C38S C37S -148.4(9) . . . . ?
 C15S C16S C17S C5S 0.0(10) . . . . ?
 C15S C16S C17S C18S -146.1(8) . . . . ?
 C15S C16S C35S C36S 137.5(9) . . . . ?
 C15S C16S C35S C34S -0.4(13) . . . . ?
 C15S C14S C13S C12S -1.5(14) . . . . ?
 C15S C14S C13S C31S 140.9(9) . . . . ?
 C15S C14S C33S C32S -141.7(9) . . . . ?
 C15S C14S C33S C34S 0.2(14) . . . . ?
 C39S C40S C41S C21S 143.1(9) . . . . ?
 C39S C40S C41S C42S 1.3(14) . . . . ?
 C39S C59S C60S C42S -0.3(14) . . . . ?
 C39S C59S C60S C61S -137.6(9) . . . . ?
 C70S C62S C61S C44S -136.9(9) . . . . ?
 C70S C62S C61S C60S 0.0(13) . . . . ?
 C70S C58S C59S C39S 141.9(9) . . . . ?
 C70S C58S C59S C60S -0.6(14) . . . . ?
 C37S C36S C35S C16S 5.9(13) . . . . ?
 C37S C36S C35S C34S 148.3(9) . . . . ?
 C37S C36S C55S C56S -1.4(13) . . . . ?
 C37S C36S C55S C54S -147.9(9) . . . . ?
 C37S C18S C17S C5S -138.2(9) . . . . ?
 C37S C18S C17S C16S 3.4(13) . . . . ?
 C29S C28S C49S C50S -1.1(10) . . . . ?
 C29S C28S C49S C48S -147.1(8) . . . . ?
 C29S C11S C10S C9S 5.2(13) . . . . ?
 C29S C11S C10S C2S -142.5(9) . . . . ?
 C29S C11S C12S C3S 141.1(9) . . . . ?
 C29S C11S C12S C13S 0.4(13) . . . . ?
 C29S C30S C31S C32S -136.9(9) . . . . ?
 C29S C30S C31S C13S -0.3(13) . . . . ?
 C10S C11S C29S C28S -0.2(13) . . . . ?
 C10S C11S C29S C30S 139.3(9) . . . . ?
 C10S C11S C12S C3S -1.7(10) . . . . ?
 C10S C11S C12S C13S -142.4(9) . . . . ?
 C10S C2S C1S C6S -138.4(9) . . . . ?
 C10S C2S C1S C7S 11.6(12) . . . . ?
 C38S C57S C58S C59S 1.7(11) . . . . ?
 C38S C57S C58S C70S -141.2(9) . . . . ?
 C24S C25S C26S C27S 6.1(14) . . . . ?
 C24S C25S C26S C47S -143.8(9) . . . . ?
 C24S C25S C45S C46S 142.6(9) . . . . ?
 C24S C25S C45S C44S 1.5(14) . . . . ?
 C24S C8S C9S C27S 4.8(13) . . . . ?
 C24S C8S C9S C10S 154.4(8) . . . . ?
 C24S C23S C43S C42S -136.3(9) . . . . ?
 C24S C23S C43S C44S 0.9(13) . . . . ?
 C35S C36S C37S C18S -5.2(13) . . . . ?
 C35S C36S C37S C38S -155.7(9) . . . . ?
 C35S C36S C55S C56S 147.6(8) . . . . ?
 C35S C36S C55S C54S 1.1(10) . . . . ?
 C35S C16S C17S C5S 143.3(9) . . . . ?
 C35S C16S C17S C18S -2.9(13) . . . . ?
 C35S C16S C15S C4S -142.9(9) . . . . ?
 C35S C16S C15S C14S 0.6(14) . . . . ?
 C35S C34S C33S C32S 137.3(9) . . . . ?
 C35S C34S C33S C14S 0.0(14) . . . . ?
 C34S C54S C55S C36S -1.4(10) . . . . ?
 C34S C54S C55S C56S -147.0(9) . . . . ?
 C55S C36S C37S C18S 139.8(9) . . . . ?
 C55S C36S C37S C38S -10.6(13) . . . . ?
 C55S C36S C35S C16S -142.8(9) . . . . ?
 C55S C36S C35S C34S -0.4(10) . . . . ?
 C55S C56S C57S C58S -154.7(9) . . . . ?
 C55S C56S C57S C38S -13.1(13) . . . . ?
 C55S C54S C34S C35S 1.2(10) . . . . ?
 C55S C54S C34S C33S 142.7(9) . . . . ?
 C42S C41S C21S C20S 142.7(9) . . . . ?
 C42S C41S C21S C22S 0.6(14) . . . . ?
 C1S C7S C22S C21S 5.0(14) . . . . ?
 C1S C7S C22S C23S 148.1(9) . . . . ?
 C1S C7S C8S C9S -0.8(14) . . . . ?
 C1S C7S C8S C24S -147.5(9) . . . . ?
 C1S C2S C10S C11S 147.6(8) . . . . ?
 C1S C2S C10S C9S 0.0(14) . . . . ?
 C12S C3S C4S C5S 139.3(9) . . . . ?
 C12S C3S C4S C15S 1.0(13) . . . . ?
 C12S C3S C2S C10S -1.1(10) . . . . ?
 C12S C3S C2S C1S -148.2(8) . . . . ?
 C12S C11S C29S C28S -139.0(9) . . . . ?
 C12S C11S C29S C30S 0.6(13) . . . . ?
 C12S C11S C10S C9S 148.6(9) . . . . ?
 C12S C11S C10S C2S 1.0(10) . . . . ?
 C12S C13S C31S C32S 142.6(9) . . . . ?
 C12S C13S C31S C30S 1.2(13) . . . . ?
 C52S C51S C66S C65S -147.8(8) . . . . ?
 C52S C51S C66S C67S -0.2(10) . . . . ?
 C52S C53S C54S C34S 0.7(14) . . . . ?
 C52S C53S C54S C55S -139.3(9) . . . . ?
 C52S C53S C67S C68S 147.0(9) . . . . ?
 C52S C53S C67S C66S -0.2(10) . . . . ?
 C52S C32S C33S C34S -0.3(14) . . . . ?
 C52S C32S C33S C14S 141.8(9) . . . . ?
 C52S C32S C31S C13S -141.5(9) . . . . ?
 C52S C32S C31S C30S 0.2(14) . . . . ?
 C14S C13S C31S C32S 0.3(10) . . . . ?
 C14S C13S C31S C30S -141.1(9) . . . . ?
 C45S C25S C26S C27S 149.1(9) . . . . ?
 C45S C25S C26S C47S -0.9(10) . . . . ?
 C45S C25S C24S C8S -140.4(9) . . . . ?
 C45S C25S C24S C23S -0.6(13) . . . . ?
 C45S C44S C43S C42S 141.8(9) . . . . ?
 C45S C44S C43S C23S 0.0(14) . . . . ?
 C23S C22S C21S C20S -138.1(9) . . . . ?
 C23S C22S C21S C41S -0.8(14) . . . . ?
 C13S C14S C33S C32S 0.1(11) . . . . ?
 C13S C14S C33S C34S 142.0(9) . . . . ?
 C46S C63S C62S C70S 141.9(9) . . . . ?
 C46S C63S C62S C61S 0.0(13) . . . . ?
 C46S C47S C48S C65S 4.0(12) . . . . ?
 C46S C47S C48S C49S 154.7(8) . . . . ?
 C46S C47S C26S C27S -147.9(9) . . . . ?
 C46S C47S C26S C25S 1.8(10) . . . . ?
 C46S C45S C44S C61S 0.9(13) . . . . ?
 C46S C45S C44S C43S -137.1(10) . . . . ?
 C66S C65S C48S C47S 150.2(8) . . . . ?
 C66S C65S C48S C49S -0.2(12) . . . . ?
 C66S C51S C52S C53S 0.1(10) . . . . ?
 C66S C51S C52S C32S 143.3(9) . . . . ?
 C30S C50S C51S C52S -1.3(13) . . . . ?
 C30S C50S C51S C66S -139.5(9) . . . . ?
 C30S C50S C49S C28S 2.1(10) . . . . ?
 C30S C50S C49S C48S 147.8(8) . . . . ?
 C33S C32S C52S C51S -137.6(9) . . . . ?
 C33S C32S C52S C53S 0.1(14) . . . . ?
 C33S C32S C31S C13S -0.2(10) . . . . ?
 C33S C32S C31S C30S 141.5(9) . . . . ?
 C33S C14S C13S C12S -142.6(9) . . . . ?
 C33S C14S C13S C31S -0.3(11) . . . . ?
 C61S C62S C70S C69S 142.8(9) . . . . ?
 C61S C62S C70S C58S -0.3(13) . . . . ?
 C61S C44S C43S C42S -1.2(10) . . . . ?
 C61S C44S C43S C23S -143.0(9) . . . . ?
 C31S C32S C52S C51S -0.5(13) . . . . ?
 C31S C32S C52S C53S 137.3(9) . . . . ?
 C31S C32S C33S C34S -142.1(9) . . . . ?
 C31S C32S C33S C14S 0.0(10) . . . . ?
 C44S C45S C46S C63S -0.5(13) . . . . ?
 C44S C45S C46S C47S 142.5(9) . . . . ?
 C44S C61S C60S C59S 140.9(9) . . . . ?
 C44S C61S C60S C42S -0.6(11) . . . . ?
 C43S C42S C60S C59S -142.0(9) . . . . ?
 C43S C42S C60S C61S -0.2(11) . . . . ?
 C60S C59S C39S C40S 0.6(14) . . . . ?
 C60S C59S C39S C38S 142.0(9) . . . . ?
 C60S C42S C43S C23S 141.8(9) . . . . ?
 C60S C42S C43S C44S 0.8(11) . . . . ?
 C60S C61S C44S C45S -142.2(9) . . . . ?
 C60S C61S C44S C43S 1.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




#==============================================================================

#     End of CIF

#==============================================================================


 
data_TTF6_C60
_audit_creation_date              2014-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.23 svn.r3114 for OlexSys, GUI svn.r4973)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF6C60
_chemical_formula_moiety          'C26 H16 N4 S8, 2(C6 H5 Cl), 2(C60)'
_chemical_formula_sum             'C158 H26 Cl2 N4 S8'
_chemical_formula_weight          2307.21
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    10.439(4)
_cell_length_b                    10.466(4)
_cell_length_c                    42.064(18)
_cell_angle_alpha                 83.276(15)
_cell_angle_beta                  83.192(15)
_cell_angle_gamma                 79.164(17)
_cell_volume                      4461(3)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     7672
_cell_measurement_temperature     113
_cell_measurement_theta_max       27.3
_cell_measurement_theta_min       1.5
_shelx_estimated_absorpt_T_max    0.936
_shelx_estimated_absorpt_T_min    0.936
_exptl_absorpt_coefficient_mu     0.337
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.556
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear light black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    light
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.718
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ''not measured''
_exptl_crystal_description        block
_exptl_crystal_F_000              2328
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1248
_diffrn_reflns_av_unetI/netI      0.2907
_diffrn_reflns_Laue_measured_fraction_full 0.769
_diffrn_reflns_Laue_measured_fraction_max 0.764
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        51
_diffrn_reflns_limit_l_min        -51
_diffrn_reflns_number             22608
_diffrn_reflns_point_group_measured_fraction_full 0.769
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.023
_diffrn_reflns_theta_min          1.470
_diffrn_ambient_temperature       113
_diffrn_detector                  CCD
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_details
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9173
	          2theta: -20.0084
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9173
	          2theta: -20.0084
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9173
	          2theta: -20.0084
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type   'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method        'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type        d*Trek
_diffrn_orient_matrix_UB_11       0.062679
_diffrn_orient_matrix_UB_12       -0.075227
_diffrn_orient_matrix_UB_13       0.004410
_diffrn_orient_matrix_UB_21       0.013869
_diffrn_orient_matrix_UB_22       0.028624
_diffrn_orient_matrix_UB_23       -0.092424
_diffrn_orient_matrix_UB_31       0.014962
_diffrn_orient_matrix_UB_32       0.016138
_diffrn_orient_matrix_UB_33       0.009716
_diffrn_radiation_monochromator   Multilayer
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71075
_diffrn_source                    'Rotating Anode'
_diffrn_source_current            24.0
_diffrn_source_power              1.2
_diffrn_source_voltage            50.0
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4986
_reflns_number_total              13413
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          0.880
_refine_diff_density_min          -0.682
_refine_diff_density_rms          0.148
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.092
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1438
_refine_ls_number_reflns          13413
_refine_ls_number_restraints      1040
_refine_ls_R_factor_all           0.1776
_refine_ls_R_factor_gt            0.1195
_refine_ls_restrained_S_all       1.085
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2620
_refine_ls_wR_factor_ref          0.2790
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16B-C4B
 2.84 with sigma of 0.02
 C18B-C15B
 2.84 with sigma of 0.02
 C3B-C17B
 2.84 with sigma of 0.02
 C33B-C30B
 2.84 with sigma of 0.02
 C14B-C31B
 2.84 with sigma of 0.02
 C13B-C32B
 2.84 with sigma of 0.02
 C33B-C51B
 2.84 with sigma of 0.02
 C32B-C35B
 2.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(S8) \\sim Ueq,
Uanis(S6) \\sim Ueq, Uanis(S5) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S3) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S2)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C43A) \\sim Ueq,
Uanis(C53B) \\sim Ueq, Uanis(C52B) \\sim Ueq, Uanis(C51B) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C43B) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C23B) \\sim Ueq,
Uanis(C24B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C49B) \\sim Ueq,
Uanis(C50B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C48B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C16B) \\sim Ueq, Uanis(C5B)
\\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C2B) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C37B)
\\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C36B) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(Cl1S) \\sim Ueq, Uanis(C4S) \\sim Ueq, Uanis(C6S) \\sim Ueq, Uanis(C3S)
\\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C5S) \\sim Ueq,
Uanis(Cl2S) \\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C7S) \\sim Ueq, Uanis(C11S)
\\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C9S) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C25A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(C59A) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C11A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C58B) \\sim Ueq, Uanis(C57B) \\sim Ueq, Uanis(C56B) \\sim Ueq,
Uanis(C60B) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C40B) \\sim Ueq,
Uanis(C39B) \\sim Ueq, Uanis(C54B) \\sim Ueq, Uanis(C55B) \\sim Ueq,
Uanis(C41B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C21B)
\\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C8B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C26B)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C22A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C34A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C31A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C19A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C35A) \\sim Ueq, Uanis(C46B) \\sim Ueq,
Uanis(C45B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C47B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C34B) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C9(H9), C11(H11), C26(H26), C15(H15), C14(H14), C13(H13),
 C19(H19), C20(H20), C25(H25), C8(H8), C16(H16), C24(H24), C18(H18), C21(H21),
 C4S(H4S), C6S(H6S), C3S(H3S), C2S(H2S), C5S(H5S), C12S(H12S), C8S(H8S),
 C9S(H9S), C10S(H10S), C11S(H11S)
4.b Fitted pentagon refined as free rotating group:
 C58B(C57B,C56B,C60B,C59B), C40B(C39B,C54B,C55B,C41B), C7B(C22B,C21B,C20B,C6B),
  C25B(C8B,C9B,C10B,C26B), C1B(C2B,C3B,C4B,C5B), C48B(C31B,C32B,C50B,C49B),
 C24B(C23B,C42B,C43B,C44B), C19B(C18B,C17B,C37B,C38B), C13B(C12B,C11B,C29B,
 C30B), C36B(C35B,C51B,C52B,C53B), C46B(C45B,C27B,C28B,C47B)
4.c Fitted hexagon refined as free rotating group:
 C12S(C7S,C8S,C9S,C10S,C11S)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S 0.9865(3) 0.7190(3) 0.30915(7) 0.0250(7) Uani 1 1 d . U . . .
 S2 S 1.1715(3) 0.9036(3) 0.30871(7) 0.0270(7) Uani 1 1 d . U . . .
 S3 S 1.1715(3) 0.8436(3) 0.38608(6) 0.0229(7) Uani 1 1 d . U . . .
 S4 S 0.9866(3) 0.6605(3) 0.38627(7) 0.0250(7) Uani 1 1 d . U . . .
 S5 S 0.9896(3) 0.7534(3) 0.23686(7) 0.0259(7) Uani 1 1 d . U . . .
 S6 S 1.1924(3) 0.9560(3) 0.23637(7) 0.0250(7) Uani 1 1 d . U . . .
 S8 S 1.0266(3) 0.5454(3) 0.45434(7) 0.0273(7) Uani 1 1 d . U . . .
 S7 S 1.2321(3) 0.7491(3) 0.45408(7) 0.0288(7) Uani 1 1 d . U . . .
 C7 C 1.0152(11) 0.5831(12) 0.2384(3) 0.021(2) Uani 1 1 d . U . . .
 C2 C 1.0527(11) 0.7859(12) 0.2713(2) 0.022(2) Uani 1 1 d . U . . .
 C10 C 1.1342(11) 0.3689(12) 0.2527(3) 0.024(3) Uani 1 1 d . U . . .
 H10 H 1.2002 0.3146 0.2633 0.028 Uiso 1 1 calc R . . . .
 C4 C 1.0788(11) 0.7688(11) 0.3638(3) 0.020(2) Uani 1 1 d . U . . .
 N1 N 0.9575(13) 0.4015(14) 0.2182(3) 0.045(3) Uani 1 1 d . U . . .
 C6 C 1.0564(11) 0.6622(13) 0.4220(3) 0.025(3) Uani 1 1 d . U . . .
 N2 N 1.5615(11) 1.0120(12) 0.2191(3) 0.035(3) Uani 1 1 d . U . . .
 C1 C 1.0811(11) 0.7901(12) 0.3313(3) 0.022(3) Uani 1 1 d . U . . .
 C23 C 0.7947(13) 0.4863(14) 0.4786(3) 0.031(3) Uani 1 1 d . U . . .
 H23 H 0.8467 0.4049 0.4828 0.037 Uiso 1 1 calc R . . . .
 C5 C 1.1408(12) 0.7454(13) 0.4223(3) 0.026(3) Uani 1 1 d . U . . .
 C12 C 1.3632(11) 0.9280(12) 0.2383(3) 0.021(2) Uani 1 1 d . U . . .
 C9 C 1.0562(13) 0.3172(15) 0.2349(3) 0.036(3) Uani 1 1 d . U . . .
 H9 H 1.0685 0.2273 0.2338 0.043 Uiso 1 1 calc R . . . .
 N3 N 1.0431(13) 1.1213(13) 0.4645(3) 0.045(3) Uani 1 1 d . U . . .
 C11 C 1.1124(11) 0.5013(13) 0.2544(3) 0.025(3) Uani 1 1 d . U . . .
 H11 H 1.1638 0.5367 0.2664 0.029 Uiso 1 1 calc R . . . .
 C26 C 0.7812(13) 0.7040(14) 0.4556(3) 0.036(3) Uani 1 1 d . U . . .
 H26 H 0.8194 0.7720 0.4447 0.044 Uiso 1 1 calc R . . . .
 N4 N 0.6665(11) 0.5003(12) 0.4883(3) 0.034(3) Uani 1 1 d . U . . .
 C17 C 1.1853(11) 0.9097(12) 0.4642(3) 0.022(2) Uani 1 1 d . U . . .
 C15 C 1.5658(12) 0.8013(13) 0.2514(3) 0.029(3) Uani 1 1 d . U . . .
 H15 H 1.6135 0.7280 0.2620 0.035 Uiso 1 1 calc R . . . .
 C14 C 1.6255(13) 0.8921(14) 0.2343(3) 0.034(3) Uani 1 1 d . U . . .
 H14 H 1.7166 0.8759 0.2320 0.041 Uiso 1 1 calc R . . . .
 C22 C 0.8533(12) 0.5852(12) 0.4627(3) 0.023(3) Uani 1 1 d . U . . .
 C13 C 1.4293(12) 1.0267(12) 0.2221(3) 0.027(3) Uani 1 1 d . U . . .
 H13 H 1.3806 1.1037 0.2134 0.032 Uiso 1 1 calc R . . . .
 C19 C 1.1328(14) 1.1513(14) 0.4845(3) 0.034(3) Uani 1 1 d . U . . .
 H19 H 1.1181 1.2355 0.4908 0.041 Uiso 1 1 calc R . . . .
 C20 C 1.2318(13) 1.0713(14) 0.4943(3) 0.031(3) Uani 1 1 d . U . . .
 H20 H 1.2820 1.0956 0.5086 0.038 Uiso 1 1 calc R . . . .
 C25 C 0.6445(13) 0.7216(15) 0.4655(3) 0.034(3) Uani 1 1 d . U . . .
 H25 H 0.5904 0.8017 0.4612 0.041 Uiso 1 1 calc R . . . .
 C8 C 0.9361(12) 0.5279(12) 0.2216(3) 0.024(3) Uani 1 1 d . U . . .
 H8 H 0.8659 0.5817 0.2124 0.029 Uiso 1 1 calc R . . . .
 C16 C 1.4309(11) 0.8192(12) 0.2531(2) 0.022(2) Uani 1 1 d . U . . .
 H16 H 1.3866 0.7560 0.2643 0.027 Uiso 1 1 calc R . . . .
 C3 C 1.1345(12) 0.8700(13) 0.2710(3) 0.028(3) Uani 1 1 d . U . . .
 C24 C 0.5957(13) 0.6185(14) 0.4813(3) 0.032(3) Uani 1 1 d . U . . .
 H24 H 0.5063 0.6307 0.4878 0.038 Uiso 1 1 calc R . . . .
 C18 C 1.0717(12) 0.9929(13) 0.4550(3) 0.029(3) Uani 1 1 d . U . . .
 H18 H 1.0158 0.9643 0.4428 0.035 Uiso 1 1 calc R . . . .
 C21 C 1.2624(15) 0.9545(16) 0.4840(3) 0.040(3) Uani 1 1 d . U . . .
 H21 H 1.3381 0.8995 0.4901 0.047 Uiso 1 1 calc R . . . .
 Cl1S Cl 0.8840(3) 0.0811(3) 0.21477(8) 0.0326(7) Uani 1 1 d . U . . .
 C4S C 0.9938(14) 0.0618(14) 0.1083(3) 0.037(3) Uani 1 1 d . U . . .
 H4S H 1.0142 0.0603 0.0862 0.045 Uiso 1 1 calc R . . . .
 C6S C 1.0226(13) 0.1337(14) 0.1586(3) 0.034(3) Uani 1 1 d . U . . .
 H6S H 1.0670 0.1790 0.1702 0.041 Uiso 1 1 calc R . . . .
 C3S C 0.8996(13) -0.0068(14) 0.1249(3) 0.033(3) Uani 1 1 d . U . . .
 H3S H 0.8560 -0.0540 0.1137 0.040 Uiso 1 1 calc R . . . .
 C2S C 0.8705(14) -0.0057(14) 0.1574(3) 0.037(3) Uani 1 1 d . U . . .
 H2S H 0.8123 -0.0564 0.1685 0.045 Uiso 1 1 calc R . . . .
 C1S C 0.9283(13) 0.0711(14) 0.1733(3) 0.030(3) Uani 1 1 d . U . . .
 C5S C 1.0532(15) 0.1292(16) 0.1250(3) 0.043(4) Uani 1 1 d . U . . .
 H5S H 1.1167 0.1747 0.1143 0.052 Uiso 1 1 calc R . . . .
 Cl2S Cl 0.8047(6) 0.0451(6) 0.03726(13) 0.0829(17) Uani 1 1 d . U . . .
 C12S C 0.7826(10) -0.0810(11) -0.0117(3) 0.059(5) Uani 1 1 d . U . . .
 H12S H 0.7126 -0.0139 -0.0158 0.070 Uiso 1 1 calc R . . . .
 C7S C 0.8539(12) -0.0799(11) 0.0141(2) 0.054(4) Uani 1 1 d G U . . .
 C8S C 0.9585(11) -0.1802(13) 0.0202(2) 0.069(5) Uani 1 1 d G U . . .
 H8S H 1.0062 -0.1795 0.0375 0.083 Uiso 1 1 calc R . . . .
 C9S C 0.9919(11) -0.2814(11) 0.0005(3) 0.085(7) Uani 1 1 d G U . . .
 H9S H 1.0619 -0.3485 0.0046 0.102 Uiso 1 1 calc R . . . .
 C10S C 0.9206(13) -0.2824(11) -0.0253(3) 0.072(6) Uani 1 1 d G U . . .
 H10S H 0.9430 -0.3502 -0.0386 0.086 Uiso 1 1 calc R . . . .
 C11S C 0.8160(12) -0.1822(13) -0.0315(2) 0.067(5) Uani 1 1 d G U . . .
 H11S H 0.7683 -0.1829 -0.0487 0.080 Uiso 1 1 calc R . . . .
 C45A C 0.3151(13) 0.1893(16) 0.3229(3) 0.038(3) Uani 1 1 d . U . . .
 C47A C 0.2693(15) 0.1856(17) 0.3802(3) 0.044(4) Uani 1 1 d . U . . .
 C25A C 0.4187(18) 0.395(2) 0.2875(4) 0.059(5) Uani 1 1 d . U . . .
 C6A C 0.7338(18) 0.4861(19) 0.2992(4) 0.056(4) Uani 1 1 d . U . . .
 C42A C 0.6429(17) 0.0933(17) 0.2870(4) 0.049(4) Uani 1 1 d . U . . .
 C10A C 0.3458(19) 0.532(2) 0.3291(5) 0.063(5) Uani 1 1 d . U . . .
 C59A C 0.4722(16) -0.0220(16) 0.3894(4) 0.046(4) Uani 1 1 d . U . . .
 C56A C 0.6479(16) -0.0665(16) 0.3464(4) 0.048(4) Uani 1 1 d . U . . .
 C20A C 0.8408(15) 0.3823(18) 0.3041(4) 0.048(4) Uani 1 1 d . U . . .
 C11A C 0.3123(15) 0.5268(18) 0.3611(4) 0.051(4) Uani 1 1 d . U . . .
 C18A C 0.8490(14) 0.4297(17) 0.3586(4) 0.042(4) Uani 1 1 d . U . . .
 C38A C 0.9294(17) 0.214(2) 0.3475(5) 0.066(5) Uani 1 1 d . U . . .
 C8A C 0.5140(17) 0.4889(17) 0.2872(3) 0.049(4) Uani 1 1 d . U . . .
 C13A C 0.410(2) 0.488(2) 0.4110(5) 0.070(5) Uani 1 1 d . U . . .
 C17A C 0.8511(15) 0.3469(18) 0.3884(4) 0.048(4) Uani 1 1 d . U . . .
 C57A C 0.5196(16) -0.0211(17) 0.3331(4) 0.049(4) Uani 1 1 d . U . . .
 C37A C 0.8960(15) 0.2132(19) 0.3825(4) 0.052(4) Uani 1 1 d . U . . .
 C34A C 0.6986(15) 0.2695(16) 0.4318(3) 0.042(4) Uani 1 1 d . U . . .
 C49A C 0.4268(18) 0.0601(18) 0.4130(4) 0.056(4) Uani 1 1 d . U . . .
 C24A C 0.4712(15) 0.2703(17) 0.2795(3) 0.042(3) Uani 1 1 d . U . . .
 C27A C 0.2663(15) 0.3279(19) 0.3308(4) 0.053(4) Uani 1 1 d . U . . .
 C54A C 0.8485(14) 0.0141(14) 0.3515(3) 0.037(3) Uani 1 1 d . U . . .
 C30A C 0.3172(17) 0.3988(19) 0.4097(4) 0.059(5) Uani 1 1 d . U . . .
 C40A C 0.8469(15) 0.1481(16) 0.3028(3) 0.046(4) Uani 1 1 d . U . . .
 C21A C 0.8159(14) 0.2726(17) 0.2886(3) 0.047(4) Uani 1 1 d . U . . .
 C46A C 0.3119(15) 0.1071(17) 0.3530(4) 0.048(4) Uani 1 1 d . U . . .
 C7A C 0.6437(17) 0.4391(19) 0.2794(4) 0.054(4) Uani 1 1 d . U . . .
 C14A C 0.5261(16) 0.4528(17) 0.4241(4) 0.051(4) Uani 1 1 d . U . . .
 C48A C 0.3257(17) 0.1572(19) 0.4069(4) 0.056(4) Uani 1 1 d . U . . .
 C52A C 0.695(2) -0.028(2) 0.3999(5) 0.067(5) Uani 1 1 d . U . . .
 C31A C 0.3559(17) 0.277(2) 0.4244(4) 0.060(5) Uani 1 1 d . U . . .
 C33A C 0.5553(17) 0.3117(19) 0.4390(3) 0.052(4) Uani 1 1 d . U . . .
 C3A C 0.6523(18) 0.5584(18) 0.3796(4) 0.052(4) Uani 1 1 d . U . . .
 C23A C 0.6030(16) 0.2278(18) 0.2739(3) 0.048(4) Uani 1 1 d . U . . .
 C50A C 0.5278(16) 0.0973(17) 0.4325(3) 0.046(4) Uani 1 1 d . U . . .
 C19A C 0.8941(14) 0.3527(17) 0.3316(4) 0.043(4) Uani 1 1 d . U . . .
 C41A C 0.7589(17) 0.0478(18) 0.3028(4) 0.054(4) Uani 1 1 d . U . . .
 C53A C 0.8157(16) 0.0078(17) 0.3844(4) 0.049(4) Uani 1 1 d . U . . .
 C36A C 0.8433(17) 0.1178(19) 0.4006(4) 0.056(4) Uani 1 1 d . U . . .
 C44A C 0.4087(15) 0.1655(16) 0.2986(3) 0.042(4) Uani 1 1 d . U . . .
 C39A C 0.907(2) 0.119(2) 0.3322(6) 0.080(6) Uani 1 1 d . U . . .
 C60A C 0.6237(19) -0.0686(18) 0.3827(4) 0.057(5) Uani 1 1 d . U . . .
 C12A C 0.402(2) 0.573(2) 0.3809(5) 0.068(5) Uani 1 1 d . U . . .
 C22A C 0.6878(16) 0.3185(17) 0.2734(3) 0.046(4) Uani 1 1 d . U . . .
 C16A C 0.7526(16) 0.3679(17) 0.4130(3) 0.046(4) Uani 1 1 d . U . . .
 C29A C 0.259(2) 0.424(2) 0.3813(5) 0.079(6) Uani 1 1 d . U . . .
 C58A C 0.4201(15) 0.0034(16) 0.3586(4) 0.043(4) Uani 1 1 d . U . . .
 C28A C 0.2346(16) 0.325(2) 0.3651(5) 0.059(5) Uani 1 1 d . U . . .
 C55A C 0.760(2) -0.024(2) 0.3311(5) 0.069(5) Uani 1 1 d . U . . .
 C5A C 0.6861(17) 0.5640(18) 0.3224(4) 0.052(4) Uani 1 1 d . U . . .
 C58B C 0.5279(13) 0.7926(15) 0.0484(3) 0.087(6) Uani 1 1 d . U . . .
 C57B C 0.4899(10) 0.8765(12) 0.0734(3) 0.059(5) Uani 1 1 d G U . . .
 C56B C 0.5973(12) 0.8637(11) 0.0920(2) 0.048(4) Uani 1 1 d G U . . .
 C60B C 0.7016(9) 0.7719(12) 0.0786(3) 0.048(4) Uani 1 1 d G U . . .
 C59B C 0.6587(13) 0.7279(12) 0.0517(3) 0.064(5) Uani 1 1 d G U . . .
 C40B C 0.4394(10) 0.7931(14) 0.1710(3) 0.064(5) Uani 1 1 d . U . . .
 C39B C 0.5694(12) 0.7265(12) 0.1745(2) 0.052(4) Uani 1 1 d G U . . .
 C54B C 0.6515(9) 0.7685(12) 0.1475(3) 0.048(4) Uani 1 1 d G U . . .
 C55B C 0.5723(12) 0.8612(12) 0.1273(2) 0.054(4) Uani 1 1 d G U . . .
 C41B C 0.4412(10) 0.8764(13) 0.1419(3) 0.077(6) Uani 1 1 d G U . . .
 C7B C 0.1833(12) 0.6196(17) 0.1651(3) 0.071(5) Uani 1 1 d . U . . .
 C22B C 0.2267(15) 0.7411(13) 0.1635(3) 0.086(6) Uani 1 1 d G U . . .
 C21B C 0.3352(15) 0.7230(14) 0.1820(4) 0.082(6) Uani 1 1 d G U . . .
 C20B C 0.3590(13) 0.5903(16) 0.1950(3) 0.067(5) Uani 1 1 d G U . . .
 C6B C 0.2651(16) 0.5264(13) 0.1846(4) 0.089(7) Uani 1 1 d G U . . .
 C25B C 0.1469(13) 0.6653(9) 0.1091(3) 0.063(5) Uani 1 1 d . U . . .
 C8B C 0.1426(11) 0.5746(12) 0.1369(2) 0.053(4) Uani 1 1 d G U . . .
 C9B C 0.1774(11) 0.4467(10) 0.1268(3) 0.045(4) Uani 1 1 d G U . . .
 C10B C 0.2032(13) 0.4584(12) 0.0928(3) 0.060(5) Uani 1 1 d G U . . .
 C26B C 0.1844(14) 0.5935(14) 0.0818(2) 0.072(5) Uani 1 1 d G U . . .
 C1B C 0.2550(8) 0.3611(11) 0.1498(2) 0.037(3) Uani 1 1 d . U . . .
 C2B C 0.3582(11) 0.2688(10) 0.1362(2) 0.045(4) Uani 1 1 d G U . . .
 C3B C 0.4659(9) 0.2538(11) 0.1548(3) 0.063(5) Uani 1 1 d DG U . . .
 C4B C 0.4292(11) 0.3368(14) 0.1800(2) 0.079(6) Uani 1 1 d DG U . . .
 C5B C 0.2989(11) 0.4031(11) 0.1769(2) 0.060(5) Uani 1 1 d G U . . .
 C16B C 0.6938(17) 0.303(2) 0.1500(5) 0.081(6) Uani 1 1 d D U . . .
 C33B C 0.7359(17) 0.3053(17) 0.0925(5) 0.075(6) Uani 1 1 d D U . . .
 C48B C 0.6014(14) 0.5300(14) 0.0334(3) 0.066(5) Uani 1 1 d . U . . .
 C31B C 0.6249(13) 0.3983(13) 0.0472(3) 0.064(5) Uani 1 1 d DG U . . .
 C32B C 0.7313(13) 0.3830(13) 0.0662(3) 0.087(7) Uani 1 1 d DG U . . .
 C50B C 0.7735(13) 0.5052(17) 0.0642(4) 0.087(7) Uani 1 1 d G U . . .
 C49B C 0.6933(17) 0.5961(12) 0.0439(4) 0.117(9) Uani 1 1 d G U . . .
 C15B C 0.593(2) 0.2348(18) 0.1366(4) 0.066(5) Uani 1 1 d D U . . .
 C24B C 0.1869(14) 0.7857(17) 0.1084(4) 0.090(7) Uani 1 1 d . U . . .
 C23B C 0.2288(17) 0.8216(18) 0.1365(3) 0.084(7) Uani 1 1 d G U . . .
 C42B C 0.3333(17) 0.8915(17) 0.1269(3) 0.111(9) Uani 1 1 d G U . . .
 C43B C 0.3560(13) 0.8988(14) 0.0928(3) 0.059(5) Uani 1 1 d G U . . .
 C44B C 0.2656(15) 0.8334(16) 0.0814(3) 0.072(6) Uani 1 1 d G U . . .
 C19B C 0.4795(13) 0.5196(15) 0.1982(3) 0.064(5) Uani 1 1 d . U . . .
 C18B C 0.5192(14) 0.3887(13) 0.1904(3) 0.080(6) Uani 1 1 d DG U . . .
 C17B C 0.6505(13) 0.3748(13) 0.1759(4) 0.068(5) Uani 1 1 d DG U . . .
 C37B C 0.6919(13) 0.4971(17) 0.1748(5) 0.178(17) Uani 1 1 d G U . . .
 C38B C 0.5863(18) 0.5866(12) 0.1886(4) 0.083(6) Uani 1 1 d G U . . .
 C13B C 0.5146(10) 0.2544(12) 0.0857(3) 0.084(7) Uani 1 1 d D U . . .
 C12B C 0.3840(12) 0.2704(13) 0.1006(3) 0.055(4) Uani 1 1 d G U . . .
 C11B C 0.3044(9) 0.3641(13) 0.0808(3) 0.059(5) Uani 1 1 d G U . . .
 C29B C 0.3859(11) 0.4060(12) 0.0536(2) 0.052(4) Uani 1 1 d G U . . .
 C30B C 0.5157(10) 0.3382(13) 0.0566(3) 0.057(4) Uani 1 1 d DG U . . .
 C36B C 0.7736(13) 0.5411(13) 0.1478(2) 0.062(5) Uani 1 1 d . U . . .
 C35B C 0.8128(12) 0.4643(9) 0.1215(3) 0.067(5) Uani 1 1 d DG U . . .
 C51B C 0.8174(11) 0.5504(11) 0.0929(2) 0.055(4) Uani 1 1 d DG U . . .
 C52B C 0.7810(11) 0.6805(9) 0.1014(2) 0.040(3) Uani 1 1 d G U . . .
 C53B C 0.7540(12) 0.6748(11) 0.1354(2) 0.058(5) Uani 1 1 d G U . . .
 C43A C 0.5115(18) 0.0546(18) 0.3039(4) 0.055(4) Uani 1 1 d . U . . .
 C15A C 0.6483(17) 0.4863(17) 0.4076(4) 0.046(4) Uani 1 1 d . U . . .
 C51A C 0.638(2) 0.054(2) 0.4241(5) 0.077(6) Uani 1 1 d . U . . .
 C32A C 0.4762(17) 0.2296(18) 0.4390(4) 0.053(4) Uani 1 1 d . U . . .
 C14B C 0.603(3) 0.228(2) 0.1045(5) 0.092(7) Uani 1 1 d D U . . .
 C35A C 0.747(2) 0.153(2) 0.4254(5) 0.068(5) Uani 1 1 d . U . . .
 C46B C 0.4409(18) 0.7393(15) 0.0378(5) 0.117(10) Uani 1 1 d . U . . .
 C45B C 0.3111(17) 0.7587(16) 0.0532(5) 0.086(7) Uani 1 1 d G U . . .
 C27B C 0.2660(14) 0.638(2) 0.0565(5) 0.143(13) Uani 1 1 d G U . . .
 C28B C 0.3679(18) 0.5433(14) 0.0430(4) 0.088(7) Uani 1 1 d G U . . .
 C47B C 0.4760(14) 0.6062(16) 0.0315(3) 0.062(5) Uani 1 1 d G U . . .
 C4A C 0.7470(15) 0.5417(15) 0.3528(3) 0.039(3) Uani 1 1 d . U . . .
 C9A C 0.467(2) 0.569(2) 0.3122(5) 0.067(5) Uani 1 1 d . U . . .
 C1A C 0.5458(17) 0.6100(17) 0.3310(4) 0.051(4) Uani 1 1 d . U . . .
 C26A C 0.3212(17) 0.425(2) 0.3122(4) 0.056(4) Uani 1 1 d . U . . .
 C2A C 0.5237(18) 0.6079(19) 0.3663(5) 0.058(5) Uani 1 1 d . U . . .
 C34B C 0.770(2) 0.334(2) 0.1194(6) 0.080(6) Uani 1 1 d . U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 C2 1.780(10) . ?
 S1 C1 1.746(13) . ?
 S2 C1 1.774(11) . ?
 S2 C3 1.766(12) . ?
 S3 C4 1.761(12) . ?
 S3 C5 1.766(12) . ?
 S4 C4 1.746(11) . ?
 S4 C6 1.748(12) . ?
 S5 C7 1.746(13) . ?
 S5 C2 1.752(12) . ?
 S6 C12 1.761(12) . ?
 S6 C3 1.727(11) . ?
 S8 C6 1.761(12) . ?
 S8 C22 1.781(12) . ?
 S7 C5 1.740(13) . ?
 S7 C17 1.748(13) . ?
 C7 C11 1.385(16) . ?
 C7 C8 1.389(17) . ?
 C2 C3 1.335(18) . ?
 C10 H10 0.9300 . ?
 C10 C9 1.387(19) . ?
 C10 C11 1.370(18) . ?
 C4 C1 1.358(16) . ?
 N1 C9 1.421(19) . ?
 N1 C8 1.321(18) . ?
 C6 C5 1.352(17) . ?
 N2 C14 1.425(19) . ?
 N2 C13 1.352(16) . ?
 C23 H23 0.9300 . ?
 C23 N4 1.338(16) . ?
 C23 C22 1.368(16) . ?
 C12 C13 1.414(15) . ?
 C12 C16 1.348(17) . ?
 C9 H9 0.9300 . ?
 N3 C19 1.429(19) . ?
 N3 C18 1.415(18) . ?
 C11 H11 0.9300 . ?
 C26 H26 0.9300 . ?
 C26 C22 1.348(19) . ?
 C26 C25 1.421(18) . ?
 N4 C24 1.336(18) . ?
 C17 C18 1.398(17) . ?
 C17 C21 1.397(18) . ?
 C15 H15 0.9300 . ?
 C15 C14 1.329(18) . ?
 C15 C16 1.379(17) . ?
 C14 H14 0.9300 . ?
 C13 H13 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C20 1.278(19) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.31(2) . ?
 C25 H25 0.9300 . ?
 C25 C24 1.350(18) . ?
 C8 H8 0.9300 . ?
 C16 H16 0.9300 . ?
 C24 H24 0.9300 . ?
 C18 H18 0.9300 . ?
 C21 H21 0.9300 . ?
 Cl1S C1S 1.763(13) . ?
 C4S H4S 0.9300 . ?
 C4S C3S 1.400(18) . ?
 C4S C5S 1.33(2) . ?
 C6S H6S 0.9300 . ?
 C6S C1S 1.335(17) . ?
 C6S C5S 1.416(18) . ?
 C3S H3S 0.9300 . ?
 C3S C2S 1.364(18) . ?
 C2S H2S 0.9300 . ?
 C2S C1S 1.363(19) . ?
 C5S H5S 0.9300 . ?
 Cl2S C7S 1.688(10) . ?
 C12S H12S 0.9300 . ?
 C12S C7S 1.3900 . ?
 C12S C11S 1.3900 . ?
 C7S C8S 1.3900 . ?
 C8S H8S 0.9300 . ?
 C8S C9S 1.3900 . ?
 C9S H9S 0.9300 . ?
 C9S C10S 1.3900 . ?
 C10S H10S 0.9300 . ?
 C10S C11S 1.3900 . ?
 C11S H11S 0.9300 . ?
 C45A C27A 1.51(2) . ?
 C45A C46A 1.44(2) . ?
 C45A C44A 1.34(2) . ?
 C47A C46A 1.46(2) . ?
 C47A C48A 1.31(2) . ?
 C47A C28A 1.52(3) . ?
 C25A C8A 1.52(3) . ?
 C25A C24A 1.38(3) . ?
 C25A C26A 1.38(3) . ?
 C6A C20A 1.42(2) . ?
 C6A C7A 1.51(2) . ?
 C6A C5A 1.33(2) . ?
 C42A C23A 1.45(2) . ?
 C42A C41A 1.43(2) . ?
 C42A C43A 1.57(2) . ?
 C10A C11A 1.35(2) . ?
 C10A C9A 1.47(3) . ?
 C10A C26A 1.47(3) . ?
 C59A C49A 1.37(2) . ?
 C59A C60A 1.57(2) . ?
 C59A C58A 1.44(2) . ?
 C56A C57A 1.48(2) . ?
 C56A C60A 1.52(2) . ?
 C56A C55A 1.39(3) . ?
 C20A C21A 1.46(2) . ?
 C20A C19A 1.32(2) . ?
 C11A C12A 1.50(3) . ?
 C11A C29A 1.44(3) . ?
 C18A C17A 1.44(2) . ?
 C18A C19A 1.45(2) . ?
 C18A C4A 1.45(2) . ?
 C38A C37A 1.47(3) . ?
 C38A C19A 1.52(3) . ?
 C38A C39A 1.32(3) . ?
 C8A C7A 1.37(2) . ?
 C8A C9A 1.40(3) . ?
 C13A C30A 1.48(3) . ?
 C13A C14A 1.36(3) . ?
 C13A C12A 1.46(3) . ?
 C17A C37A 1.43(3) . ?
 C17A C16A 1.38(2) . ?
 C57A C58A 1.41(2) . ?
 C57A C43A 1.38(2) . ?
 C37A C36A 1.35(2) . ?
 C34A C33A 1.48(2) . ?
 C34A C16A 1.39(2) . ?
 C34A C35A 1.28(3) . ?
 C49A C48A 1.35(3) . ?
 C49A C50A 1.54(3) . ?
 C24A C23A 1.37(2) . ?
 C24A C44A 1.49(2) . ?
 C27A C28A 1.44(2) . ?
 C27A C26A 1.38(2) . ?
 C54A C53A 1.38(2) . ?
 C54A C39A 1.47(3) . ?
 C54A C55A 1.47(3) . ?
 C30A C31A 1.37(3) . ?
 C30A C29A 1.38(3) . ?
 C40A C21A 1.37(2) . ?
 C40A C41A 1.52(2) . ?
 C40A C39A 1.43(3) . ?
 C21A C22A 1.52(2) . ?
 C46A C58A 1.43(2) . ?
 C7A C22A 1.30(2) . ?
 C14A C33A 1.53(2) . ?
 C14A C15A 1.46(2) . ?
 C48A C31A 1.62(3) . ?
 C52A C53A 1.44(2) . ?
 C52A C60A 1.26(3) . ?
 C52A C51A 1.41(3) . ?
 C31A C32A 1.44(2) . ?
 C33A C32A 1.30(2) . ?
 C3A C15A 1.32(2) . ?
 C3A C4A 1.41(2) . ?
 C3A C2A 1.49(2) . ?
 C23A C22A 1.41(2) . ?
 C50A C51A 1.18(3) . ?
 C50A C32A 1.43(2) . ?
 C41A C55A 1.33(3) . ?
 C53A C36A 1.49(3) . ?
 C36A C35A 1.39(3) . ?
 C44A C43A 1.44(2) . ?
 C12A C2A 1.44(3) . ?
 C16A C15A 1.50(2) . ?
 C29A C28A 1.38(3) . ?
 C5A C4A 1.47(2) . ?
 C5A C1A 1.47(2) . ?
 C58B C57B 1.4200 . ?
 C58B C59B 1.4200 . ?
 C58B C46B 1.297(18) . ?
 C57B C56B 1.4200 . ?
 C57B C43B 1.525(16) . ?
 C56B C60B 1.4200 . ?
 C56B C55B 1.472(14) . ?
 C60B C59B 1.4200 . ?
 C60B C52B 1.483(14) . ?
 C59B C49B 1.425(17) . ?
 C40B C39B 1.4200 . ?
 C40B C41B 1.4200 . ?
 C40B C21B 1.427(16) . ?
 C39B C54B 1.4200 . ?
 C39B C38B 1.501(16) . ?
 C54B C55B 1.4200 . ?
 C54B C53B 1.399(14) . ?
 C55B C41B 1.4200 . ?
 C41B C42B 1.331(18) . ?
 C7B C22B 1.4200 . ?
 C7B C6B 1.4200 . ?
 C7B C8B 1.464(16) . ?
 C22B C21B 1.4200 . ?
 C22B C23B 1.333(18) . ?
 C21B C20B 1.4200 . ?
 C20B C6B 1.4200 . ?
 C20B C19B 1.347(18) . ?
 C6B C5B 1.339(16) . ?
 C25B C8B 1.4200 . ?
 C25B C26B 1.4200 . ?
 C25B C24B 1.396(17) . ?
 C8B C9B 1.4200 . ?
 C9B C10B 1.4200 . ?
 C9B C1B 1.451(14) . ?
 C10B C26B 1.4200 . ?
 C10B C11B 1.394(15) . ?
 C26B C27B 1.376(18) . ?
 C1B C2B 1.4200 . ?
 C1B C5B 1.4200 . ?
 C2B C3B 1.4200 . ?
 C2B C12B 1.487(14) . ?
 C3B C4B 1.4200 . ?
 C3B C15B 1.44(2) . ?
 C4B C5B 1.4200 . ?
 C4B C18B 1.308(14) . ?
 C16B C15B 1.57(3) . ?
 C16B C17B 1.38(3) . ?
 C16B C34B 1.47(3) . ?
 C33B C32B 1.29(2) . ?
 C33B C14B 1.73(3) . ?
 C33B C34B 1.31(3) . ?
 C48B C31B 1.4200 . ?
 C48B C49B 1.4200 . ?
 C48B C47B 1.404(18) . ?
 C31B C32B 1.4200 . ?
 C31B C30B 1.398(14) . ?
 C32B C50B 1.4200 . ?
 C50B C49B 1.4200 . ?
 C50B C51B 1.493(14) . ?
 C15B C14B 1.35(3) . ?
 C24B C23B 1.4200 . ?
 C24B C44B 1.4200 . ?
 C23B C42B 1.4200 . ?
 C42B C43B 1.4200 . ?
 C43B C44B 1.4200 . ?
 C44B C45B 1.479(19) . ?
 C19B C18B 1.4200 . ?
 C19B C38B 1.4200 . ?
 C18B C17B 1.4200 . ?
 C17B C37B 1.4200 . ?
 C37B C38B 1.4200 . ?
 C37B C36B 1.423(17) . ?
 C13B C12B 1.4200 . ?
 C13B C30B 1.4200 . ?
 C13B C14B 1.25(3) . ?
 C12B C11B 1.4200 . ?
 C11B C29B 1.4200 . ?
 C29B C30B 1.4200 . ?
 C29B C28B 1.437(18) . ?
 C36B C35B 1.4200 . ?
 C36B C53B 1.4200 . ?
 C35B C51B 1.4200 . ?
 C35B C34B 1.53(3) . ?
 C51B C52B 1.4200 . ?
 C52B C53B 1.4200 . ?
 C51A C35A 1.68(3) . ?
 C46B C45B 1.4200 . ?
 C46B C47B 1.4200 . ?
 C45B C27B 1.4200 . ?
 C27B C28B 1.4200 . ?
 C28B C47B 1.4200 . ?
 C9A C1A 1.37(3) . ?
 C1A C2A 1.48(2) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C1 S1 C2 94.2(5) . . ?
 C3 S2 C1 94.7(6) . . ?
 C4 S3 C5 94.5(6) . . ?
 C4 S4 C6 94.7(6) . . ?
 C7 S5 C2 105.0(6) . . ?
 C3 S6 C12 103.7(6) . . ?
 C6 S8 C22 101.7(5) . . ?
 C5 S7 C17 103.3(6) . . ?
 C11 C7 S5 123.6(10) . . ?
 C11 C7 C8 118.7(11) . . ?
 C8 C7 S5 117.7(9) . . ?
 S5 C2 S1 117.3(7) . . ?
 C3 C2 S1 118.2(9) . . ?
 C3 C2 S5 123.9(8) . . ?
 C9 C10 H10 120.5 . . ?
 C11 C10 H10 120.5 . . ?
 C11 C10 C9 119.0(12) . . ?
 S4 C4 S3 115.3(6) . . ?
 C1 C4 S3 122.9(9) . . ?
 C1 C4 S4 121.8(9) . . ?
 C8 N1 C9 119.1(12) . . ?
 S4 C6 S8 118.7(7) . . ?
 C5 C6 S4 118.1(9) . . ?
 C5 C6 S8 122.9(10) . . ?
 C13 N2 C14 114.2(11) . . ?
 S1 C1 S2 115.3(7) . . ?
 C4 C1 S1 123.0(9) . . ?
 C4 C1 S2 121.5(9) . . ?
 N4 C23 H23 118.3 . . ?
 N4 C23 C22 123.4(13) . . ?
 C22 C23 H23 118.3 . . ?
 S7 C5 S3 118.6(7) . . ?
 C6 C5 S3 116.5(9) . . ?
 C6 C5 S7 124.5(10) . . ?
 C13 C12 S6 115.6(9) . . ?
 C16 C12 S6 124.1(9) . . ?
 C16 C12 C13 120.3(11) . . ?
 C10 C9 N1 119.9(13) . . ?
 C10 C9 H9 120.0 . . ?
 N1 C9 H9 120.0 . . ?
 C18 N3 C19 115.1(12) . . ?
 C7 C11 H11 119.5 . . ?
 C10 C11 C7 120.9(11) . . ?
 C10 C11 H11 119.5 . . ?
 C22 C26 H26 121.2 . . ?
 C22 C26 C25 117.6(11) . . ?
 C25 C26 H26 121.2 . . ?
 C24 N4 C23 116.0(11) . . ?
 C18 C17 S7 123.7(10) . . ?
 C21 C17 S7 117.8(11) . . ?
 C21 C17 C18 118.4(13) . . ?
 C14 C15 H15 121.0 . . ?
 C14 C15 C16 118.0(13) . . ?
 C16 C15 H15 121.0 . . ?
 N2 C14 H14 117.3 . . ?
 C15 C14 N2 125.5(13) . . ?
 C15 C14 H14 117.3 . . ?
 C23 C22 S8 115.2(10) . . ?
 C26 C22 S8 124.6(9) . . ?
 C26 C22 C23 120.2(12) . . ?
 N2 C13 C12 121.7(11) . . ?
 N2 C13 H13 119.1 . . ?
 C12 C13 H13 119.1 . . ?
 N3 C19 H19 117.5 . . ?
 C20 C19 N3 124.9(14) . . ?
 C20 C19 H19 117.5 . . ?
 C19 C20 H20 120.1 . . ?
 C19 C20 C21 119.8(14) . . ?
 C21 C20 H20 120.1 . . ?
 C26 C25 H25 121.0 . . ?
 C24 C25 C26 118.0(14) . . ?
 C24 C25 H25 121.0 . . ?
 C7 C8 H8 118.9 . . ?
 N1 C8 C7 122.1(12) . . ?
 N1 C8 H8 118.9 . . ?
 C12 C16 C15 120.1(11) . . ?
 C12 C16 H16 119.9 . . ?
 C15 C16 H16 119.9 . . ?
 S6 C3 S2 119.5(8) . . ?
 C2 C3 S2 116.9(8) . . ?
 C2 C3 S6 123.4(9) . . ?
 N4 C24 C25 124.8(13) . . ?
 N4 C24 H24 117.6 . . ?
 C25 C24 H24 117.6 . . ?
 N3 C18 H18 120.5 . . ?
 C17 C18 N3 119.0(12) . . ?
 C17 C18 H18 120.5 . . ?
 C17 C21 H21 118.8 . . ?
 C20 C21 C17 122.5(14) . . ?
 C20 C21 H21 118.8 . . ?
 C3S C4S H4S 121.0 . . ?
 C5S C4S H4S 121.0 . . ?
 C5S C4S C3S 118.0(13) . . ?
 C1S C6S H6S 120.9 . . ?
 C1S C6S C5S 118.1(13) . . ?
 C5S C6S H6S 120.9 . . ?
 C4S C3S H3S 119.5 . . ?
 C2S C3S C4S 121.1(13) . . ?
 C2S C3S H3S 119.5 . . ?
 C3S C2S H2S 120.6 . . ?
 C1S C2S C3S 118.8(13) . . ?
 C1S C2S H2S 120.6 . . ?
 C6S C1S Cl1S 118.9(11) . . ?
 C6S C1S C2S 121.9(12) . . ?
 C2S C1S Cl1S 119.2(10) . . ?
 C4S C5S C6S 121.8(13) . . ?
 C4S C5S H5S 119.1 . . ?
 C6S C5S H5S 119.1 . . ?
 C7S C12S H12S 120.0 . . ?
 C7S C12S C11S 120.0 . . ?
 C11S C12S H12S 120.0 . . ?
 C12S C7S Cl2S 116.8(8) . . ?
 C8S C7S Cl2S 123.2(8) . . ?
 C8S C7S C12S 120.0 . . ?
 C7S C8S H8S 120.0 . . ?
 C7S C8S C9S 120.0 . . ?
 C9S C8S H8S 120.0 . . ?
 C8S C9S H9S 120.0 . . ?
 C10S C9S C8S 120.0 . . ?
 C10S C9S H9S 120.0 . . ?
 C9S C10S H10S 120.0 . . ?
 C9S C10S C11S 120.0 . . ?
 C11S C10S H10S 120.0 . . ?
 C12S C11S H11S 120.0 . . ?
 C10S C11S C12S 120.0 . . ?
 C10S C11S H11S 120.0 . . ?
 C46A C45A C27A 106.9(13) . . ?
 C44A C45A C27A 119.5(13) . . ?
 C44A C45A C46A 122.9(16) . . ?
 C46A C47A C28A 105.1(13) . . ?
 C48A C47A C46A 121.0(17) . . ?
 C48A C47A C28A 122.1(17) . . ?
 C24A C25A C8A 116.9(16) . . ?
 C26A C25A C8A 106.9(17) . . ?
 C26A C25A C24A 124.7(17) . . ?
 C20A C6A C7A 107.4(16) . . ?
 C5A C6A C20A 120.2(18) . . ?
 C5A C6A C7A 121.0(17) . . ?
 C23A C42A C43A 103.3(14) . . ?
 C41A C42A C23A 123.9(16) . . ?
 C41A C42A C43A 117.8(15) . . ?
 C11A C10A C9A 126.1(19) . . ?
 C11A C10A C26A 117.3(18) . . ?
 C9A C10A C26A 104.9(17) . . ?
 C49A C59A C60A 118.8(16) . . ?
 C49A C59A C58A 120.4(17) . . ?
 C58A C59A C60A 106.7(14) . . ?
 C57A C56A C60A 107.6(14) . . ?
 C55A C56A C57A 120.4(16) . . ?
 C55A C56A C60A 118.3(16) . . ?
 C6A C20A C21A 106.6(15) . . ?
 C19A C20A C6A 123.4(17) . . ?
 C19A C20A C21A 116.5(16) . . ?
 C10A C11A C12A 116.8(17) . . ?
 C10A C11A C29A 127(2) . . ?
 C29A C11A C12A 105.7(17) . . ?
 C17A C18A C19A 110.5(15) . . ?
 C17A C18A C4A 122.8(14) . . ?
 C4A C18A C19A 115.6(14) . . ?
 C37A C38A C19A 109.8(16) . . ?
 C39A C38A C37A 120(2) . . ?
 C39A C38A C19A 117(2) . . ?
 C7A C8A C25A 116.1(17) . . ?
 C7A C8A C9A 124.7(17) . . ?
 C9A C8A C25A 106.9(16) . . ?
 C14A C13A C30A 125(2) . . ?
 C14A C13A C12A 120.2(19) . . ?
 C12A C13A C30A 104.5(18) . . ?
 C37A C17A C18A 110.4(15) . . ?
 C16A C17A C18A 121.4(16) . . ?
 C16A C17A C37A 115.4(15) . . ?
 C58A C57A C56A 109.5(14) . . ?
 C43A C57A C56A 120.7(15) . . ?
 C43A C57A C58A 120.2(16) . . ?
 C17A C37A C38A 105.7(16) . . ?
 C36A C37A C38A 123.6(18) . . ?
 C36A C37A C17A 120.2(17) . . ?
 C16A C34A C33A 110.3(15) . . ?
 C35A C34A C33A 121.2(16) . . ?
 C35A C34A C16A 115.9(16) . . ?
 C59A C49A C50A 117.9(16) . . ?
 C48A C49A C59A 117.1(18) . . ?
 C48A C49A C50A 114.3(18) . . ?
 C25A C24A C44A 114.5(14) . . ?
 C23A C24A C25A 122.5(15) . . ?
 C23A C24A C44A 109.9(15) . . ?
 C28A C27A C45A 107.8(15) . . ?
 C26A C27A C45A 117.4(16) . . ?
 C26A C27A C28A 124.1(19) . . ?
 C53A C54A C39A 125.0(17) . . ?
 C53A C54A C55A 118.9(15) . . ?
 C55A C54A C39A 105.9(16) . . ?
 C31A C30A C13A 113.2(18) . . ?
 C31A C30A C29A 124(2) . . ?
 C29A C30A C13A 111.2(19) . . ?
 C21A C40A C41A 121.8(15) . . ?
 C21A C40A C39A 122.5(18) . . ?
 C39A C40A C41A 106.4(16) . . ?
 C20A C21A C22A 107.0(14) . . ?
 C40A C21A C20A 119.7(15) . . ?
 C40A C21A C22A 121.1(15) . . ?
 C45A C46A C47A 111.0(15) . . ?
 C58A C46A C45A 119.0(14) . . ?
 C58A C46A C47A 113.6(15) . . ?
 C8A C7A C6A 112.9(17) . . ?
 C22A C7A C6A 110.9(16) . . ?
 C22A C7A C8A 124.1(17) . . ?
 C13A C14A C33A 115.3(18) . . ?
 C13A C14A C15A 122.4(16) . . ?
 C15A C14A C33A 107.8(13) . . ?
 C47A C48A C49A 126.8(19) . . ?
 C47A C48A C31A 118.1(17) . . ?
 C49A C48A C31A 103.5(16) . . ?
 C60A C52A C53A 117.3(18) . . ?
 C60A C52A C51A 120(2) . . ?
 C51A C52A C53A 112(2) . . ?
 C30A C31A C48A 115.6(17) . . ?
 C30A C31A C32A 126.6(19) . . ?
 C32A C31A C48A 107.0(16) . . ?
 C34A C33A C14A 105.3(13) . . ?
 C32A C33A C34A 120.2(18) . . ?
 C32A C33A C14A 122.8(17) . . ?
 C15A C3A C4A 128.3(18) . . ?
 C15A C3A C2A 116.1(16) . . ?
 C4A C3A C2A 106.2(15) . . ?
 C24A C23A C42A 112.5(14) . . ?
 C24A C23A C22A 118.4(16) . . ?
 C22A C23A C42A 119.7(16) . . ?
 C51A C50A C49A 114.2(19) . . ?
 C51A C50A C32A 126.6(19) . . ?
 C32A C50A C49A 104.6(15) . . ?
 C20A C19A C18A 121.1(17) . . ?
 C20A C19A C38A 124.2(17) . . ?
 C18A C19A C38A 103.4(14) . . ?
 C42A C41A C40A 115.2(16) . . ?
 C55A C41A C42A 123.0(17) . . ?
 C55A C41A C40A 108.3(16) . . ?
 C54A C53A C52A 123.4(16) . . ?
 C54A C53A C36A 115.6(15) . . ?
 C52A C53A C36A 108.0(16) . . ?
 C37A C36A C53A 118.4(16) . . ?
 C37A C36A C35A 118.3(19) . . ?
 C35A C36A C53A 111.7(17) . . ?
 C45A C44A C24A 122.6(15) . . ?
 C45A C44A C43A 116.9(15) . . ?
 C43A C44A C24A 106.9(14) . . ?
 C38A C39A C54A 117(2) . . ?
 C38A C39A C40A 120(2) . . ?
 C40A C39A C54A 107.8(18) . . ?
 C56A C60A C59A 104.6(15) . . ?
 C52A C60A C59A 116.3(18) . . ?
 C52A C60A C56A 124.3(17) . . ?
 C13A C12A C11A 108.5(18) . . ?
 C2A C12A C11A 120.6(17) . . ?
 C2A C12A C13A 115.0(19) . . ?
 C7A C22A C21A 108.1(14) . . ?
 C7A C22A C23A 121.7(16) . . ?
 C23A C22A C21A 118.0(16) . . ?
 C17A C16A C34A 124.4(17) . . ?
 C17A C16A C15A 116.1(15) . . ?
 C34A C16A C15A 109.8(14) . . ?
 C30A C29A C11A 110(2) . . ?
 C30A C29A C28A 122(2) . . ?
 C28A C29A C11A 115(2) . . ?
 C57A C58A C59A 111.6(15) . . ?
 C57A C58A C46A 117.9(14) . . ?
 C46A C58A C59A 120.8(15) . . ?
 C27A C28A C47A 109.0(15) . . ?
 C29A C28A C47A 117.9(18) . . ?
 C29A C28A C27A 119.9(19) . . ?
 C56A C55A C54A 117.3(17) . . ?
 C41A C55A C56A 121.6(19) . . ?
 C41A C55A C54A 111.3(18) . . ?
 C6A C5A C4A 119.0(18) . . ?
 C6A C5A C1A 124.3(17) . . ?
 C1A C5A C4A 105.8(14) . . ?
 C57B C58B C59B 108.0 . . ?
 C46B C58B C57B 119.8(14) . . ?
 C46B C58B C59B 123.3(14) . . ?
 C58B C57B C56B 108.0 . . ?
 C58B C57B C43B 125.8(11) . . ?
 C56B C57B C43B 114.2(11) . . ?
 C57B C56B C55B 119.3(9) . . ?
 C60B C56B C57B 108.0 . . ?
 C60B C56B C55B 118.9(10) . . ?
 C56B C60B C59B 108.0 . . ?
 C56B C60B C52B 117.1(9) . . ?
 C59B C60B C52B 121.4(10) . . ?
 C58B C59B C49B 117.7(12) . . ?
 C60B C59B C58B 108.0 . . ?
 C60B C59B C49B 122.8(12) . . ?
 C39B C40B C21B 117.5(11) . . ?
 C41B C40B C39B 108.0 . . ?
 C41B C40B C21B 122.7(11) . . ?
 C40B C39B C54B 108.0 . . ?
 C40B C39B C38B 117.2(11) . . ?
 C54B C39B C38B 122.0(11) . . ?
 C55B C54B C39B 108.0 . . ?
 C53B C54B C39B 116.9(10) . . ?
 C53B C54B C55B 122.8(10) . . ?
 C54B C55B C56B 120.4(10) . . ?
 C54B C55B C41B 108.0 . . ?
 C41B C55B C56B 119.4(10) . . ?
 C40B C41B C55B 108.0 . . ?
 C42B C41B C40B 114.5(12) . . ?
 C42B C41B C55B 126.6(12) . . ?
 C22B C7B C8B 121.5(12) . . ?
 C6B C7B C22B 108.0 . . ?
 C6B C7B C8B 117.1(12) . . ?
 C21B C22B C7B 108.0 . . ?
 C23B C22B C7B 121.9(15) . . ?
 C23B C22B C21B 117.9(15) . . ?
 C22B C21B C40B 118.6(12) . . ?
 C22B C21B C20B 108.0 . . ?
 C20B C21B C40B 122.0(13) . . ?
 C6B C20B C21B 108.0 . . ?
 C19B C20B C21B 123.9(13) . . ?
 C19B C20B C6B 117.1(14) . . ?
 C7B C6B C20B 108.0 . . ?
 C5B C6B C7B 119.5(13) . . ?
 C5B C6B C20B 120.5(13) . . ?
 C26B C25B C8B 108.0 . . ?
 C24B C25B C8B 123.6(12) . . ?
 C24B C25B C26B 118.4(11) . . ?
 C25B C8B C7B 113.5(11) . . ?
 C9B C8B C7B 126.4(11) . . ?
 C9B C8B C25B 108.0 . . ?
 C8B C9B C1B 110.2(10) . . ?
 C10B C9B C8B 108.0 . . ?
 C10B C9B C1B 127.2(9) . . ?
 C9B C10B C26B 108.0 . . ?
 C11B C10B C9B 114.7(10) . . ?
 C11B C10B C26B 124.7(10) . . ?
 C25B C26B C10B 108.0 . . ?
 C27B C26B C25B 120.4(13) . . ?
 C27B C26B C10B 119.5(13) . . ?
 C2B C1B C9B 115.1(9) . . ?
 C2B C1B C5B 108.0 . . ?
 C5B C1B C9B 124.3(9) . . ?
 C1B C2B C3B 108.0 . . ?
 C1B C2B C12B 119.7(9) . . ?
 C3B C2B C12B 119.0(9) . . ?
 C2B C3B C15B 114.8(11) . . ?
 C4B C3B C2B 108.0 . . ?
 C4B C3B C15B 124.5(11) . . ?
 C3B C4B C5B 108.0 . . ?
 C18B C4B C3B 118.9(12) . . ?
 C18B C4B C5B 123.7(12) . . ?
 C6B C5B C1B 122.3(11) . . ?
 C6B C5B C4B 118.8(11) . . ?
 C4B C5B C1B 108.0 . . ?
 C17B C16B C15B 117.9(15) . . ?
 C17B C16B C34B 131(2) . . ?
 C34B C16B C15B 97.8(19) . . ?
 C32B C33B C14B 117.1(14) . . ?
 C32B C33B C34B 124.3(18) . . ?
 C34B C33B C14B 104.0(19) . . ?
 C31B C48B C49B 108.0 . . ?
 C47B C48B C31B 124.0(12) . . ?
 C47B C48B C49B 113.9(13) . . ?
 C48B C31B C32B 108.0 . . ?
 C30B C31B C48B 117.3(12) . . ?
 C30B C31B C32B 122.4(10) . . ?
 C33B C32B C31B 121.2(12) . . ?
 C33B C32B C50B 120.7(13) . . ?
 C50B C32B C31B 108.0 . . ?
 C32B C50B C51B 120.9(12) . . ?
 C49B C50B C32B 108.0 . . ?
 C49B C50B C51B 119.2(12) . . ?
 C48B C49B C59B 121.9(13) . . ?
 C48B C49B C50B 108.0 . . ?
 C50B C49B C59B 118.2(13) . . ?
 C3B C15B C16B 112.8(14) . . ?
 C14B C15B C3B 119.9(19) . . ?
 C14B C15B C16B 117.9(19) . . ?
 C25B C24B C23B 119.9(14) . . ?
 C25B C24B C44B 120.6(13) . . ?
 C23B C24B C44B 108.0 . . ?
 C22B C23B C24B 119.6(16) . . ?
 C22B C23B C42B 121.6(15) . . ?
 C24B C23B C42B 108.0 . . ?
 C41B C42B C23B 124.4(14) . . ?
 C41B C42B C43B 114.4(13) . . ?
 C23B C42B C43B 108.0 . . ?
 C42B C43B C57B 125.7(11) . . ?
 C44B C43B C57B 112.2(12) . . ?
 C44B C43B C42B 108.0 . . ?
 C24B C44B C45B 122.5(14) . . ?
 C43B C44B C24B 108.0 . . ?
 C43B C44B C45B 117.7(14) . . ?
 C20B C19B C18B 124.2(13) . . ?
 C20B C19B C38B 116.2(14) . . ?
 C38B C19B C18B 108.0 . . ?
 C4B C18B C19B 115.7(13) . . ?
 C4B C18B C17B 123.1(12) . . ?
 C19B C18B C17B 108.0 . . ?
 C16B C17B C18B 122.4(13) . . ?
 C16B C17B C37B 116.8(14) . . ?
 C18B C17B C37B 108.0 . . ?
 C17B C37B C36B 120.2(12) . . ?
 C38B C37B C17B 108.0 . . ?
 C38B C37B C36B 119.6(13) . . ?
 C19B C38B C39B 123.1(13) . . ?
 C19B C38B C37B 108.0 . . ?
 C37B C38B C39B 117.6(12) . . ?
 C30B C13B C12B 108.0 . . ?
 C14B C13B C12B 115.5(14) . . ?
 C14B C13B C30B 126.5(13) . . ?
 C13B C12B C2B 120.3(9) . . ?
 C11B C12B C2B 119.4(10) . . ?
 C11B C12B C13B 108.0 . . ?
 C10B C11B C12B 123.4(10) . . ?
 C10B C11B C29B 116.6(10) . . ?
 C29B C11B C12B 108.0 . . ?
 C11B C29B C30B 108.0 . . ?
 C11B C29B C28B 118.0(11) . . ?
 C30B C29B C28B 117.9(11) . . ?
 C31B C30B C13B 118.4(10) . . ?
 C31B C30B C29B 122.0(11) . . ?
 C13B C30B C29B 108.0 . . ?
 C35B C36B C37B 120.4(11) . . ?
 C53B C36B C37B 120.6(12) . . ?
 C53B C36B C35B 108.0 . . ?
 C36B C35B C51B 108.0 . . ?
 C36B C35B C34B 124.0(12) . . ?
 C51B C35B C34B 116.9(12) . . ?
 C35B C51B C50B 115.7(10) . . ?
 C35B C51B C52B 108.0 . . ?
 C52B C51B C50B 123.4(11) . . ?
 C51B C52B C60B 114.8(9) . . ?
 C53B C52B C60B 124.0(9) . . ?
 C53B C52B C51B 108.0 . . ?
 C54B C53B C36B 123.1(9) . . ?
 C54B C53B C52B 116.6(10) . . ?
 C52B C53B C36B 108.0 . . ?
 C57A C43A C42A 116.2(16) . . ?
 C57A C43A C44A 122.7(16) . . ?
 C44A C43A C42A 107.5(14) . . ?
 C14A C15A C16A 106.6(14) . . ?
 C3A C15A C14A 122.1(16) . . ?
 C3A C15A C16A 119.3(16) . . ?
 C52A C51A C35A 104.2(18) . . ?
 C50A C51A C52A 132(2) . . ?
 C50A C51A C35A 116(2) . . ?
 C33A C32A C31A 117.4(18) . . ?
 C33A C32A C50A 119.8(17) . . ?
 C50A C32A C31A 110.7(16) . . ?
 C15B C14B C33B 100.0(19) . . ?
 C13B C14B C33B 114.2(15) . . ?
 C13B C14B C15B 129(2) . . ?
 C34A C35A C36A 125.7(19) . . ?
 C34A C35A C51A 115.7(18) . . ?
 C36A C35A C51A 104.2(18) . . ?
 C58B C46B C45B 118.7(15) . . ?
 C58B C46B C47B 117.9(15) . . ?
 C47B C46B C45B 108.0 . . ?
 C46B C45B C44B 125.3(14) . . ?
 C27B C45B C44B 112.4(15) . . ?
 C27B C45B C46B 108.0 . . ?
 C26B C27B C45B 125.5(16) . . ?
 C26B C27B C28B 117.1(15) . . ?
 C28B C27B C45B 108.0 . . ?
 C27B C28B C29B 123.7(13) . . ?
 C47B C28B C29B 121.5(14) . . ?
 C47B C28B C27B 108.0 . . ?
 C48B C47B C46B 125.1(14) . . ?
 C48B C47B C28B 116.6(14) . . ?
 C46B C47B C28B 108.0 . . ?
 C18A C4A C5A 120.3(15) . . ?
 C3A C4A C18A 112.0(14) . . ?
 C3A C4A C5A 111.8(15) . . ?
 C8A C9A C10A 110.2(18) . . ?
 C1A C9A C10A 115.2(18) . . ?
 C1A C9A C8A 123.5(18) . . ?
 C5A C1A C2A 107.9(15) . . ?
 C9A C1A C5A 113.4(17) . . ?
 C9A C1A C2A 124.9(17) . . ?
 C25A C26A C10A 111.0(17) . . ?
 C27A C26A C25A 121.1(19) . . ?
 C27A C26A C10A 116.6(17) . . ?
 C12A C2A C3A 123.8(17) . . ?
 C12A C2A C1A 115.8(16) . . ?
 C1A C2A C3A 107.9(15) . . ?
 C16B C34B C35B 107(2) . . ?
 C33B C34B C16B 120(2) . . ?
 C33B C34B C35B 121(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C2 C3 S2 1.4(15) . . . . ?
 S1 C2 C3 S6 -172.8(7) . . . . ?
 S3 C4 C1 S1 -178.5(7) . . . . ?
 S3 C4 C1 S2 -3.8(15) . . . . ?
 S4 C4 C1 S1 3.5(16) . . . . ?
 S4 C4 C1 S2 178.2(6) . . . . ?
 S4 C6 C5 S3 -0.2(14) . . . . ?
 S4 C6 C5 S7 -173.1(7) . . . . ?
 S5 C7 C11 C10 -175.0(8) . . . . ?
 S5 C7 C8 N1 172.1(9) . . . . ?
 S5 C2 C3 S2 172.6(7) . . . . ?
 S5 C2 C3 S6 -1.5(17) . . . . ?
 S6 C12 C13 N2 -173.5(10) . . . . ?
 S6 C12 C16 C15 175.4(9) . . . . ?
 S8 C6 C5 S3 173.4(7) . . . . ?
 S8 C6 C5 S7 0.4(17) . . . . ?
 S7 C17 C18 N3 180.0(8) . . . . ?
 S7 C17 C21 C20 -176.5(11) . . . . ?
 C7 S5 C2 S1 -57.4(8) . . . . ?
 C7 S5 C2 C3 131.2(11) . . . . ?
 C2 S1 C1 S2 8.3(8) . . . . ?
 C2 S1 C1 C4 -176.7(11) . . . . ?
 C2 S5 C7 C11 -25.2(10) . . . . ?
 C2 S5 C7 C8 157.3(8) . . . . ?
 C4 S3 C5 S7 168.2(8) . . . . ?
 C4 S3 C5 C6 -5.1(11) . . . . ?
 C4 S4 C6 S8 -168.4(7) . . . . ?
 C4 S4 C6 C5 5.5(11) . . . . ?
 C6 S4 C4 S3 -8.8(8) . . . . ?
 C6 S4 C4 C1 169.3(11) . . . . ?
 C6 S8 C22 C23 157.6(10) . . . . ?
 C6 S8 C22 C26 -24.9(13) . . . . ?
 C1 S1 C2 S5 -177.7(7) . . . . ?
 C1 S1 C2 C3 -5.9(11) . . . . ?
 C1 S2 C3 S6 178.2(8) . . . . ?
 C1 S2 C3 C2 3.8(11) . . . . ?
 C23 N4 C24 C25 0(2) . . . . ?
 C5 S3 C4 S4 8.8(8) . . . . ?
 C5 S3 C4 C1 -169.4(11) . . . . ?
 C5 S7 C17 C18 18.1(10) . . . . ?
 C5 S7 C17 C21 -165.5(9) . . . . ?
 C12 S6 C3 S2 56.3(9) . . . . ?
 C12 S6 C3 C2 -129.8(12) . . . . ?
 C9 C10 C11 C7 -0.6(16) . . . . ?
 C9 N1 C8 C7 6.3(18) . . . . ?
 N3 C19 C20 C21 5(2) . . . . ?
 C11 C7 C8 N1 -5.6(17) . . . . ?
 C11 C10 C9 N1 1.3(17) . . . . ?
 C26 C25 C24 N4 0(2) . . . . ?
 N4 C23 C22 S8 176.5(10) . . . . ?
 N4 C23 C22 C26 -1(2) . . . . ?
 C17 S7 C5 S3 64.7(8) . . . . ?
 C17 S7 C5 C6 -122.5(11) . . . . ?
 C14 N2 C13 C12 -1.9(18) . . . . ?
 C14 C15 C16 C12 -1.9(18) . . . . ?
 C22 S8 C6 S4 -62.1(8) . . . . ?
 C22 S8 C6 C5 124.4(11) . . . . ?
 C22 C23 N4 C24 0.7(19) . . . . ?
 C22 C26 C25 C24 0(2) . . . . ?
 C13 N2 C14 C15 -2.7(19) . . . . ?
 C13 C12 C16 C15 -2.3(18) . . . . ?
 C19 N3 C18 C17 -3.0(16) . . . . ?
 C19 C20 C21 C17 -4(2) . . . . ?
 C25 C26 C22 S8 -176.7(10) . . . . ?
 C25 C26 C22 C23 1(2) . . . . ?
 C8 C7 C11 C10 2.5(16) . . . . ?
 C8 N1 C9 C10 -4.2(18) . . . . ?
 C16 C12 C13 N2 4.4(19) . . . . ?
 C16 C15 C14 N2 5(2) . . . . ?
 C3 S2 C1 S1 -7.8(8) . . . . ?
 C3 S2 C1 C4 177.1(11) . . . . ?
 C3 S6 C12 C13 -153.0(9) . . . . ?
 C3 S6 C12 C16 29.2(12) . . . . ?
 C18 N3 C19 C20 -1.3(19) . . . . ?
 C18 C17 C21 C20 0.1(18) . . . . ?
 C21 C17 C18 N3 3.6(16) . . . . ?
 C4S C3S C2S C1S 5(2) . . . . ?
 C3S C4S C5S C6S -1(2) . . . . ?
 C3S C2S C1S Cl1S 176.2(11) . . . . ?
 C3S C2S C1S C6S -7(2) . . . . ?
 C1S C6S C5S C4S -2(2) . . . . ?
 C5S C4S C3S C2S -1(2) . . . . ?
 C5S C6S C1S Cl1S -177.4(11) . . . . ?
 C5S C6S C1S C2S 6(2) . . . . ?
 Cl2S C7S C8S C9S 178.7(9) . . . . ?
 C12S C7S C8S C9S 0.0 . . . . ?
 C7S C12S C11S C10S 0.0 . . . . ?
 C7S C8S C9S C10S 0.0 . . . . ?
 C8S C9S C10S C11S 0.0 . . . . ?
 C9S C10S C11S C12S 0.0 . . . . ?
 C11S C12S C7S Cl2S -178.8(8) . . . . ?
 C11S C12S C7S C8S 0.0 . . . . ?
 C45A C27A C28A C47A 3.0(18) . . . . ?
 C45A C27A C28A C29A 143.2(17) . . . . ?
 C45A C27A C26A C25A -1(2) . . . . ?
 C45A C27A C26A C10A -141.1(16) . . . . ?
 C45A C46A C58A C59A 137.5(15) . . . . ?
 C45A C46A C58A C57A -6(2) . . . . ?
 C45A C44A C43A C42A -142.3(13) . . . . ?
 C45A C44A C43A C57A -4(2) . . . . ?
 C47A C46A C58A C59A 4(2) . . . . ?
 C47A C46A C58A C57A -139.3(15) . . . . ?
 C47A C48A C31A C30A 1(2) . . . . ?
 C47A C48A C31A C32A -145.8(15) . . . . ?
 C25A C8A C7A C6A -140.8(15) . . . . ?
 C25A C8A C7A C22A -2(2) . . . . ?
 C25A C8A C9A C10A 1(2) . . . . ?
 C25A C8A C9A C1A 142.6(18) . . . . ?
 C25A C24A C23A C42A 140.7(15) . . . . ?
 C25A C24A C23A C22A -6(2) . . . . ?
 C25A C24A C44A C45A -4(2) . . . . ?
 C25A C24A C44A C43A -143.3(15) . . . . ?
 C6A C20A C21A C40A -141.7(14) . . . . ?
 C6A C20A C21A C22A 1.0(15) . . . . ?
 C6A C20A C19A C18A -3(2) . . . . ?
 C6A C20A C19A C38A 135.0(18) . . . . ?
 C6A C7A C22A C21A -0.7(17) . . . . ?
 C6A C7A C22A C23A 140.7(15) . . . . ?
 C6A C5A C4A C18A -6(2) . . . . ?
 C6A C5A C4A C3A -140.1(16) . . . . ?
 C6A C5A C1A C9A -2(3) . . . . ?
 C6A C5A C1A C2A 140.6(18) . . . . ?
 C42A C23A C22A C21A -3(2) . . . . ?
 C42A C23A C22A C7A -141.2(16) . . . . ?
 C42A C41A C55A C56A 4(3) . . . . ?
 C42A C41A C55A C54A -141.0(17) . . . . ?
 C10A C11A C12A C13A -141.9(18) . . . . ?
 C10A C11A C12A C2A -6(3) . . . . ?
 C10A C11A C29A C30A 138(2) . . . . ?
 C10A C11A C29A C28A -4(3) . . . . ?
 C10A C9A C1A C5A 141.2(17) . . . . ?
 C10A C9A C1A C2A 6(3) . . . . ?
 C59A C49A C48A C47A -3(3) . . . . ?
 C59A C49A C48A C31A -144.9(14) . . . . ?
 C59A C49A C50A C51A 3(2) . . . . ?
 C59A C49A C50A C32A 145.3(14) . . . . ?
 C56A C57A C58A C59A 0(2) . . . . ?
 C56A C57A C58A C46A 146.8(15) . . . . ?
 C56A C57A C43A C42A -3(2) . . . . ?
 C56A C57A C43A C44A -138.1(17) . . . . ?
 C20A C6A C7A C8A 145.9(14) . . . . ?
 C20A C6A C7A C22A 1.4(18) . . . . ?
 C20A C6A C5A C4A 1(2) . . . . ?
 C20A C6A C5A C1A -138.4(18) . . . . ?
 C20A C21A C22A C7A -0.2(16) . . . . ?
 C20A C21A C22A C23A -143.2(13) . . . . ?
 C11A C10A C9A C8A 140(2) . . . . ?
 C11A C10A C9A C1A -5(3) . . . . ?
 C11A C10A C26A C25A -144.3(18) . . . . ?
 C11A C10A C26A C27A 0(3) . . . . ?
 C11A C12A C2A C3A -130(2) . . . . ?
 C11A C12A C2A C1A 7(3) . . . . ?
 C11A C29A C28A C47A 139.0(17) . . . . ?
 C11A C29A C28A C27A 2(3) . . . . ?
 C18A C17A C37A C38A 2.9(17) . . . . ?
 C18A C17A C37A C36A -143.1(16) . . . . ?
 C18A C17A C16A C34A 139.0(17) . . . . ?
 C18A C17A C16A C15A -4(2) . . . . ?
 C38A C37A C36A C53A -1(3) . . . . ?
 C38A C37A C36A C35A -140.9(19) . . . . ?
 C8A C25A C24A C23A 5(2) . . . . ?
 C8A C25A C24A C44A 142.1(14) . . . . ?
 C8A C25A C26A C10A -1(2) . . . . ?
 C8A C25A C26A C27A -143.1(16) . . . . ?
 C8A C7A C22A C21A -140.4(15) . . . . ?
 C8A C7A C22A C23A 1(2) . . . . ?
 C8A C9A C1A C5A 1(3) . . . . ?
 C8A C9A C1A C2A -135(2) . . . . ?
 C13A C30A C31A C48A -142.0(15) . . . . ?
 C13A C30A C31A C32A -3(2) . . . . ?
 C13A C30A C29A C11A 2(2) . . . . ?
 C13A C30A C29A C28A 141(2) . . . . ?
 C13A C14A C33A C34A 143.6(15) . . . . ?
 C13A C14A C33A C32A 1(2) . . . . ?
 C13A C14A C15A C3A 3(3) . . . . ?
 C13A C14A C15A C16A -138.7(17) . . . . ?
 C13A C12A C2A C3A 3(3) . . . . ?
 C13A C12A C2A C1A 139.9(18) . . . . ?
 C17A C18A C19A C20A 142.9(14) . . . . ?
 C17A C18A C19A C38A -2.1(16) . . . . ?
 C17A C18A C4A C3A 0(2) . . . . ?
 C17A C18A C4A C5A -134.2(15) . . . . ?
 C17A C37A C36A C53A 139.0(16) . . . . ?
 C17A C37A C36A C35A -1(2) . . . . ?
 C17A C16A C15A C14A 146.9(14) . . . . ?
 C17A C16A C15A C3A 4(2) . . . . ?
 C57A C56A C60A C59A 0.4(18) . . . . ?
 C57A C56A C60A C52A -137(2) . . . . ?
 C57A C56A C55A C54A 136.5(18) . . . . ?
 C57A C56A C55A C41A -6(3) . . . . ?
 C37A C38A C19A C20A -139.7(16) . . . . ?
 C37A C38A C19A C18A 3.9(17) . . . . ?
 C37A C38A C39A C54A 0(3) . . . . ?
 C37A C38A C39A C40A 134(2) . . . . ?
 C37A C17A C16A C34A 1(2) . . . . ?
 C37A C17A C16A C15A -141.5(15) . . . . ?
 C37A C36A C35A C34A 3(3) . . . . ?
 C37A C36A C35A C51A 140.3(17) . . . . ?
 C34A C33A C32A C31A -138.3(16) . . . . ?
 C34A C33A C32A C50A 1(2) . . . . ?
 C34A C16A C15A C14A -0.9(17) . . . . ?
 C34A C16A C15A C3A -144.2(15) . . . . ?
 C49A C59A C60A C56A -140.5(15) . . . . ?
 C49A C59A C60A C52A 1(2) . . . . ?
 C49A C59A C58A C57A 139.4(15) . . . . ?
 C49A C59A C58A C46A -6(2) . . . . ?
 C49A C48A C31A C30A 146.7(14) . . . . ?
 C49A C48A C31A C32A -0.1(16) . . . . ?
 C49A C50A C51A C52A -1(3) . . . . ?
 C49A C50A C51A C35A 142.5(16) . . . . ?
 C49A C50A C32A C31A -1.7(16) . . . . ?
 C49A C50A C32A C33A -143.3(15) . . . . ?
 C24A C25A C8A C7A -1(2) . . . . ?
 C24A C25A C8A C9A -145.1(16) . . . . ?
 C24A C25A C26A C10A 141.0(18) . . . . ?
 C24A C25A C26A C27A -1(3) . . . . ?
 C24A C23A C22A C21A 140.6(14) . . . . ?
 C24A C23A C22A C7A 3(2) . . . . ?
 C24A C44A C43A C42A -0.5(17) . . . . ?
 C24A C44A C43A C57A 138.2(17) . . . . ?
 C27A C45A C46A C47A -2.6(17) . . . . ?
 C27A C45A C46A C58A -137.3(15) . . . . ?
 C27A C45A C44A C24A 2(2) . . . . ?
 C27A C45A C44A C43A 137.7(16) . . . . ?
 C54A C53A C36A C37A 0(2) . . . . ?
 C54A C53A C36A C35A 143.1(16) . . . . ?
 C30A C13A C14A C33A -2(2) . . . . ?
 C30A C13A C14A C15A 132.7(19) . . . . ?
 C30A C13A C12A C11A -4(2) . . . . ?
 C30A C13A C12A C2A -142.9(17) . . . . ?
 C30A C31A C32A C33A 2(3) . . . . ?
 C30A C31A C32A C50A -140.9(17) . . . . ?
 C30A C29A C28A C47A 2(3) . . . . ?
 C30A C29A C28A C27A -135(2) . . . . ?
 C40A C21A C22A C7A 141.9(14) . . . . ?
 C40A C21A C22A C23A -1(2) . . . . ?
 C40A C41A C55A C56A 142.5(18) . . . . ?
 C40A C41A C55A C54A -2(2) . . . . ?
 C21A C20A C19A C18A -137.9(14) . . . . ?
 C21A C20A C19A C38A 0(2) . . . . ?
 C21A C40A C41A C42A 0(2) . . . . ?
 C21A C40A C41A C55A -142.1(15) . . . . ?
 C21A C40A C39A C38A 3(3) . . . . ?
 C21A C40A C39A C54A 141.2(15) . . . . ?
 C46A C45A C27A C28A -0.4(17) . . . . ?
 C46A C45A C27A C26A 145.7(15) . . . . ?
 C46A C45A C44A C24A -137.4(16) . . . . ?
 C46A C45A C44A C43A -2(2) . . . . ?
 C46A C47A C48A C49A 2(3) . . . . ?
 C46A C47A C48A C31A 138.4(16) . . . . ?
 C46A C47A C28A C27A -4.5(18) . . . . ?
 C46A C47A C28A C29A -145.6(17) . . . . ?
 C7A C6A C20A C21A -1.4(16) . . . . ?
 C7A C6A C20A C19A -140.4(15) . . . . ?
 C7A C6A C5A C4A 139.7(16) . . . . ?
 C7A C6A C5A C1A 0(3) . . . . ?
 C7A C8A C9A C10A -139.7(17) . . . . ?
 C7A C8A C9A C1A 2(3) . . . . ?
 C14A C13A C30A C31A 3(3) . . . . ?
 C14A C13A C30A C29A -142.7(19) . . . . ?
 C14A C13A C12A C11A 141.6(18) . . . . ?
 C14A C13A C12A C2A 3(3) . . . . ?
 C14A C33A C32A C31A 0(2) . . . . ?
 C14A C33A C32A C50A 138.5(16) . . . . ?
 C48A C47A C46A C45A -139.1(15) . . . . ?
 C48A C47A C46A C58A -2(2) . . . . ?
 C48A C47A C28A C27A 138.4(16) . . . . ?
 C48A C47A C28A C29A -3(2) . . . . ?
 C48A C49A C50A C51A -140.7(18) . . . . ?
 C48A C49A C50A C32A 1.8(17) . . . . ?
 C48A C31A C32A C33A 143.8(15) . . . . ?
 C48A C31A C32A C50A 1.2(17) . . . . ?
 C52A C53A C36A C37A -142.4(16) . . . . ?
 C52A C53A C36A C35A 0.3(19) . . . . ?
 C52A C51A C35A C34A 145.9(18) . . . . ?
 C52A C51A C35A C36A 4(2) . . . . ?
 C31A C30A C29A C11A -138.6(18) . . . . ?
 C31A C30A C29A C28A 0(3) . . . . ?
 C33A C34A C16A C17A -141.7(15) . . . . ?
 C33A C34A C16A C15A 2.8(17) . . . . ?
 C33A C34A C35A C36A 135.2(19) . . . . ?
 C33A C34A C35A C51A 2(2) . . . . ?
 C33A C14A C15A C3A 140.8(17) . . . . ?
 C33A C14A C15A C16A -1.3(16) . . . . ?
 C23A C42A C41A C40A -5(2) . . . . ?
 C23A C42A C41A C55A 131(2) . . . . ?
 C23A C42A C43A C57A -140.4(16) . . . . ?
 C23A C42A C43A C44A 1.4(17) . . . . ?
 C23A C24A C44A C45A 138.4(16) . . . . ?
 C23A C24A C44A C43A -0.7(18) . . . . ?
 C50A C49A C48A C47A 140.6(17) . . . . ?
 C50A C49A C48A C31A -1.0(16) . . . . ?
 C50A C51A C35A C34A -7(3) . . . . ?
 C50A C51A C35A C36A -149.6(18) . . . . ?
 C19A C20A C21A C40A 1(2) . . . . ?
 C19A C20A C21A C22A 143.2(13) . . . . ?
 C19A C18A C17A C37A -0.4(17) . . . . ?
 C19A C18A C17A C16A -140.3(15) . . . . ?
 C19A C18A C4A C3A 140.6(13) . . . . ?
 C19A C18A C4A C5A 6.2(18) . . . . ?
 C19A C38A C37A C17A -4.2(18) . . . . ?
 C19A C38A C37A C36A 140.3(17) . . . . ?
 C19A C38A C39A C54A -136.9(18) . . . . ?
 C19A C38A C39A C40A -3(3) . . . . ?
 C41A C42A C23A C24A -139.4(16) . . . . ?
 C41A C42A C23A C22A 7(2) . . . . ?
 C41A C42A C43A C57A 0(2) . . . . ?
 C41A C42A C43A C44A 142.0(15) . . . . ?
 C41A C40A C21A C20A 140.3(14) . . . . ?
 C41A C40A C21A C22A 3(2) . . . . ?
 C41A C40A C39A C38A -144.0(19) . . . . ?
 C41A C40A C39A C54A -5.9(19) . . . . ?
 C53A C54A C39A C38A 0(3) . . . . ?
 C53A C54A C39A C40A -139.8(17) . . . . ?
 C53A C54A C55A C56A -1(2) . . . . ?
 C53A C54A C55A C41A 145.7(16) . . . . ?
 C53A C52A C60A C59A -140.9(16) . . . . ?
 C53A C52A C60A C56A -8(3) . . . . ?
 C53A C52A C51A C50A 143(2) . . . . ?
 C53A C52A C51A C35A -4(2) . . . . ?
 C53A C36A C35A C34A -139.5(19) . . . . ?
 C53A C36A C35A C51A -2.4(19) . . . . ?
 C44A C45A C27A C28A -145.8(15) . . . . ?
 C44A C45A C27A C26A 0(2) . . . . ?
 C44A C45A C46A C47A 141.4(15) . . . . ?
 C44A C45A C46A C58A 7(2) . . . . ?
 C44A C24A C23A C42A 1.7(19) . . . . ?
 C44A C24A C23A C22A -144.8(14) . . . . ?
 C39A C38A C37A C17A -144.1(19) . . . . ?
 C39A C38A C37A C36A 0(3) . . . . ?
 C39A C38A C19A C20A 1(3) . . . . ?
 C39A C38A C19A C18A 145.1(17) . . . . ?
 C39A C54A C53A C52A 137(2) . . . . ?
 C39A C54A C53A C36A 0(2) . . . . ?
 C39A C54A C55A C56A -147.8(17) . . . . ?
 C39A C54A C55A C41A -1(2) . . . . ?
 C39A C40A C21A C20A -2(2) . . . . ?
 C39A C40A C21A C22A -139.3(17) . . . . ?
 C39A C40A C41A C42A 147.4(15) . . . . ?
 C39A C40A C41A C55A 5(2) . . . . ?
 C60A C59A C49A C48A 140.0(16) . . . . ?
 C60A C59A C49A C50A -3(2) . . . . ?
 C60A C59A C58A C57A -0.1(19) . . . . ?
 C60A C59A C58A C46A -145.4(14) . . . . ?
 C60A C56A C57A C58A -0.5(19) . . . . ?
 C60A C56A C57A C43A 145.6(17) . . . . ?
 C60A C56A C55A C54A 1(3) . . . . ?
 C60A C56A C55A C41A -142.0(19) . . . . ?
 C60A C52A C53A C54A 8(3) . . . . ?
 C60A C52A C53A C36A 147.4(18) . . . . ?
 C60A C52A C51A C50A -1(4) . . . . ?
 C60A C52A C51A C35A -147.5(19) . . . . ?
 C12A C11A C29A C30A -5(2) . . . . ?
 C12A C11A C29A C28A -147.0(18) . . . . ?
 C12A C13A C30A C31A 146.9(16) . . . . ?
 C12A C13A C30A C29A 1(2) . . . . ?
 C12A C13A C14A C33A -140.8(18) . . . . ?
 C12A C13A C14A C15A -6(3) . . . . ?
 C16A C17A C37A C38A 145.3(14) . . . . ?
 C16A C17A C37A C36A -1(2) . . . . ?
 C16A C34A C33A C14A -3.5(17) . . . . ?
 C16A C34A C33A C32A 140.7(16) . . . . ?
 C16A C34A C35A C36A -3(3) . . . . ?
 C16A C34A C35A C51A -135.8(16) . . . . ?
 C29A C11A C12A C13A 6(2) . . . . ?
 C29A C11A C12A C2A 141.5(19) . . . . ?
 C29A C30A C31A C48A -2(3) . . . . ?
 C29A C30A C31A C32A 138(2) . . . . ?
 C58A C59A C49A C48A 5(2) . . . . ?
 C58A C59A C49A C50A -137.3(15) . . . . ?
 C58A C59A C60A C56A -0.2(18) . . . . ?
 C58A C59A C60A C52A 140.9(17) . . . . ?
 C58A C57A C43A C42A 139.8(16) . . . . ?
 C58A C57A C43A C44A 4(3) . . . . ?
 C28A C47A C46A C45A 4.3(17) . . . . ?
 C28A C47A C46A C58A 141.6(13) . . . . ?
 C28A C47A C48A C49A -135.7(19) . . . . ?
 C28A C47A C48A C31A 1(2) . . . . ?
 C28A C27A C26A C25A 139.2(18) . . . . ?
 C28A C27A C26A C10A -1(3) . . . . ?
 C55A C56A C57A C58A -140.2(17) . . . . ?
 C55A C56A C57A C43A 6(3) . . . . ?
 C55A C56A C60A C59A 141.1(16) . . . . ?
 C55A C56A C60A C52A 4(3) . . . . ?
 C55A C54A C53A C52A -4(3) . . . . ?
 C55A C54A C53A C36A -140.1(16) . . . . ?
 C55A C54A C39A C38A 143.9(19) . . . . ?
 C55A C54A C39A C40A 5(2) . . . . ?
 C5A C6A C20A C21A 142.4(15) . . . . ?
 C5A C6A C20A C19A 3(2) . . . . ?
 C5A C6A C7A C8A 2(2) . . . . ?
 C5A C6A C7A C22A -142.1(17) . . . . ?
 C5A C1A C2A C3A -1(2) . . . . ?
 C5A C1A C2A C12A -144.3(17) . . . . ?
 C58B C57B C56B C60B 0.0 . . . . ?
 C58B C57B C56B C55B -139.9(11) . . . . ?
 C58B C57B C43B C42B 129.8(13) . . . . ?
 C58B C57B C43B C44B -5.0(15) . . . . ?
 C58B C59B C49B C48B -0.1(15) . . . . ?
 C58B C59B C49B C50B -138.6(10) . . . . ?
 C58B C46B C45B C44B -1(2) . . . . ?
 C58B C46B C45B C27B -137.5(18) . . . . ?
 C58B C46B C47B C48B -5.5(19) . . . . ?
 C58B C46B C47B C28B 137.9(18) . . . . ?
 C57B C58B C59B C60B 0.0 . . . . ?
 C57B C58B C59B C49B 144.5(12) . . . . ?
 C57B C58B C46B C45B -4.8(18) . . . . ?
 C57B C58B C46B C47B -138.2(12) . . . . ?
 C57B C56B C60B C59B 0.0 . . . . ?
 C57B C56B C60B C52B -141.4(10) . . . . ?
 C57B C56B C55B C54B 135.7(10) . . . . ?
 C57B C56B C55B C41B -2.3(13) . . . . ?
 C57B C43B C44B C24B 142.7(12) . . . . ?
 C57B C43B C44B C45B -1.2(17) . . . . ?
 C56B C57B C43B C42B -8.1(15) . . . . ?
 C56B C57B C43B C44B -142.8(10) . . . . ?
 C56B C60B C59B C58B 0.0 . . . . ?
 C56B C60B C59B C49B -142.2(13) . . . . ?
 C56B C60B C52B C51B 140.2(8) . . . . ?
 C56B C60B C52B C53B 3.9(12) . . . . ?
 C56B C55B C41B C40B 142.6(12) . . . . ?
 C56B C55B C41B C42B 1.1(17) . . . . ?
 C60B C56B C55B C54B 0.1(13) . . . . ?
 C60B C56B C55B C41B -137.8(9) . . . . ?
 C60B C59B C49B C48B 138.7(11) . . . . ?
 C60B C59B C49B C50B 0.3(16) . . . . ?
 C60B C52B C53B C54B -4.9(12) . . . . ?
 C60B C52B C53B C36B 138.8(11) . . . . ?
 C59B C58B C57B C56B 0.0 . . . . ?
 C59B C58B C57B C43B -139.9(12) . . . . ?
 C59B C58B C46B C45B 138.6(12) . . . . ?
 C59B C58B C46B C47B 5.1(19) . . . . ?
 C59B C60B C52B C51B 4.3(11) . . . . ?
 C59B C60B C52B C53B -132.0(9) . . . . ?
 C40B C39B C54B C55B 0.0 . . . . ?
 C40B C39B C54B C53B -143.6(12) . . . . ?
 C40B C39B C38B C19B 0.4(16) . . . . ?
 C40B C39B C38B C37B 139.7(10) . . . . ?
 C40B C41B C42B C23B -6.4(18) . . . . ?
 C40B C41B C42B C43B -142.7(11) . . . . ?
 C40B C21B C20B C6B -142.7(13) . . . . ?
 C40B C21B C20B C19B -0.1(18) . . . . ?
 C39B C40B C41B C55B 0.0 . . . . ?
 C39B C40B C41B C42B 146.7(14) . . . . ?
 C39B C40B C21B C22B -140.8(10) . . . . ?
 C39B C40B C21B C20B -1.9(15) . . . . ?
 C39B C54B C55B C56B -142.2(12) . . . . ?
 C39B C54B C55B C41B 0.0 . . . . ?
 C39B C54B C53B C36B 3.6(14) . . . . ?
 C39B C54B C53B C52B 141.2(9) . . . . ?
 C54B C39B C38B C19B -136.5(12) . . . . ?
 C54B C39B C38B C37B 2.8(15) . . . . ?
 C54B C55B C41B C40B 0.0 . . . . ?
 C54B C55B C41B C42B -141.6(16) . . . . ?
 C55B C56B C60B C59B 140.0(10) . . . . ?
 C55B C56B C60B C52B -1.4(12) . . . . ?
 C55B C54B C53B C36B -134.2(10) . . . . ?
 C55B C54B C53B C52B 3.5(13) . . . . ?
 C55B C41B C42B C23B 133.1(13) . . . . ?
 C55B C41B C42B C43B -3.2(19) . . . . ?
 C41B C40B C39B C54B 0.0 . . . . ?
 C41B C40B C39B C38B -142.5(12) . . . . ?
 C41B C40B C21B C22B -2.4(15) . . . . ?
 C41B C40B C21B C20B 136.6(12) . . . . ?
 C41B C42B C43B C57B 6.9(18) . . . . ?
 C41B C42B C43B C44B 143.2(17) . . . . ?
 C7B C22B C21B C40B 144.2(13) . . . . ?
 C7B C22B C21B C20B 0.0 . . . . ?
 C7B C22B C23B C24B 0(2) . . . . ?
 C7B C22B C23B C42B -140.2(14) . . . . ?
 C7B C6B C5B C1B -0.4(15) . . . . ?
 C7B C6B C5B C4B 139.5(10) . . . . ?
 C7B C8B C9B C10B -139.5(12) . . . . ?
 C7B C8B C9B C1B 3.4(13) . . . . ?
 C22B C7B C6B C20B 0.0 . . . . ?
 C22B C7B C6B C5B -142.8(14) . . . . ?
 C22B C7B C8B C25B -2.0(14) . . . . ?
 C22B C7B C8B C9B 135.7(12) . . . . ?
 C22B C21B C20B C6B 0.0 . . . . ?
 C22B C21B C20B C19B 142.6(15) . . . . ?
 C22B C23B C42B C41B 6(2) . . . . ?
 C22B C23B C42B C43B 144.1(17) . . . . ?
 C21B C40B C39B C54B 144.1(12) . . . . ?
 C21B C40B C39B C38B 1.6(14) . . . . ?
 C21B C40B C41B C55B -141.8(13) . . . . ?
 C21B C40B C41B C42B 4.9(16) . . . . ?
 C21B C22B C23B C24B 137.8(13) . . . . ?
 C21B C22B C23B C42B -2.3(18) . . . . ?
 C21B C20B C6B C7B 0.0 . . . . ?
 C21B C20B C6B C5B 142.4(14) . . . . ?
 C21B C20B C19B C18B -136.5(13) . . . . ?
 C21B C20B C19B C38B 2.1(17) . . . . ?
 C20B C6B C5B C1B -138.6(10) . . . . ?
 C20B C6B C5B C4B 1.3(14) . . . . ?
 C20B C19B C18B C4B -1.1(16) . . . . ?
 C20B C19B C18B C17B 141.4(15) . . . . ?
 C20B C19B C38B C39B -2.3(17) . . . . ?
 C20B C19B C38B C37B -144.9(13) . . . . ?
 C6B C7B C22B C21B 0.0 . . . . ?
 C6B C7B C22B C23B 141.4(16) . . . . ?
 C6B C7B C8B C25B -138.1(10) . . . . ?
 C6B C7B C8B C9B -0.4(15) . . . . ?
 C6B C20B C19B C18B 3.1(16) . . . . ?
 C6B C20B C19B C38B 141.7(11) . . . . ?
 C25B C8B C9B C10B 0.0 . . . . ?
 C25B C8B C9B C1B 142.9(9) . . . . ?
 C25B C26B C27B C45B -6(2) . . . . ?
 C25B C26B C27B C28B 136.8(12) . . . . ?
 C25B C24B C23B C22B -1.5(19) . . . . ?
 C25B C24B C23B C42B 143.4(16) . . . . ?
 C25B C24B C44B C43B -143.1(16) . . . . ?
 C25B C24B C44B C45B -1.3(17) . . . . ?
 C8B C7B C22B C21B -139.5(13) . . . . ?
 C8B C7B C22B C23B 1.9(18) . . . . ?
 C8B C7B C6B C20B 141.5(12) . . . . ?
 C8B C7B C6B C5B -1.3(15) . . . . ?
 C8B C25B C26B C10B 0.0 . . . . ?
 C8B C25B C26B C27B -142.4(15) . . . . ?
 C8B C25B C24B C23B 1.3(18) . . . . ?
 C8B C25B C24B C44B 140.2(11) . . . . ?
 C8B C9B C10B C26B 0.0 . . . . ?
 C8B C9B C10B C11B 144.0(12) . . . . ?
 C8B C9B C1B C2B -142.2(8) . . . . ?
 C8B C9B C1B C5B -5.1(11) . . . . ?
 C9B C10B C26B C25B 0.0 . . . . ?
 C9B C10B C26B C27B 142.8(15) . . . . ?
 C9B C10B C11B C12B -5.4(14) . . . . ?
 C9B C10B C11B C29B -143.4(9) . . . . ?
 C9B C1B C2B C3B 143.7(9) . . . . ?
 C9B C1B C2B C12B 3.3(11) . . . . ?
 C9B C1B C5B C6B 4.0(13) . . . . ?
 C9B C1B C5B C4B -139.6(10) . . . . ?
 C10B C9B C1B C2B -8.3(12) . . . . ?
 C10B C9B C1B C5B 128.8(10) . . . . ?
 C10B C26B C27B C45B -143.7(14) . . . . ?
 C10B C26B C27B C28B -1.4(18) . . . . ?
 C10B C11B C29B C30B 144.0(12) . . . . ?
 C10B C11B C29B C28B 7.2(14) . . . . ?
 C26B C25B C8B C7B 145.2(11) . . . . ?
 C26B C25B C8B C9B 0.0 . . . . ?
 C26B C25B C24B C23B -140.1(12) . . . . ?
 C26B C25B C24B C44B -1.3(17) . . . . ?
 C26B C10B C11B C12B 131.7(11) . . . . ?
 C26B C10B C11B C29B -6.3(15) . . . . ?
 C26B C27B C28B C29B 2.9(18) . . . . ?
 C26B C27B C28B C47B -148.5(19) . . . . ?
 C1B C9B C10B C26B -134.7(12) . . . . ?
 C1B C9B C10B C11B 9.3(14) . . . . ?
 C1B C2B C3B C4B 0.0 . . . . ?
 C1B C2B C3B C15B -143.7(12) . . . . ?
 C1B C2B C12B C13B 137.5(9) . . . . ?
 C1B C2B C12B C11B -0.2(12) . . . . ?
 C2B C1B C5B C6B 143.6(12) . . . . ?
 C2B C1B C5B C4B 0.0 . . . . ?
 C2B C3B C4B C5B 0.0 . . . . ?
 C2B C3B C4B C18B -147.8(13) . . . . ?
 C2B C3B C15B C16B 143.6(14) . . . . ?
 C2B C3B C15B C14B -2(2) . . . . ?
 C2B C12B C11B C10B 1.4(14) . . . . ?
 C2B C12B C11B C29B 142.4(11) . . . . ?
 C3B C2B C12B C13B 1.3(13) . . . . ?
 C3B C2B C12B C11B -136.5(9) . . . . ?
 C3B C4B C5B C6B -145.1(12) . . . . ?
 C3B C4B C5B C1B 0.0 . . . . ?
 C3B C4B C18B C19B 141.5(10) . . . . ?
 C3B C4B C18B C17B 5.3(17) . . . . ?
 C3B C15B C14B C33B 144.6(16) . . . . ?
 C3B C15B C14B C13B 11(4) . . . . ?
 C4B C3B C15B C16B 7(2) . . . . ?
 C4B C3B C15B C14B -139.2(17) . . . . ?
 C4B C18B C17B C16B -1(2) . . . . ?
 C4B C18B C17B C37B 139.1(16) . . . . ?
 C5B C1B C2B C3B 0.0 . . . . ?
 C5B C1B C2B C12B -140.5(10) . . . . ?
 C5B C4B C18B C19B -0.9(15) . . . . ?
 C5B C4B C18B C17B -137.2(12) . . . . ?
 C16B C15B C14B C33B 1(2) . . . . ?
 C16B C15B C14B C13B -133(2) . . . . ?
 C16B C17B C37B C38B 142.6(15) . . . . ?
 C16B C17B C37B C36B 0.4(18) . . . . ?
 C33B C32B C50B C49B -145.8(16) . . . . ?
 C33B C32B C50B C51B -3.4(18) . . . . ?
 C48B C31B C32B C33B 145.6(17) . . . . ?
 C48B C31B C32B C50B 0.0 . . . . ?
 C48B C31B C30B C13B -140.5(10) . . . . ?
 C48B C31B C30B C29B -1.8(14) . . . . ?
 C31B C48B C49B C59B -142.1(15) . . . . ?
 C31B C48B C49B C50B 0.0 . . . . ?
 C31B C48B C47B C46B 137.9(14) . . . . ?
 C31B C48B C47B C28B -2.8(18) . . . . ?
 C31B C32B C50B C49B 0.0 . . . . ?
 C31B C32B C50B C51B 142.4(14) . . . . ?
 C32B C33B C14B C15B -140.5(19) . . . . ?
 C32B C33B C14B C13B 1(3) . . . . ?
 C32B C33B C34B C16B 136(2) . . . . ?
 C32B C33B C34B C35B -3(3) . . . . ?
 C32B C31B C30B C13B -2.7(15) . . . . ?
 C32B C31B C30B C29B 136.0(11) . . . . ?
 C32B C50B C49B C59B 143.7(15) . . . . ?
 C32B C50B C49B C48B 0.0 . . . . ?
 C32B C50B C51B C35B -0.4(15) . . . . ?
 C32B C50B C51B C52B -137.1(11) . . . . ?
 C50B C51B C52B C60B -3.5(12) . . . . ?
 C50B C51B C52B C53B 139.5(11) . . . . ?
 C49B C48B C31B C32B 0.0 . . . . ?
 C49B C48B C31B C30B 143.4(12) . . . . ?
 C49B C48B C47B C46B 3.0(15) . . . . ?
 C49B C48B C47B C28B -137.8(12) . . . . ?
 C49B C50B C51B C35B 137.9(10) . . . . ?
 C49B C50B C51B C52B 1.2(14) . . . . ?
 C15B C3B C4B C5B 139.3(13) . . . . ?
 C15B C3B C4B C18B -8.4(16) . . . . ?
 C15B C16B C17B C18B -1(3) . . . . ?
 C15B C16B C17B C37B -137.4(16) . . . . ?
 C15B C16B C34B C33B 2(3) . . . . ?
 C15B C16B C34B C35B 145.7(15) . . . . ?
 C24B C25B C8B C7B 0.4(15) . . . . ?
 C24B C25B C8B C9B -144.8(14) . . . . ?
 C24B C25B C26B C10B 147.0(14) . . . . ?
 C24B C25B C26B C27B 4.6(17) . . . . ?
 C24B C23B C42B C41B -138.6(18) . . . . ?
 C24B C23B C42B C43B 0.0 . . . . ?
 C24B C44B C45B C46B -133.9(14) . . . . ?
 C24B C44B C45B C27B 0.7(17) . . . . ?
 C23B C22B C21B C40B 1.0(17) . . . . ?
 C23B C22B C21B C20B -143.2(15) . . . . ?
 C23B C24B C44B C43B 0.0 . . . . ?
 C23B C24B C44B C45B 141.8(16) . . . . ?
 C23B C42B C43B C57B -136.3(14) . . . . ?
 C23B C42B C43B C44B 0.0 . . . . ?
 C42B C43B C44B C24B 0.0 . . . . ?
 C42B C43B C44B C45B -143.9(16) . . . . ?
 C43B C57B C56B C60B 145.1(11) . . . . ?
 C43B C57B C56B C55B 5.2(13) . . . . ?
 C43B C44B C45B C46B 5(2) . . . . ?
 C43B C44B C45B C27B 139.1(13) . . . . ?
 C44B C24B C23B C22B -145.0(16) . . . . ?
 C44B C24B C23B C42B 0.0 . . . . ?
 C44B C45B C27B C26B 3(2) . . . . ?
 C44B C45B C27B C28B -142.3(15) . . . . ?
 C19B C20B C6B C7B -145.5(13) . . . . ?
 C19B C20B C6B C5B -3.1(15) . . . . ?
 C19B C18B C17B C16B -140.1(17) . . . . ?
 C19B C18B C17B C37B 0.0 . . . . ?
 C18B C4B C5B C6B 0.8(14) . . . . ?
 C18B C4B C5B C1B 145.9(12) . . . . ?
 C18B C19B C38B C39B 142.6(14) . . . . ?
 C18B C19B C38B C37B 0.0 . . . . ?
 C18B C17B C37B C38B 0.0 . . . . ?
 C18B C17B C37B C36B -142.2(17) . . . . ?
 C17B C16B C15B C3B -2(3) . . . . ?
 C17B C16B C15B C14B 144(2) . . . . ?
 C17B C16B C34B C33B -136(2) . . . . ?
 C17B C16B C34B C35B 7(3) . . . . ?
 C17B C37B C38B C39B -145.0(14) . . . . ?
 C17B C37B C38B C19B 0.0 . . . . ?
 C17B C37B C36B C35B 0.9(18) . . . . ?
 C17B C37B C36B C53B 140.7(11) . . . . ?
 C37B C36B C35B C51B 144.3(13) . . . . ?
 C37B C36B C35B C34B 1.8(18) . . . . ?
 C37B C36B C53B C54B -3.4(15) . . . . ?
 C37B C36B C53B C52B -144.1(12) . . . . ?
 C38B C39B C54B C55B 140.3(13) . . . . ?
 C38B C39B C54B C53B -3.2(14) . . . . ?
 C38B C19B C18B C4B -142.5(14) . . . . ?
 C38B C19B C18B C17B 0.0 . . . . ?
 C38B C37B C36B C35B -137.0(11) . . . . ?
 C38B C37B C36B C53B 2.8(15) . . . . ?
 C13B C12B C11B C10B -141.1(13) . . . . ?
 C13B C12B C11B C29B 0.0 . . . . ?
 C12B C2B C3B C4B 140.8(10) . . . . ?
 C12B C2B C3B C15B -2.9(14) . . . . ?
 C12B C13B C30B C31B 143.9(13) . . . . ?
 C12B C13B C30B C29B 0.0 . . . . ?
 C12B C13B C14B C33B -140.9(14) . . . . ?
 C12B C13B C14B C15B -13(3) . . . . ?
 C12B C11B C29B C30B 0.0 . . . . ?
 C12B C11B C29B C28B -136.8(13) . . . . ?
 C11B C10B C26B C25B -139.4(13) . . . . ?
 C11B C10B C26B C27B 3.4(17) . . . . ?
 C11B C29B C30B C31B -142.4(12) . . . . ?
 C11B C29B C30B C13B 0.0 . . . . ?
 C11B C29B C28B C27B -5.9(16) . . . . ?
 C11B C29B C28B C47B 141.7(13) . . . . ?
 C29B C28B C47B C48B -5(2) . . . . ?
 C29B C28B C47B C46B -152.1(17) . . . . ?
 C30B C31B C32B C33B 4.5(18) . . . . ?
 C30B C31B C32B C50B -141.1(14) . . . . ?
 C30B C13B C12B C2B -142.0(12) . . . . ?
 C30B C13B C12B C11B 0.0 . . . . ?
 C30B C13B C14B C33B 0(3) . . . . ?
 C30B C13B C14B C15B 128(2) . . . . ?
 C30B C29B C28B C27B -138.5(12) . . . . ?
 C30B C29B C28B C47B 9.1(19) . . . . ?
 C36B C37B C38B C39B -2.5(14) . . . . ?
 C36B C37B C38B C19B 142.5(16) . . . . ?
 C36B C35B C51B C50B -143.0(12) . . . . ?
 C36B C35B C51B C52B 0.0 . . . . ?
 C36B C35B C34B C16B -5(2) . . . . ?
 C36B C35B C34B C33B 138.2(18) . . . . ?
 C35B C36B C53B C54B 140.7(12) . . . . ?
 C35B C36B C53B C52B 0.0 . . . . ?
 C35B C51B C52B C60B -143.0(9) . . . . ?
 C35B C51B C52B C53B 0.0 . . . . ?
 C51B C50B C49B C59B 0.5(14) . . . . ?
 C51B C50B C49B C48B -143.2(13) . . . . ?
 C51B C35B C34B C16B -144.5(14) . . . . ?
 C51B C35B C34B C33B -1(2) . . . . ?
 C51B C52B C53B C54B -143.6(11) . . . . ?
 C51B C52B C53B C36B 0.0 . . . . ?
 C52B C60B C59B C58B 139.4(10) . . . . ?
 C52B C60B C59B C49B -2.9(14) . . . . ?
 C53B C54B C55B C56B -1.2(14) . . . . ?
 C53B C54B C55B C41B 141.0(12) . . . . ?
 C53B C36B C35B C51B 0.0 . . . . ?
 C53B C36B C35B C34B -142.5(14) . . . . ?
 C43A C42A C23A C24A -1.9(18) . . . . ?
 C43A C42A C23A C22A 144.1(14) . . . . ?
 C43A C42A C41A C40A -136.8(15) . . . . ?
 C43A C42A C41A C55A -1(3) . . . . ?
 C43A C57A C58A C59A -145.9(16) . . . . ?
 C43A C57A C58A C46A 0(2) . . . . ?
 C15A C14A C33A C34A 2.8(16) . . . . ?
 C15A C14A C33A C32A -140.2(16) . . . . ?
 C15A C3A C4A C18A 0(2) . . . . ?
 C15A C3A C4A C5A 138.3(18) . . . . ?
 C15A C3A C2A C12A -5(3) . . . . ?
 C15A C3A C2A C1A -145.3(16) . . . . ?
 C51A C52A C53A C54A -136.8(19) . . . . ?
 C51A C52A C53A C36A 2(2) . . . . ?
 C51A C52A C60A C59A 1(3) . . . . ?
 C51A C52A C60A C56A 134(2) . . . . ?
 C51A C50A C32A C31A 134(2) . . . . ?
 C51A C50A C32A C33A -7(3) . . . . ?
 C32A C50A C51A C52A -134(2) . . . . ?
 C32A C50A C51A C35A 10(3) . . . . ?
 C14B C33B C32B C31B -4(2) . . . . ?
 C14B C33B C32B C50B 137.7(15) . . . . ?
 C14B C33B C34B C16B -2(3) . . . . ?
 C14B C33B C34B C35B -140.3(18) . . . . ?
 C14B C13B C12B C2B 5.9(18) . . . . ?
 C14B C13B C12B C11B 148.0(18) . . . . ?
 C14B C13B C30B C31B 0(2) . . . . ?
 C14B C13B C30B C29B -143(2) . . . . ?
 C35A C34A C33A C14A -143.6(16) . . . . ?
 C35A C34A C33A C32A 1(2) . . . . ?
 C35A C34A C16A C17A 1(2) . . . . ?
 C35A C34A C16A C15A 145.2(16) . . . . ?
 C46B C58B C57B C56B 148.4(15) . . . . ?
 C46B C58B C57B C43B 8.5(16) . . . . ?
 C46B C58B C59B C60B -147.0(15) . . . . ?
 C46B C58B C59B C49B -2.6(16) . . . . ?
 C46B C45B C27B C26B 145(2) . . . . ?
 C46B C45B C27B C28B 0.0 . . . . ?
 C45B C46B C47B C48B -143.5(15) . . . . ?
 C45B C46B C47B C28B 0.0 . . . . ?
 C45B C27B C28B C29B 151.3(18) . . . . ?
 C45B C27B C28B C47B 0.0 . . . . ?
 C27B C28B C47B C48B 147.0(14) . . . . ?
 C27B C28B C47B C46B 0.0 . . . . ?
 C28B C29B C30B C31B -5.5(15) . . . . ?
 C28B C29B C30B C13B 136.9(13) . . . . ?
 C47B C48B C31B C32B -137.1(14) . . . . ?
 C47B C48B C31B C30B 6.2(16) . . . . ?
 C47B C48B C49B C59B -0.1(15) . . . . ?
 C47B C48B C49B C50B 141.9(13) . . . . ?
 C47B C46B C45B C44B 136.1(18) . . . . ?
 C47B C46B C45B C27B 0.0 . . . . ?
 C4A C18A C17A C37A 141.7(15) . . . . ?
 C4A C18A C17A C16A 2(2) . . . . ?
 C4A C18A C19A C20A -2.2(19) . . . . ?
 C4A C18A C19A C38A -147.2(12) . . . . ?
 C4A C3A C15A C14A -139.3(18) . . . . ?
 C4A C3A C15A C16A -2(3) . . . . ?
 C4A C3A C2A C12A 144.2(18) . . . . ?
 C4A C3A C2A C1A 4.1(19) . . . . ?
 C4A C5A C1A C9A -145.6(16) . . . . ?
 C4A C5A C1A C2A -3.0(19) . . . . ?
 C9A C10A C11A C12A 5(3) . . . . ?
 C9A C10A C11A C29A -135(2) . . . . ?
 C9A C10A C26A C25A 1(2) . . . . ?
 C9A C10A C26A C27A 145.2(17) . . . . ?
 C9A C8A C7A C6A -4(2) . . . . ?
 C9A C8A C7A C22A 135(2) . . . . ?
 C9A C1A C2A C3A 136.7(19) . . . . ?
 C9A C1A C2A C12A -7(3) . . . . ?
 C1A C5A C4A C18A 140.3(14) . . . . ?
 C1A C5A C4A C3A 5.8(19) . . . . ?
 C26A C25A C8A C7A 144.4(15) . . . . ?
 C26A C25A C8A C9A 0(2) . . . . ?
 C26A C25A C24A C23A -133.7(18) . . . . ?
 C26A C25A C24A C44A 4(2) . . . . ?
 C26A C10A C11A C12A 142.6(18) . . . . ?
 C26A C10A C11A C29A 3(3) . . . . ?
 C26A C10A C9A C8A -1(2) . . . . ?
 C26A C10A C9A C1A -146.5(18) . . . . ?
 C26A C27A C28A C47A -140.2(17) . . . . ?
 C26A C27A C28A C29A 0(3) . . . . ?
 C2A C3A C15A C14A 2(3) . . . . ?
 C2A C3A C15A C16A 139.8(16) . . . . ?
 C2A C3A C4A C18A -144.5(14) . . . . ?
 C2A C3A C4A C5A -6.2(19) . . . . ?
 C34B C16B C15B C3B -148.0(16) . . . . ?
 C34B C16B C15B C14B -1(3) . . . . ?
 C34B C16B C17B C18B 132(2) . . . . ?
 C34B C16B C17B C37B -5(3) . . . . ?
 C34B C33B C32B C31B -136.3(19) . . . . ?
 C34B C33B C32B C50B 5(3) . . . . ?
 C34B C33B C14B C15B 1(2) . . . . ?
 C34B C33B C14B C13B 143(2) . . . . ?
 C34B C35B C51B C50B 2.5(15) . . . . ?
 C34B C35B C51B C52B 145.5(13) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'


#==============================================================================

#     End of CIF

#==============================================================================

 
data_TTF7_C60
_audit_creation_date              2014-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.23 svn.r3114 for OlexSys, GUI svn.r4973)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         TTF7C60
_chemical_formula_moiety          'C28 H18 N2 S8, C60'
_chemical_formula_sum             'C88 H18 N2 S8'
_chemical_formula_weight          1359.52
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'triclinic'
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                    10.3135(4)
_cell_length_b                    10.3164(6)
_cell_length_c                    13.7643(11)
_cell_angle_alpha                 68.271(7)
_cell_angle_beta                  86.126(5)
_cell_angle_gamma                 79.343(4)
_cell_volume                      1336.98(15)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     ?
_cell_measurement_temperature     293(2)
_cell_measurement_theta_max       ?
_cell_measurement_theta_min       ?
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.398
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'clear dark black'
_exptl_crystal_colour_lustre      clear
_exptl_crystal_colour_modifier    dark
_exptl_crystal_colour_primary     black
_exptl_crystal_density_diffrn     1.689
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              688
_exptl_crystal_size_max           0.35
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.08
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0324
_diffrn_reflns_av_unetI/netI      0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_number             5736
_diffrn_reflns_point_group_measured_fraction_full 0.482
_diffrn_reflns_point_group_measured_fraction_max 0.481
_diffrn_reflns_theta_full         26.000
_diffrn_reflns_theta_max          26.021
_diffrn_reflns_theta_min          3.129
_diffrn_ambient_temperature       293(2)
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_reflns_Friedel_coverage          0.118
_reflns_Friedel_fraction_full     0.101
_reflns_Friedel_fraction_max      0.101
_reflns_number_gt                 4672
_reflns_number_total              5067
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        ?
_computing_data_collection        ?
_computing_data_reduction         ?
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          1.274
_refine_diff_density_min          -1.038
_refine_diff_density_rms          0.221
_refine_ls_abs_structure_details
;
 Flack x determined using 418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.3(3)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.130
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      727
_refine_ls_number_reflns          5067
_refine_ls_number_restraints      639
_refine_ls_R_factor_all           0.0902
_refine_ls_R_factor_gt            0.0840
_refine_ls_restrained_S_all       1.077
_refine_ls_shift/su_max           0.792
_refine_ls_shift/su_mean          0.009
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1004P)²+51.4515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2130
_refine_ls_wR_factor_ref          0.2264
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N6, C8}
{C30, N2}
{C32, N9}
{C10, N20}
{N18, C28}
{C9, N7}
{N17, C6}
{N4, C25}
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C84) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(S8) \\sim Ueq, Uanis(S7) \\sim Ueq,
Uanis(S6) \\sim Ueq, Uanis(S5) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S3) \\sim
Ueq, Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(N7) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(N18)
\\sim Ueq, Uanis(N20) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C76)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(N6) = Uanis(C8)
Uanis(C30) = Uanis(N2)
Uanis(C32) = Uanis(N9)
Uanis(C10) = Uanis(N20)
Uanis(N18) = Uanis(C28)
Uanis(C9) = Uanis(N7)
Uanis(N17) = Uanis(C6)
Uanis(N4) = Uanis(C25)
4. Others
 Fixed Sof: C28(0.75) H28(0.75) H81(0.75) H81A(0.25) H36A(0.75) H36(0.25)
 C9(0.75) H9(0.75) C8(0.75) H8(0.75) C30(0.75) H30(0.75) H59(0.75) H59A(0.25)
 H50A(0.75) H50(0.25) C25(0.75) H25(0.75) H46(0.75) H46A(0.25) H31A(0.75)
 H31(0.25) C6(0.75) H6(0.75) C32(0.75) H32(0.75) C10(0.75) H10(0.75) H40A(0.75)
 H40(0.25) H67(0.75) H67A(0.25) N2(0.25) N4(0.25) N6(0.25) N7(0.25) N9(0.25)
 N17(0.25) N18(0.25) N20(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C81(H81), C81(H81A), C82(H82), C36(H36A), C36(H36), C9(H9), C8(H8),
 C30(H30), C59(H59), C59(H59A), C48(H48), C50(H50A), C50(H50), C25(H25),
 C46(H46), C46(H46A), C37(H37), C31(H31A), C31(H31), C6(H6), C32(H32), C10(H10),
  C40(H40A), C40(H40), C65(H65), C67(H67), C67(H67A)
5.b Fitted pentagon refined as free rotating group:
 C14(C39,C54,C16,C86), C19(C71,C83,C34,C84), C45(C27,C17,C29,C69), C47(C55,C52,
 C20,C44), C49(C38,C35,C43,C51), C53(C88,C21,C41,C70), C58(C26,C42,C64,C57),
 C63(C62,C23,C89,C56), C68(C92,C87,C24,C66), C72(C74,C77,C78,C79), C73(C60,C61,
 C80,C76), C75(C85,C15,C5,C33)
5.c Fitted hexagon refined as free rotating group:
 C2(C28,C81,C82,C36,C9), C8(C11,C30,C59,C48,C50), C25(C46,C37,C31,C6,C3),
 C32(C1,C10,C40,C65,C67)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 S1 S -0.4228(6) -0.0134(6) -0.8488(5) 0.0177(14) Uani 1 1 d . U . . .
 S2 S -0.4019(6) -0.1947(7) -0.5911(5) 0.0201(14) Uani 1 1 d . U . . .
 S3 S -0.4593(7) 0.1800(7) -1.0623(6) 0.0250(16) Uani 1 1 d . U . . .
 S4 S -0.5381(6) -0.5802(7) -0.3902(5) 0.0186(14) Uani 1 1 d . U . . .
 S5 S -0.5938(6) -0.2055(6) -0.8629(5) 0.0182(14) Uani 1 1 d . U . . .
 S6 S -0.3337(8) -0.3768(8) -0.3723(6) 0.0294(17) Uani 1 1 d . U . . .
 S7 S -0.5778(7) -0.3744(7) -0.6211(5) 0.0200(14) Uani 1 1 d . U . . .
 S8 S -0.6621(7) -0.0194(7) -1.0896(6) 0.0227(15) Uani 1 1 d . U . . .
 C2 C -0.6349(18) -0.1707(17) -1.1153(17) 0.030(6) Uani 1 1 d . U . . .
 C28 C -0.7428(15) -0.1886(18) -1.1613(16) 0.030(6) Uani 0.75 1 d G U P A 1
 H28 H -0.8188 -0.1202 -1.1757 0.036 Uiso 0.75 1 calc R . P A 1
 C81 C -0.7370(15) -0.309(2) -1.1858(16) 0.034(7) Uani 1 1 d G U . A .
 H81 H -0.8092 -0.3207 -1.2167 0.041 Uiso 0.75 1 calc R . P B 1
 H81A H -0.8092 -0.3207 -1.2167 0.041 Uiso 0.25 1 calc R . P C 2
 C82 C -0.6233(19) -0.4109(17) -1.1643(17) 0.034(7) Uani 1 1 d G U . A .
 H82 H -0.6195 -0.4913 -1.1807 0.041 Uiso 1 1 calc R . . . .
 C36 C -0.5155(15) -0.3930(18) -1.1182(16) 0.023(5) Uani 1 1 d G U . A .
 H36A H -0.4394 -0.4614 -1.1038 0.028 Uiso 0.75 1 calc R . P D 2
 H36 H -0.4394 -0.4614 -1.1038 0.028 Uiso 0.25 1 calc R . P E 1
 C9 C -0.5212(15) -0.273(2) -1.0937(16) 0.044(8) Uani 0.75 1 d G U P A 2
 H9 H -0.4490 -0.2610 -1.0629 0.053 Uiso 0.75 1 calc R . P A 2
 C4 C -0.575(2) -0.058(2) -0.9811(19) 0.009(4) Uani 1 1 d . U . . .
 C7 C -0.447(3) -0.338(3) -0.487(2) 0.029(7) Uani 1 1 d . U . . .
 C8 C -0.7453(14) -0.6426(14) -0.2673(12) 0.015(5) Uani 0.75 1 d . U P F 2
 H8 H -0.6887 -0.7260 -0.2311 0.018 Uiso 0.75 1 calc R . P F 2
 C11 C -0.6988(11) -0.5382(17) -0.3518(13) 0.022(6) Uani 1 1 d G U . . .
 C30 C -0.7835(15) -0.4136(15) -0.4058(11) 0.030(6) Uani 0.75 1 d G U P F 1
 H30 H -0.7524 -0.3437 -0.4624 0.036 Uiso 0.75 1 calc R . P F 1
 C59 C -0.9146(14) -0.3935(13) -0.3754(12) 0.009(4) Uani 1 1 d G U . . .
 H59 H -0.9712 -0.3101 -0.4115 0.011 Uiso 0.75 1 calc R . P F 1
 H59A H -0.9712 -0.3101 -0.4115 0.011 Uiso 0.25 1 calc R . P F 2
 C48 C -0.9611(11) -0.4979(17) -0.2909(13) 0.021(5) Uani 1 1 d G U . . .
 H48 H -1.0489 -0.4845 -0.2705 0.025 Uiso 1 1 calc R . . . .
 C50 C -0.8765(15) -0.6225(15) -0.2368(11) 0.030(7) Uani 1 1 d G U . . .
 H50A H -0.9076 -0.6924 -0.1803 0.036 Uiso 0.75 1 calc R . P F 2
 H50 H -0.9076 -0.6924 -0.1803 0.036 Uiso 0.25 1 calc R . P F 1
 C12 C -0.508(3) -0.159(3) -0.788(2) 0.018(5) Uani 1 1 d . U . . .
 C13 C -0.498(2) -0.232(3) -0.6863(19) 0.011(5) Uani 1 1 d . U . . .
 C18 C -0.504(2) -0.420(3) -0.4958(19) 0.013(5) Uani 1 1 d . U . . .
 C22 C -0.476(3) 0.020(3) -0.970(2) 0.027(6) Uani 1 1 d . U . . .
 C25 C -0.2063(18) 0.0133(16) -1.0483(12) 0.022(5) Uani 0.75 1 d . U P G 1
 H25 H -0.2314 -0.0549 -0.9875 0.026 Uiso 0.75 1 calc R . P G 1
 C46 C -0.0825(17) -0.0108(17) -1.0914(16) 0.078(14) Uani 1 1 d G U . . .
 H46 H -0.0249 -0.0952 -1.0594 0.094 Uiso 0.75 1 calc R . P G 1
 H46A H -0.0249 -0.0952 -1.0594 0.094 Uiso 0.25 1 calc R . P G 2
 C37 C -0.0449(15) 0.091(2) -1.1822(15) 0.037(7) Uani 1 1 d G U . . .
 H37 H 0.0379 0.0751 -1.2110 0.045 Uiso 1 1 calc R . . . .
 C31 C -0.1311(18) 0.2173(18) -1.2300(12) 0.022(6) Uani 1 1 d G U . . .
 H31A H -0.1059 0.2855 -1.2907 0.027 Uiso 0.75 1 calc R . P G 2
 H31 H -0.1059 0.2855 -1.2907 0.027 Uiso 0.25 1 calc R . P G 1
 C6 C -0.2548(16) 0.2414(15) -1.1869(13) 0.031(7) Uani 0.75 1 d G U P G 2
 H6 H -0.3125 0.3258 -1.2188 0.038 Uiso 0.75 1 calc R . P G 2
 C3 C -0.2924(14) 0.1394(18) -1.0960(13) 0.019(5) Uani 1 1 d G U . . .
 C32 C -0.2658(12) -0.1805(15) -0.3055(13) 0.017(5) Uani 0.75 1 d . U P H 1
 H32 H -0.1855 -0.2422 -0.2900 0.020 Uiso 0.75 1 calc R . P H 1
 C1 C -0.3640(14) -0.2073(13) -0.3563(13) 0.016(5) Uani 1 1 d G U . . .
 C10 C -0.4840(12) -0.1152(15) -0.3794(12) 0.005(4) Uani 0.75 1 d G U P H 2
 H10 H -0.5497 -0.1331 -0.4134 0.006 Uiso 0.75 1 calc R . P H 2
 C40 C -0.5059(12) 0.0038(15) -0.3518(14) 0.027(6) Uani 1 1 d G U . . .
 H40A H -0.5862 0.0654 -0.3673 0.033 Uiso 0.75 1 calc R . P H 2
 H40 H -0.5862 0.0654 -0.3673 0.033 Uiso 0.25 1 calc R . P H 1
 C65 C -0.4077(15) 0.0305(15) -0.3010(15) 0.023(5) Uani 1 1 d G U . . .
 H65 H -0.4224 0.1101 -0.2825 0.027 Uiso 1 1 calc R . . . .
 C67 C -0.2877(13) -0.0616(17) -0.2779(13) 0.020(5) Uani 1 1 d G U . . .
 H67 H -0.2220 -0.0437 -0.2439 0.024 Uiso 0.75 1 calc R . P H 1
 H67A H -0.2220 -0.0437 -0.2439 0.024 Uiso 0.25 1 calc R . P H 2
 C14 C 0.1956(16) -0.887(3) -0.513(2) 0.048(9) Uani 1 1 d . U . . .
 C39 C 0.096(2) -0.8120(19) -0.4675(16) 0.018(5) Uani 1 1 d G U . . .
 C54 C -0.0189(17) -0.873(2) -0.455(2) 0.047(9) Uani 1 1 d G U . . .
 C16 C 0.009(2) -0.986(2) -0.4927(18) 0.022(6) Uani 1 1 d G U . . .
 C86 C 0.142(2) -0.995(3) -0.528(2) 0.068(12) Uani 1 1 d G U . . .
 C19 C 0.3158(15) -0.715(2) -0.8497(13) 0.018(5) Uani 1 1 d . U . . .
 C71 C 0.2627(18) -0.8216(15) -0.8683(15) 0.040(8) Uani 1 1 d G U . . .
 C83 C 0.1664(17) -0.753(2) -0.9485(14) 0.019(5) Uani 1 1 d G U . . .
 C34 C 0.1600(19) -0.6047(18) -0.9796(14) 0.027(6) Uani 1 1 d G U . . .
 C84 C 0.252(2) -0.5812(16) -0.9185(16) 0.039(8) Uani 1 1 d G U . . .
 C45 C -0.2003(18) -0.932(2) -0.5694(13) 0.020(5) Uani 1 1 d . U . . .
 C27 C -0.2487(15) -0.913(2) -0.6689(15) 0.034(7) Uani 1 1 d G U . . .
 C17 C -0.151(2) -0.985(2) -0.7172(13) 0.024(6) Uani 1 1 d G U . . .
 C29 C -0.0424(17) -1.050(2) -0.6475(16) 0.034(7) Uani 1 1 d G U . . .
 C69 C -0.0728(17) -1.017(2) -0.5561(13) 0.019(5) Uani 1 1 d G U . . .
 C47 C 0.2509(15) -0.4937(19) -0.7745(14) 0.018(5) Uani 1 1 d . U . . .
 C55 C 0.2195(19) -0.473(2) -0.8787(14) 0.037(7) Uani 1 1 d G U . . .
 C52 C 0.0969(19) -0.379(2) -0.9054(12) 0.029(6) Uani 1 1 d G U . . .
 C20 C 0.0525(16) -0.3421(19) -0.8178(15) 0.017(5) Uani 1 1 d G U . . .
 C44 C 0.1476(19) -0.413(2) -0.7369(11) 0.023(6) Uani 1 1 d G U . . .
 C49 C 0.1870(16) -0.595(2) -0.5685(18) 0.029(7) Uani 1 1 d . U . . .
 C38 C 0.1150(19) -0.4624(17) -0.6320(15) 0.013(5) Uani 1 1 d G U . . .
 C35 C -0.0199(17) -0.459(2) -0.603(2) 0.086(16) Uani 1 1 d G U . . .
 C43 C -0.031(2) -0.590(3) -0.521(2) 0.056(10) Uani 1 1 d G U . . .
 C51 C 0.097(3) -0.674(2) -0.5001(17) 0.041(8) Uani 1 1 d G U . . .
 C53 C 0.338(2) -0.8536(15) -0.6784(15) 0.032(7) Uani 1 1 d . U . . .
 C88 C 0.3498(19) -0.725(2) -0.7621(11) 0.021(5) Uani 1 1 d G U . . .
 C21 C 0.315(2) -0.6126(15) -0.7237(15) 0.023(6) Uani 1 1 d G U . . .
 C41 C 0.283(2) -0.672(2) -0.6162(14) 0.032(7) Uani 1 1 d G U . . .
 C70 C 0.297(2) -0.8212(19) -0.5882(11) 0.021(6) Uani 1 1 d G U . . .
 C58 C 0.0410(14) -0.8132(18) -0.9472(13) 0.019(5) Uani 1 1 d . U . . .
 C26 C 0.0246(15) -0.9391(15) -0.8621(13) 0.010(4) Uani 1 1 d G U . . .
 C42 C -0.1092(17) -0.9243(17) -0.8296(14) 0.042(8) Uani 1 1 d G U . . .
 C64 C -0.1755(13) -0.7892(19) -0.8946(15) 0.025(6) Uani 1 1 d G U . . .
 C57 C -0.0826(18) -0.7205(14) -0.9673(12) 0.018(5) Uani 1 1 d G U . . .
 C63 C -0.287(2) -0.5577(19) -0.8871(13) 0.037(7) Uani 1 1 d . U . . .
 C62 C -0.286(2) -0.705(2) -0.8595(15) 0.027(6) Uani 1 1 d G U . . .
 C23 C -0.321(2) -0.7614(16) -0.7523(16) 0.026(6) Uani 1 1 d G U . . .
 C89 C -0.343(2) -0.649(2) -0.7135(13) 0.035(7) Uani 1 1 d G U . . .
 C56 C -0.3218(19) -0.5234(16) -0.7969(17) 0.024(6) Uani 1 1 d G U . . .
 C68 C -0.1049(19) -0.5593(18) -0.9968(17) 0.034(7) Uani 1 1 d . U . . .
 C92 C -0.2055(13) -0.4855(19) -0.9515(16) 0.021(5) Uani 1 1 d G U . . .
 C87 C -0.1510(16) -0.3826(17) -0.9295(15) 0.013(5) Uani 1 1 d G U . . .
 C24 C -0.0168(15) -0.3928(19) -0.9611(17) 0.033(7) Uani 1 1 d G U . . .
 C66 C 0.0117(15) -0.502(2) -1.0027(16) 0.023(6) Uani 1 1 d G U . . .
 C72 C -0.1231(17) -0.3805(19) -0.6837(11) 0.014(5) Uani 1 1 d . U . . .
 C74 C -0.0858(18) -0.3244(19) -0.7904(13) 0.018(5) Uani 1 1 d G U . . .
 C77 C -0.174(2) -0.355(2) -0.8504(11) 0.045(8) Uani 1 1 d G U . . .
 C78 C -0.2658(19) -0.431(2) -0.7807(17) 0.033(7) Uani 1 1 d G U . . .
 C79 C -0.2343(19) -0.446(2) -0.6777(13) 0.035(7) Uani 1 1 d G U . . .
 C73 C 0.188(2) -1.039(2) -0.6322(12) 0.023(5) Uani 1 1 d . U . . .
 C60 C 0.0893(19) -1.055(3) -0.6920(18) 0.047(9) Uani 1 1 d G U . . .
 C61 C 0.121(2) -0.992(3) -0.7994(15) 0.051(9) Uani 1 1 d G U . . .
 C80 C 0.2394(19) -0.938(2) -0.8061(12) 0.025(6) Uani 1 1 d G U . . .
 C76 C 0.2812(15) -0.967(2) -0.7028(15) 0.021(5) Uani 1 1 d G U . . .
 C75 C -0.1355(19) -0.649(2) -0.5063(17) 0.044(8) Uani 1 1 d . U . . .
 C85 C -0.243(2) -0.5816(15) -0.5766(16) 0.025(6) Uani 1 1 d G U . . .
 C15 C -0.2993(16) -0.688(2) -0.5921(15) 0.032(7) Uani 1 1 d G U . . .
 C5 C -0.2263(18) -0.8219(16) -0.5314(16) 0.021(5) Uani 1 1 d G U . . .
 C33 C -0.1251(16) -0.7980(19) -0.4783(14) 0.023(6) Uani 1 1 d G U . . .
 N2 N -0.7835(15) -0.4136(15) -0.4058(11) 0.030(6) Uani 0.25 1 d . U P F 2
 N4 N -0.2063(18) 0.0133(16) -1.0483(12) 0.022(5) Uani 0.25 1 d . U P G 2
 N6 N -0.7453(14) -0.6426(14) -0.2673(12) 0.015(5) Uani 0.25 1 d . U P F 1
 N7 N -0.5212(15) -0.273(2) -1.0937(16) 0.044(8) Uani 0.25 1 d . U P A 1
 N9 N -0.2658(12) -0.1805(15) -0.3055(13) 0.017(5) Uani 0.25 1 d . U P H 2
 N17 N -0.2548(16) 0.2414(15) -1.1869(13) 0.031(7) Uani 0.25 1 d . U P G 1
 N18 N -0.7428(15) -0.1886(18) -1.1613(16) 0.030(6) Uani 0.25 1 d . U P A 2
 N20 N -0.4840(12) -0.1152(15) -0.3794(12) 0.005(4) Uani 0.25 1 d . U P H 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 C12 1.79(3) . ?
 S1 C22 1.69(3) . ?
 S2 C7 1.75(3) . ?
 S2 C13 1.88(3) . ?
 S3 C22 1.70(3) . ?
 S3 C3 1.767(15) . ?
 S4 C11 1.733(13) . ?
 S4 C18 1.83(3) . ?
 S5 C4 1.80(2) . ?
 S5 C12 1.65(3) . ?
 S6 C7 1.90(3) . ?
 S6 C1 1.811(13) . ?
 S7 C13 1.73(2) . ?
 S7 C18 1.79(3) . ?
 S8 C2 1.696(14) . ?
 S8 C4 1.68(2) . ?
 C2 C28 1.3900 . ?
 C2 C9 1.3900 . ?
 C2 N7 1.3900 . ?
 C2 N18 1.3900 . ?
 C28 H28 0.9300 . ?
 C28 C81 1.3900 . ?
 C81 H81 0.9300 . ?
 C81 H81A 0.9300 . ?
 C81 C82 1.3900 . ?
 C81 N18 1.3900 . ?
 C82 H82 0.9300 . ?
 C82 C36 1.3900 . ?
 C36 H36A 0.9300 . ?
 C36 H36 0.9300 . ?
 C36 C9 1.3900 . ?
 C36 N7 1.3900 . ?
 C9 H9 0.9300 . ?
 C4 C22 1.45(3) . ?
 C7 C18 1.16(4) . ?
 C8 H8 0.9300 . ?
 C8 C11 1.3900 . ?
 C8 C50 1.3900 . ?
 C11 C30 1.3900 . ?
 C11 N2 1.3900 . ?
 C11 N6 1.3900 . ?
 C30 H30 0.9300 . ?
 C30 C59 1.3900 . ?
 C59 H59 0.9300 . ?
 C59 H59A 0.9300 . ?
 C59 C48 1.3900 . ?
 C59 N2 1.3900 . ?
 C48 H48 0.9300 . ?
 C48 C50 1.3900 . ?
 C50 H50A 0.9300 . ?
 C50 H50 0.9300 . ?
 C50 N6 1.3900 . ?
 C12 C13 1.32(3) . ?
 C25 H25 0.9300 . ?
 C25 C46 1.3900 . ?
 C25 C3 1.3900 . ?
 C46 H46 0.9300 . ?
 C46 H46A 0.9300 . ?
 C46 C37 1.3900 . ?
 C46 N4 1.3900 . ?
 C37 H37 0.9300 . ?
 C37 C31 1.3900 . ?
 C31 H31A 0.9300 . ?
 C31 H31 0.9300 . ?
 C31 C6 1.3900 . ?
 C31 N17 1.3900 . ?
 C6 H6 0.9300 . ?
 C6 C3 1.3900 . ?
 C3 N4 1.3900 . ?
 C3 N17 1.3900 . ?
 C32 H32 0.9300 . ?
 C32 C1 1.3900 . ?
 C32 C67 1.3900 . ?
 C1 C10 1.3900 . ?
 C1 N9 1.3900 . ?
 C1 N20 1.3900 . ?
 C10 H10 0.9300 . ?
 C10 C40 1.3900 . ?
 C40 H40A 0.9300 . ?
 C40 H40 0.9300 . ?
 C40 C65 1.3900 . ?
 C40 N20 1.3900 . ?
 C65 H65 0.9300 . ?
 C65 C67 1.3900 . ?
 C67 H67 0.9300 . ?
 C67 H67A 0.9300 . ?
 C67 N9 1.3900 . ?
 C14 C39 1.4200 . ?
 C14 C86 1.4200 . ?
 C14 C70 1.49(2) . ?
 C39 C54 1.4200 . ?
 C39 C51 1.32(3) . ?
 C54 C16 1.4200 . ?
 C54 C33 1.21(3) . ?
 C16 C86 1.4200 . ?
 C16 C69 1.41(2) . ?
 C86 C73 1.67(3) . ?
 C19 C71 1.4200 . ?
 C19 C84 1.4200 . ?
 C19 C88 1.24(2) . ?
 C71 C83 1.4200 . ?
 C71 C80 1.24(2) . ?
 C83 C34 1.4200 . ?
 C83 C58 1.53(2) . ?
 C34 C84 1.4200 . ?
 C34 C66 1.67(2) . ?
 C84 C55 1.40(2) . ?
 C45 C27 1.4200 . ?
 C45 C69 1.4200 . ?
 C45 C5 1.40(2) . ?
 C27 C17 1.4200 . ?
 C27 C23 1.63(2) . ?
 C17 C29 1.4200 . ?
 C17 C42 1.51(2) . ?
 C29 C69 1.4200 . ?
 C29 C60 1.45(2) . ?
 C47 C55 1.4200 . ?
 C47 C44 1.4200 . ?
 C47 C21 1.25(2) . ?
 C55 C52 1.4200 . ?
 C52 C20 1.4200 . ?
 C52 C24 1.50(2) . ?
 C20 C44 1.4200 . ?
 C20 C74 1.45(2) . ?
 C44 C38 1.38(2) . ?
 C49 C38 1.4200 . ?
 C49 C51 1.4200 . ?
 C49 C41 1.43(3) . ?
 C38 C35 1.4200 . ?
 C35 C43 1.4200 . ?
 C35 C72 1.48(3) . ?
 C43 C51 1.4200 . ?
 C43 C75 1.30(3) . ?
 C53 C88 1.4200 . ?
 C53 C70 1.4200 . ?
 C53 C76 1.55(2) . ?
 C88 C21 1.4200 . ?
 C21 C41 1.4200 . ?
 C41 C70 1.4200 . ?
 C58 C26 1.4200 . ?
 C58 C57 1.4200 . ?
 C26 C42 1.4200 . ?
 C26 C61 1.26(2) . ?
 C42 C64 1.4200 . ?
 C64 C57 1.4200 . ?
 C64 C62 1.47(2) . ?
 C57 C68 1.53(2) . ?
 C63 C62 1.4200 . ?
 C63 C56 1.4200 . ?
 C63 C92 1.30(2) . ?
 C62 C23 1.4200 . ?
 C23 C89 1.4200 . ?
 C89 C56 1.4200 . ?
 C89 C15 1.64(2) . ?
 C56 C78 1.29(2) . ?
 C68 C92 1.4200 . ?
 C68 C66 1.4200 . ?
 C92 C87 1.4200 . ?
 C87 C24 1.4200 . ?
 C87 C77 1.22(2) . ?
 C24 C66 1.4200 . ?
 C72 C74 1.4200 . ?
 C72 C79 1.4200 . ?
 C74 C77 1.4200 . ?
 C77 C78 1.4200 . ?
 C78 C79 1.4200 . ?
 C79 C85 1.58(2) . ?
 C73 C60 1.4200 . ?
 C73 C76 1.4200 . ?
 C60 C61 1.4200 . ?
 C61 C80 1.4200 . ?
 C80 C76 1.4200 . ?
 C75 C85 1.4200 . ?
 C75 C33 1.4200 . ?
 C85 C15 1.4200 . ?
 C15 C5 1.4200 . ?
 C5 C33 1.4200 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C22 S1 C12 94.3(13) . . ?
 C7 S2 C13 91.6(13) . . ?
 C22 S3 C3 99.1(12) . . ?
 C11 S4 C18 105.5(9) . . ?
 C12 S5 C4 95.9(12) . . ?
 C1 S6 C7 101.0(11) . . ?
 C13 S7 C18 96.2(12) . . ?
 C4 S8 C2 105.1(11) . . ?
 C28 C2 S8 112.9(11) . . ?
 C28 C2 N7 120.0 . . ?
 C9 C2 S8 127.1(11) . . ?
 N7 C2 S8 127.1(11) . . ?
 N18 C2 S8 112.9(11) . . ?
 N18 C2 C9 120.0 . . ?
 C2 C28 H28 120.0 . . ?
 C2 C28 C81 120.0 . . ?
 C81 C28 H28 120.0 . . ?
 C28 C81 H81 120.0 . . ?
 C82 C81 C28 120.0 . . ?
 C82 C81 H81 120.0 . . ?
 C82 C81 H81A 120.0 . . ?
 C82 C81 N18 120.0 . . ?
 N18 C81 H81A 120.0 . . ?
 C81 C82 H82 120.0 . . ?
 C36 C82 C81 120.0 . . ?
 C36 C82 H82 120.0 . . ?
 C82 C36 H36A 120.0 . . ?
 C82 C36 H36 120.0 . . ?
 C82 C36 C9 120.0 . . ?
 C82 C36 N7 120.0 . . ?
 C9 C36 H36A 120.0 . . ?
 N7 C36 H36 120.0 . . ?
 C2 C9 H9 120.0 . . ?
 C36 C9 C2 120.0 . . ?
 C36 C9 H9 120.0 . . ?
 S8 C4 S5 122.3(13) . . ?
 C22 C4 S5 112.2(18) . . ?
 C22 C4 S8 125.5(19) . . ?
 S2 C7 S6 107.8(16) . . ?
 C18 C7 S2 124(3) . . ?
 C18 C7 S6 124(2) . . ?
 C11 C8 H8 120.0 . . ?
 C11 C8 C50 120.0 . . ?
 C50 C8 H8 120.0 . . ?
 C8 C11 S4 116.2(9) . . ?
 C30 C11 S4 123.6(9) . . ?
 N2 C11 S4 123.6(9) . . ?
 N2 C11 C8 120.0 . . ?
 N6 C11 S4 116.2(9) . . ?
 N6 C11 C30 120.0 . . ?
 C11 C30 H30 120.0 . . ?
 C59 C30 C11 120.0 . . ?
 C59 C30 H30 120.0 . . ?
 C30 C59 H59 120.0 . . ?
 C30 C59 C48 120.0 . . ?
 C48 C59 H59 120.0 . . ?
 C48 C59 H59A 120.0 . . ?
 C48 C59 N2 120.0 . . ?
 N2 C59 H59A 120.0 . . ?
 C59 C48 H48 120.0 . . ?
 C50 C48 C59 120.0 . . ?
 C50 C48 H48 120.0 . . ?
 C8 C50 H50A 120.0 . . ?
 C48 C50 C8 120.0 . . ?
 C48 C50 H50A 120.0 . . ?
 C48 C50 H50 120.0 . . ?
 C48 C50 N6 120.0 . . ?
 N6 C50 H50 120.0 . . ?
 S5 C12 S1 118.1(16) . . ?
 C13 C12 S1 120.9(16) . . ?
 C13 C12 S5 120.9(17) . . ?
 S7 C13 S2 110.3(13) . . ?
 C12 C13 S2 125.8(14) . . ?
 C12 C13 S7 123.9(16) . . ?
 S7 C18 S4 118.0(14) . . ?
 C7 C18 S4 125(2) . . ?
 C7 C18 S7 116(2) . . ?
 S3 C22 S1 116.4(18) . . ?
 C4 C22 S1 118(2) . . ?
 C4 C22 S3 121(2) . . ?
 C46 C25 H25 120.0 . . ?
 C46 C25 C3 120.0 . . ?
 C3 C25 H25 120.0 . . ?
 C25 C46 H46 120.0 . . ?
 C37 C46 C25 120.0 . . ?
 C37 C46 H46 120.0 . . ?
 C37 C46 H46A 120.0 . . ?
 N4 C46 H46A 120.0 . . ?
 N4 C46 C37 120.0 . . ?
 C46 C37 H37 120.0 . . ?
 C46 C37 C31 120.0 . . ?
 C31 C37 H37 120.0 . . ?
 C37 C31 H31A 120.0 . . ?
 C37 C31 H31 120.0 . . ?
 C37 C31 N17 120.0 . . ?
 C6 C31 C37 120.0 . . ?
 C6 C31 H31A 120.0 . . ?
 N17 C31 H31 120.0 . . ?
 C31 C6 H6 120.0 . . ?
 C31 C6 C3 120.0 . . ?
 C3 C6 H6 120.0 . . ?
 C25 C3 S3 126.4(10) . . ?
 C6 C3 S3 113.2(10) . . ?
 C6 C3 N4 120.0 . . ?
 N4 C3 S3 126.4(10) . . ?
 N17 C3 S3 113.2(10) . . ?
 N17 C3 C25 120.0 . . ?
 C1 C32 H32 120.0 . . ?
 C1 C32 C67 120.0 . . ?
 C67 C32 H32 120.0 . . ?
 C32 C1 S6 116.1(8) . . ?
 C10 C1 S6 123.3(8) . . ?
 C10 C1 N9 120.0 . . ?
 N9 C1 S6 116.1(8) . . ?
 N20 C1 S6 123.3(8) . . ?
 N20 C1 C32 120.0 . . ?
 C1 C10 H10 120.0 . . ?
 C40 C10 C1 120.0 . . ?
 C40 C10 H10 120.0 . . ?
 C10 C40 H40A 120.0 . . ?
 C65 C40 C10 120.0 . . ?
 C65 C40 H40A 120.0 . . ?
 C65 C40 H40 120.0 . . ?
 N20 C40 H40 120.0 . . ?
 N20 C40 C65 120.0 . . ?
 C40 C65 H65 120.0 . . ?
 C40 C65 C67 120.0 . . ?
 C67 C65 H65 120.0 . . ?
 C32 C67 H67 120.0 . . ?
 C65 C67 C32 120.0 . . ?
 C65 C67 H67 120.0 . . ?
 C65 C67 H67A 120.0 . . ?
 C65 C67 N9 120.0 . . ?
 N9 C67 H67A 120.0 . . ?
 C39 C14 C86 108.0 . . ?
 C39 C14 C70 124.3(18) . . ?
 C86 C14 C70 118.3(18) . . ?
 C14 C39 C54 108.0 . . ?
 C51 C39 C14 114.6(19) . . ?
 C51 C39 C54 124.4(19) . . ?
 C16 C54 C39 108.0 . . ?
 C33 C54 C39 119.8(19) . . ?
 C33 C54 C16 116(2) . . ?
 C54 C16 C86 108.0 . . ?
 C69 C16 C54 126.7(18) . . ?
 C69 C16 C86 111.4(18) . . ?
 C14 C86 C16 108.0 . . ?
 C14 C86 C73 119.4(16) . . ?
 C16 C86 C73 122.1(18) . . ?
 C71 C19 C84 108.0 . . ?
 C88 C19 C71 124.0(17) . . ?
 C88 C19 C84 118.0(17) . . ?
 C19 C71 C83 108.0 . . ?
 C80 C71 C19 130.0(17) . . ?
 C80 C71 C83 113.0(17) . . ?
 C71 C83 C58 121.2(14) . . ?
 C34 C83 C71 108.0 . . ?
 C34 C83 C58 119.9(14) . . ?
 C83 C34 C66 118.0(14) . . ?
 C84 C34 C83 108.0 . . ?
 C84 C34 C66 119.2(13) . . ?
 C34 C84 C19 108.0 . . ?
 C55 C84 C19 117.3(16) . . ?
 C55 C84 C34 120.4(16) . . ?
 C27 C45 C69 108.0 . . ?
 C5 C45 C27 120.2(15) . . ?
 C5 C45 C69 119.7(16) . . ?
 C45 C27 C17 108.0 . . ?
 C45 C27 C23 124.6(15) . . ?
 C17 C27 C23 112.1(15) . . ?
 C27 C17 C29 108.0 . . ?
 C27 C17 C42 124.1(15) . . ?
 C29 C17 C42 112.7(15) . . ?
 C17 C29 C69 108.0 . . ?
 C17 C29 C60 117.9(16) . . ?
 C69 C29 C60 122.1(16) . . ?
 C16 C69 C45 112.3(16) . . ?
 C16 C69 C29 130.0(16) . . ?
 C45 C69 C29 108.0 . . ?
 C44 C47 C55 108.0 . . ?
 C21 C47 C55 115.1(17) . . ?
 C21 C47 C44 127.2(17) . . ?
 C84 C55 C47 121.9(16) . . ?
 C84 C55 C52 119.9(16) . . ?
 C52 C55 C47 108.0 . . ?
 C55 C52 C20 108.0 . . ?
 C55 C52 C24 127.5(15) . . ?
 C20 C52 C24 110.8(15) . . ?
 C52 C20 C74 121.4(15) . . ?
 C44 C20 C52 108.0 . . ?
 C44 C20 C74 119.1(14) . . ?
 C20 C44 C47 108.0 . . ?
 C38 C44 C47 119.3(15) . . ?
 C38 C44 C20 123.1(15) . . ?
 C38 C49 C51 108.0 . . ?
 C41 C49 C38 119.2(17) . . ?
 C41 C49 C51 115.5(16) . . ?
 C44 C38 C49 116.7(16) . . ?
 C44 C38 C35 119.2(18) . . ?
 C49 C38 C35 108.0 . . ?
 C38 C35 C43 108.0 . . ?
 C38 C35 C72 119.1(18) . . ?
 C43 C35 C72 123.2(18) . . ?
 C51 C43 C35 108.0 . . ?
 C75 C43 C35 124(2) . . ?
 C75 C43 C51 121(2) . . ?
 C39 C51 C49 129(2) . . ?
 C39 C51 C43 114(2) . . ?
 C43 C51 C49 108.0 . . ?
 C88 C53 C76 118.0(15) . . ?
 C70 C53 C88 108.0 . . ?
 C70 C53 C76 120.5(14) . . ?
 C19 C88 C53 116.0(17) . . ?
 C19 C88 C21 123.1(17) . . ?
 C21 C88 C53 108.0 . . ?
 C47 C21 C88 124.1(17) . . ?
 C47 C21 C41 116.2(16) . . ?
 C88 C21 C41 108.0 . . ?
 C49 C41 C21 121.1(16) . . ?
 C49 C41 C70 122.5(16) . . ?
 C70 C41 C21 108.0 . . ?
 C53 C70 C14 124.4(17) . . ?
 C53 C70 C41 108.0 . . ?
 C41 C70 C14 114.2(16) . . ?
 C26 C58 C83 117.2(14) . . ?
 C26 C58 C57 108.0 . . ?
 C57 C58 C83 119.3(13) . . ?
 C58 C26 C42 108.0 . . ?
 C61 C26 C58 114.6(17) . . ?
 C61 C26 C42 123.6(16) . . ?
 C26 C42 C17 123.1(15) . . ?
 C26 C42 C64 108.0 . . ?
 C64 C42 C17 119.0(14) . . ?
 C42 C64 C62 123.9(15) . . ?
 C57 C64 C42 108.0 . . ?
 C57 C64 C62 119.9(15) . . ?
 C58 C57 C68 126.2(14) . . ?
 C64 C57 C58 108.0 . . ?
 C64 C57 C68 114.3(14) . . ?
 C62 C63 C56 108.0 . . ?
 C92 C63 C62 125.6(17) . . ?
 C92 C63 C56 116.3(17) . . ?
 C63 C62 C64 118.7(15) . . ?
 C63 C62 C23 108.0 . . ?
 C23 C62 C64 116.3(16) . . ?
 C62 C23 C27 124.4(16) . . ?
 C89 C23 C27 114.1(15) . . ?
 C89 C23 C62 108.0 . . ?
 C23 C89 C56 108.0 . . ?
 C23 C89 C15 117.2(15) . . ?
 C56 C89 C15 123.5(15) . . ?
 C89 C56 C63 108.0 . . ?
 C78 C56 C63 119.0(17) . . ?
 C78 C56 C89 121.0(18) . . ?
 C92 C68 C57 123.0(14) . . ?
 C92 C68 C66 108.0 . . ?
 C66 C68 C57 114.8(14) . . ?
 C63 C92 C68 117.8(16) . . ?
 C63 C92 C87 121.2(17) . . ?
 C68 C92 C87 108.0 . . ?
 C24 C87 C92 108.0 . . ?
 C77 C87 C92 124.2(16) . . ?
 C77 C87 C24 115.1(16) . . ?
 C87 C24 C52 126.7(15) . . ?
 C66 C24 C52 114.1(15) . . ?
 C66 C24 C87 108.0 . . ?
 C68 C66 C34 121.5(14) . . ?
 C24 C66 C34 118.3(14) . . ?
 C24 C66 C68 108.0 . . ?
 C74 C72 C35 119.5(15) . . ?
 C79 C72 C35 115.9(16) . . ?
 C79 C72 C74 108.0 . . ?
 C72 C74 C20 119.2(15) . . ?
 C72 C74 C77 108.0 . . ?
 C77 C74 C20 117.2(14) . . ?
 C87 C77 C74 128.3(17) . . ?
 C87 C77 C78 115.2(17) . . ?
 C74 C77 C78 108.0 . . ?
 C56 C78 C77 124.0(18) . . ?
 C56 C78 C79 120.7(18) . . ?
 C79 C78 C77 108.0 . . ?
 C72 C79 C78 108.0 . . ?
 C72 C79 C85 115.8(15) . . ?
 C78 C79 C85 125.3(15) . . ?
 C60 C73 C86 118.2(15) . . ?
 C76 C73 C86 118.7(15) . . ?
 C76 C73 C60 108.0 . . ?
 C73 C60 C29 115.6(17) . . ?
 C61 C60 C29 125.8(17) . . ?
 C61 C60 C73 108.0 . . ?
 C26 C61 C60 116.3(18) . . ?
 C26 C61 C80 126.8(19) . . ?
 C60 C61 C80 108.0 . . ?
 C71 C80 C61 126.4(18) . . ?
 C71 C80 C76 112.3(18) . . ?
 C76 C80 C61 108.0 . . ?
 C73 C76 C53 118.6(14) . . ?
 C80 C76 C53 119.5(15) . . ?
 C80 C76 C73 108.0 . . ?
 C43 C75 C85 118(2) . . ?
 C43 C75 C33 121(2) . . ?
 C33 C75 C85 108.0 . . ?
 C75 C85 C79 122.0(15) . . ?
 C75 C85 C15 108.0 . . ?
 C15 C85 C79 115.1(15) . . ?
 C85 C15 C89 113.9(15) . . ?
 C5 C15 C89 122.5(14) . . ?
 C5 C15 C85 108.0 . . ?
 C45 C5 C15 120.7(15) . . ?
 C45 C5 C33 119.3(15) . . ?
 C33 C5 C15 108.0 . . ?
 C54 C33 C75 119.6(18) . . ?
 C54 C33 C5 124.9(18) . . ?
 C5 C33 C75 108.0 . . ?
 C11 N2 C59 120.0 . . ?
 C46 N4 C3 120.0 . . ?
 C11 N6 C50 120.0 . . ?
 C36 N7 C2 120.0 . . ?
 C1 N9 C67 120.0 . . ?
 C3 N17 C31 120.0 . . ?
 C2 N18 C81 120.0 . . ?
 C40 N20 C1 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 S1 C12 C13 S2 2(2) . . . . ?
 S1 C12 C13 S7 179.9(17) . . . . ?
 S2 C7 C18 S4 173.6(16) . . . . ?
 S2 C7 C18 S7 -13(4) . . . . ?
 S3 C3 N4 C46 171.9(15) . . . . ?
 S3 C3 N17 C31 -172.9(13) . . . . ?
 S4 C11 C30 C59 174.2(15) . . . . ?
 S4 C11 N2 C59 174.2(15) . . . . ?
 S4 C11 N6 C50 -174.6(14) . . . . ?
 S5 C4 C22 S1 -13(3) . . . . ?
 S5 C4 C22 S3 -168.9(17) . . . . ?
 S5 C12 C13 S2 178.8(18) . . . . ?
 S5 C12 C13 S7 -3(2) . . . . ?
 S6 C7 C18 S4 19(4) . . . . ?
 S6 C7 C18 S7 -167.7(17) . . . . ?
 S6 C1 C10 C40 171.2(13) . . . . ?
 S6 C1 N9 C67 -171.8(12) . . . . ?
 S6 C1 N20 C40 171.2(13) . . . . ?
 S8 C2 C28 C81 -179.0(15) . . . . ?
 S8 C2 C9 C36 178.8(18) . . . . ?
 S8 C2 N7 C36 178.8(18) . . . . ?
 S8 C2 N18 C81 -179.0(15) . . . . ?
 S8 C4 C22 S1 167.4(16) . . . . ?
 S8 C4 C22 S3 12(3) . . . . ?
 C2 S8 C4 S5 -54.4(17) . . . . ?
 C2 S8 C4 C22 125(2) . . . . ?
 C2 C28 C81 C82 0.0 . . . . ?
 C28 C2 N7 C36 0.0 . . . . ?
 C28 C81 C82 C36 0.0 . . . . ?
 C81 C82 C36 C9 0.0 . . . . ?
 C81 C82 C36 N7 0.0 . . . . ?
 C82 C81 N18 C2 0.0 . . . . ?
 C82 C36 C9 C2 0.0 . . . . ?
 C82 C36 N7 C2 0.0 . . . . ?
 C9 C2 N18 C81 0.0 . . . . ?
 C4 S5 C12 S1 -7.4(18) . . . . ?
 C4 S5 C12 C13 175.6(17) . . . . ?
 C4 S8 C2 C28 147.6(12) . . . . ?
 C4 S8 C2 C9 -31.4(16) . . . . ?
 C4 S8 C2 N7 -31.4(16) . . . . ?
 C4 S8 C2 N18 147.6(12) . . . . ?
 C7 S2 C13 S7 2.1(16) . . . . ?
 C7 S2 C13 C12 -179.6(19) . . . . ?
 C7 S6 C1 C32 -157.8(12) . . . . ?
 C7 S6 C1 C10 30.7(15) . . . . ?
 C7 S6 C1 N9 -157.8(12) . . . . ?
 C7 S6 C1 N20 30.7(15) . . . . ?
 C8 C11 N2 C59 0.0 . . . . ?
 C11 S4 C18 S7 -74.2(15) . . . . ?
 C11 S4 C18 C7 99(3) . . . . ?
 C11 C8 C50 C48 0.0 . . . . ?
 C11 C30 C59 C48 0.0 . . . . ?
 C30 C11 N6 C50 0.0 . . . . ?
 C30 C59 C48 C50 0.0 . . . . ?
 C59 C48 C50 C8 0.0 . . . . ?
 C59 C48 C50 N6 0.0 . . . . ?
 C48 C59 N2 C11 0.0 . . . . ?
 C48 C50 N6 C11 0.0 . . . . ?
 C50 C8 C11 S4 -174.6(14) . . . . ?
 C50 C8 C11 N2 0.0 . . . . ?
 C12 S1 C22 S3 164.3(18) . . . . ?
 C12 S1 C22 C4 7(2) . . . . ?
 C12 S5 C4 S8 -168.7(16) . . . . ?
 C12 S5 C4 C22 12(2) . . . . ?
 C13 S2 C7 S6 165.1(15) . . . . ?
 C13 S2 C7 C18 7(3) . . . . ?
 C13 S7 C18 S4 -174.3(14) . . . . ?
 C13 S7 C18 C7 12(2) . . . . ?
 C18 S4 C11 C8 -176.6(12) . . . . ?
 C18 S4 C11 C30 9.0(14) . . . . ?
 C18 S4 C11 N2 9.0(14) . . . . ?
 C18 S4 C11 N6 -176.6(12) . . . . ?
 C18 S7 C13 S2 -6.5(14) . . . . ?
 C18 S7 C13 C12 175.1(17) . . . . ?
 C22 S1 C12 S5 2(2) . . . . ?
 C22 S1 C12 C13 178.6(19) . . . . ?
 C22 S3 C3 C25 -5.4(17) . . . . ?
 C22 S3 C3 C6 167.0(14) . . . . ?
 C22 S3 C3 N4 -5.4(17) . . . . ?
 C22 S3 C3 N17 167.0(14) . . . . ?
 C25 C46 C37 C31 0.0 . . . . ?
 C25 C3 N17 C31 0.0 . . . . ?
 C46 C25 C3 S3 171.9(15) . . . . ?
 C46 C25 C3 N17 0.0 . . . . ?
 C46 C37 C31 C6 0.0 . . . . ?
 C46 C37 C31 N17 0.0 . . . . ?
 C37 C46 N4 C3 0.0 . . . . ?
 C37 C31 C6 C3 0.0 . . . . ?
 C37 C31 N17 C3 0.0 . . . . ?
 C31 C6 C3 S3 -172.9(13) . . . . ?
 C31 C6 C3 N4 0.0 . . . . ?
 C6 C3 N4 C46 0.0 . . . . ?
 C3 S3 C22 S1 82.3(18) . . . . ?
 C3 S3 C22 C4 -122(2) . . . . ?
 C3 C25 C46 C37 0.0 . . . . ?
 C32 C1 N20 C40 0.0 . . . . ?
 C1 S6 C7 S2 57.2(17) . . . . ?
 C1 S6 C7 C18 -144(3) . . . . ?
 C1 C32 C67 C65 0.0 . . . . ?
 C1 C10 C40 C65 0.0 . . . . ?
 C10 C1 N9 C67 0.0 . . . . ?
 C10 C40 C65 C67 0.0 . . . . ?
 C40 C65 C67 C32 0.0 . . . . ?
 C40 C65 C67 N9 0.0 . . . . ?
 C65 C40 N20 C1 0.0 . . . . ?
 C65 C67 N9 C1 0.0 . . . . ?
 C67 C32 C1 S6 -171.8(12) . . . . ?
 C67 C32 C1 N20 0.0 . . . . ?
 C14 C39 C54 C16 0.0 . . . . ?
 C14 C39 C54 C33 -136(3) . . . . ?
 C14 C39 C51 C49 -4(3) . . . . ?
 C14 C39 C51 C43 137.1(19) . . . . ?
 C14 C86 C73 C60 -134.2(16) . . . . ?
 C14 C86 C73 C76 0(2) . . . . ?
 C39 C14 C86 C16 0.0 . . . . ?
 C39 C14 C86 C73 146(2) . . . . ?
 C39 C14 C70 C53 -138.9(19) . . . . ?
 C39 C14 C70 C41 -3(3) . . . . ?
 C39 C54 C16 C86 0.0 . . . . ?
 C39 C54 C16 C69 -136(2) . . . . ?
 C39 C54 C33 C75 -7(3) . . . . ?
 C39 C54 C33 C5 138.7(17) . . . . ?
 C54 C39 C51 C49 -141(2) . . . . ?
 C54 C39 C51 C43 1(3) . . . . ?
 C54 C16 C86 C14 0.0 . . . . ?
 C54 C16 C86 C73 -144(2) . . . . ?
 C54 C16 C69 C45 -8(2) . . . . ?
 C54 C16 C69 C29 133.3(19) . . . . ?
 C16 C54 C33 C75 -140.1(16) . . . . ?
 C16 C54 C33 C5 6(3) . . . . ?
 C16 C86 C73 C60 6(3) . . . . ?
 C16 C86 C73 C76 140.3(18) . . . . ?
 C86 C14 C39 C54 0.0 . . . . ?
 C86 C14 C39 C51 -143(2) . . . . ?
 C86 C14 C70 C53 3(2) . . . . ?
 C86 C14 C70 C41 139.4(15) . . . . ?
 C86 C16 C69 C45 -143.1(15) . . . . ?
 C86 C16 C69 C29 -2(2) . . . . ?
 C86 C73 C60 C29 -9(2) . . . . ?
 C86 C73 C60 C61 138.3(18) . . . . ?
 C86 C73 C76 C53 2(2) . . . . ?
 C86 C73 C76 C80 -138.1(19) . . . . ?
 C19 C71 C83 C34 0.0 . . . . ?
 C19 C71 C83 C58 -144.1(16) . . . . ?
 C19 C71 C80 C61 131.8(19) . . . . ?
 C19 C71 C80 C76 -4(3) . . . . ?
 C19 C84 C55 C47 2(2) . . . . ?
 C19 C84 C55 C52 -139.5(15) . . . . ?
 C19 C88 C21 C47 -2(3) . . . . ?
 C19 C88 C21 C41 140(2) . . . . ?
 C71 C19 C84 C34 0.0 . . . . ?
 C71 C19 C84 C55 140(2) . . . . ?
 C71 C19 C88 C53 3(2) . . . . ?
 C71 C19 C88 C21 -134.2(16) . . . . ?
 C71 C83 C34 C84 0.0 . . . . ?
 C71 C83 C34 C66 -139.0(16) . . . . ?
 C71 C83 C58 C26 0.5(18) . . . . ?
 C71 C83 C58 C57 133.9(14) . . . . ?
 C71 C80 C76 C53 4(2) . . . . ?
 C71 C80 C76 C73 143.9(19) . . . . ?
 C83 C71 C80 C61 -11(2) . . . . ?
 C83 C71 C80 C76 -146.7(13) . . . . ?
 C83 C34 C84 C19 0.0 . . . . ?
 C83 C34 C84 C55 -139(2) . . . . ?
 C83 C34 C66 C68 -3(2) . . . . ?
 C83 C34 C66 C24 135.0(14) . . . . ?
 C83 C58 C26 C42 138.2(16) . . . . ?
 C83 C58 C26 C61 -4(2) . . . . ?
 C83 C58 C57 C64 -137.2(17) . . . . ?
 C83 C58 C57 C68 3(2) . . . . ?
 C34 C83 C58 C26 -139.5(14) . . . . ?
 C34 C83 C58 C57 -6.1(19) . . . . ?
 C34 C84 C55 C47 136.6(15) . . . . ?
 C34 C84 C55 C52 -5(2) . . . . ?
 C84 C19 C71 C83 0.0 . . . . ?
 C84 C19 C71 C80 -144(2) . . . . ?
 C84 C19 C88 C53 143.9(14) . . . . ?
 C84 C19 C88 C21 7(2) . . . . ?
 C84 C34 C66 C68 -137.3(15) . . . . ?
 C84 C34 C66 C24 0.6(18) . . . . ?
 C84 C55 C52 C20 146(2) . . . . ?
 C84 C55 C52 C24 10(2) . . . . ?
 C45 C27 C17 C29 0.0 . . . . ?
 C45 C27 C17 C42 -135.3(19) . . . . ?
 C45 C27 C23 C62 130.3(17) . . . . ?
 C45 C27 C23 C89 -5(2) . . . . ?
 C45 C5 C33 C54 -6(3) . . . . ?
 C45 C5 C33 C75 142.8(19) . . . . ?
 C27 C45 C69 C16 149.8(18) . . . . ?
 C27 C45 C69 C29 0.0 . . . . ?
 C27 C45 C5 C15 -1(2) . . . . ?
 C27 C45 C5 C33 -139.2(15) . . . . ?
 C27 C17 C29 C69 0.0 . . . . ?
 C27 C17 C29 C60 -144(2) . . . . ?
 C27 C17 C42 C26 137.6(15) . . . . ?
 C27 C17 C42 C64 -4(2) . . . . ?
 C27 C23 C89 C56 142.6(18) . . . . ?
 C27 C23 C89 C15 -2.4(18) . . . . ?
 C17 C27 C23 C62 -3(2) . . . . ?
 C17 C27 C23 C89 -138.6(14) . . . . ?
 C17 C29 C69 C16 -143(2) . . . . ?
 C17 C29 C69 C45 0.0 . . . . ?
 C17 C29 C60 C73 144.6(15) . . . . ?
 C17 C29 C60 C61 4(2) . . . . ?
 C17 C42 C64 C57 146.8(19) . . . . ?
 C17 C42 C64 C62 -1(2) . . . . ?
 C29 C17 C42 C26 4(2) . . . . ?
 C29 C17 C42 C64 -137.5(14) . . . . ?
 C29 C60 C61 C26 -7(2) . . . . ?
 C29 C60 C61 C80 143(2) . . . . ?
 C69 C16 C86 C14 143.4(19) . . . . ?
 C69 C16 C86 C73 -1(2) . . . . ?
 C69 C45 C27 C17 0.0 . . . . ?
 C69 C45 C27 C23 -134.9(19) . . . . ?
 C69 C45 C5 C15 137.0(15) . . . . ?
 C69 C45 C5 C33 -1(2) . . . . ?
 C69 C29 C60 C73 6(2) . . . . ?
 C69 C29 C60 C61 -133.7(17) . . . . ?
 C47 C55 C52 C20 0.0 . . . . ?
 C47 C55 C52 C24 -136.0(19) . . . . ?
 C47 C44 C38 C49 -1(2) . . . . ?
 C47 C44 C38 C35 -134.0(17) . . . . ?
 C47 C21 C41 C49 -4(2) . . . . ?
 C47 C21 C41 C70 145(2) . . . . ?
 C55 C47 C44 C20 0.0 . . . . ?
 C55 C47 C44 C38 147(2) . . . . ?
 C55 C47 C21 C88 -4(2) . . . . ?
 C55 C47 C21 C41 -142.3(14) . . . . ?
 C55 C52 C20 C44 0.0 . . . . ?
 C55 C52 C20 C74 -142.7(18) . . . . ?
 C55 C52 C24 C87 130.1(16) . . . . ?
 C55 C52 C24 C66 -9(2) . . . . ?
 C52 C20 C44 C47 0.0 . . . . ?
 C52 C20 C44 C38 -146(2) . . . . ?
 C52 C20 C74 C72 137.5(15) . . . . ?
 C52 C20 C74 C77 4(2) . . . . ?
 C52 C24 C66 C34 3.4(18) . . . . ?
 C52 C24 C66 C68 146.5(18) . . . . ?
 C20 C52 C24 C87 -5(2) . . . . ?
 C20 C52 C24 C66 -144.1(13) . . . . ?
 C20 C44 C38 C49 140.8(15) . . . . ?
 C20 C44 C38 C35 8(2) . . . . ?
 C20 C74 C77 C87 -8(2) . . . . ?
 C20 C74 C77 C78 138.0(18) . . . . ?
 C44 C47 C55 C84 -145(2) . . . . ?
 C44 C47 C55 C52 0.0 . . . . ?
 C44 C47 C21 C88 137.8(17) . . . . ?
 C44 C47 C21 C41 -1(2) . . . . ?
 C44 C20 C74 C72 -1(2) . . . . ?
 C44 C20 C74 C77 -134.5(14) . . . . ?
 C44 C38 C35 C43 136.3(19) . . . . ?
 C44 C38 C35 C72 -11(3) . . . . ?
 C49 C38 C35 C43 0.0 . . . . ?
 C49 C38 C35 C72 -147(3) . . . . ?
 C49 C41 C70 C14 5(2) . . . . ?
 C49 C41 C70 C53 148(2) . . . . ?
 C38 C49 C51 C39 143(3) . . . . ?
 C38 C49 C51 C43 0.0 . . . . ?
 C38 C49 C41 C21 6(3) . . . . ?
 C38 C49 C41 C70 -138.3(17) . . . . ?
 C38 C35 C43 C51 0.0 . . . . ?
 C38 C35 C43 C75 -149(3) . . . . ?
 C38 C35 C72 C74 8(3) . . . . ?
 C38 C35 C72 C79 139.7(17) . . . . ?
 C35 C43 C51 C39 -149(2) . . . . ?
 C35 C43 C51 C49 0.0 . . . . ?
 C35 C43 C75 C85 2(3) . . . . ?
 C35 C43 C75 C33 139.6(18) . . . . ?
 C35 C72 C74 C20 -2(2) . . . . ?
 C35 C72 C74 C77 135(2) . . . . ?
 C35 C72 C79 C78 -137.2(19) . . . . ?
 C35 C72 C79 C85 9(2) . . . . ?
 C43 C35 C72 C74 -134.2(16) . . . . ?
 C43 C35 C72 C79 -2(2) . . . . ?
 C43 C75 C85 C79 6(2) . . . . ?
 C43 C75 C85 C15 143(2) . . . . ?
 C43 C75 C33 C54 9(3) . . . . ?
 C43 C75 C33 C5 -142(3) . . . . ?
 C51 C39 C54 C16 139(2) . . . . ?
 C51 C39 C54 C33 3(3) . . . . ?
 C51 C49 C38 C44 -138(2) . . . . ?
 C51 C49 C38 C35 0.0 . . . . ?
 C51 C49 C41 C21 137.2(17) . . . . ?
 C51 C49 C41 C70 -7(2) . . . . ?
 C51 C43 C75 C85 -144.2(19) . . . . ?
 C51 C43 C75 C33 -6(3) . . . . ?
 C53 C88 C21 C47 -141(2) . . . . ?
 C53 C88 C21 C41 0.0 . . . . ?
 C88 C19 C71 C83 145(2) . . . . ?
 C88 C19 C71 C80 1(3) . . . . ?
 C88 C19 C84 C34 -147.0(18) . . . . ?
 C88 C19 C84 C55 -7(2) . . . . ?
 C88 C53 C70 C14 138(2) . . . . ?
 C88 C53 C70 C41 0.0 . . . . ?
 C88 C53 C76 C73 -137.1(14) . . . . ?
 C88 C53 C76 C80 -1.7(19) . . . . ?
 C88 C21 C41 C49 -149(2) . . . . ?
 C88 C21 C41 C70 0.0 . . . . ?
 C21 C47 C55 C84 4(2) . . . . ?
 C21 C47 C55 C52 148.6(19) . . . . ?
 C21 C47 C44 C20 -144(2) . . . . ?
 C21 C47 C44 C38 3(3) . . . . ?
 C21 C41 C70 C14 -142.9(19) . . . . ?
 C21 C41 C70 C53 0.0 . . . . ?
 C41 C49 C38 C44 -3(3) . . . . ?
 C41 C49 C38 C35 134(2) . . . . ?
 C41 C49 C51 C39 7(3) . . . . ?
 C41 C49 C51 C43 -136(2) . . . . ?
 C70 C14 C39 C54 146(3) . . . . ?
 C70 C14 C39 C51 2(3) . . . . ?
 C70 C14 C86 C16 -148(2) . . . . ?
 C70 C14 C86 C73 -2(2) . . . . ?
 C70 C53 C88 C19 -143(2) . . . . ?
 C70 C53 C88 C21 0.0 . . . . ?
 C70 C53 C76 C73 -1(2) . . . . ?
 C70 C53 C76 C80 134.4(15) . . . . ?
 C58 C83 C34 C84 144.7(16) . . . . ?
 C58 C83 C34 C66 6(2) . . . . ?
 C58 C26 C42 C17 -145.2(19) . . . . ?
 C58 C26 C42 C64 0.0 . . . . ?
 C58 C26 C61 C60 143.5(14) . . . . ?
 C58 C26 C61 C80 0(3) . . . . ?
 C58 C57 C68 C92 -135.6(15) . . . . ?
 C58 C57 C68 C66 -1(2) . . . . ?
 C26 C58 C57 C64 0.0 . . . . ?
 C26 C58 C57 C68 140.6(18) . . . . ?
 C26 C42 C64 C57 0.0 . . . . ?
 C26 C42 C64 C62 -148(2) . . . . ?
 C26 C61 C80 C71 8(3) . . . . ?
 C26 C61 C80 C76 146(2) . . . . ?
 C42 C17 C29 C69 140.8(17) . . . . ?
 C42 C17 C29 C60 -3(2) . . . . ?
 C42 C26 C61 C60 8(2) . . . . ?
 C42 C26 C61 C80 -134.9(18) . . . . ?
 C42 C64 C57 C58 0.0 . . . . ?
 C42 C64 C57 C68 -145.8(17) . . . . ?
 C42 C64 C62 C63 135.4(16) . . . . ?
 C42 C64 C62 C23 4(2) . . . . ?
 C64 C57 C68 C92 3(2) . . . . ?
 C64 C57 C68 C66 138.0(14) . . . . ?
 C64 C62 C23 C27 -2(2) . . . . ?
 C64 C62 C23 C89 136.3(18) . . . . ?
 C57 C58 C26 C42 0.0 . . . . ?
 C57 C58 C26 C61 -142.0(19) . . . . ?
 C57 C64 C62 C63 -9(2) . . . . ?
 C57 C64 C62 C23 -140.8(15) . . . . ?
 C57 C68 C92 C63 -4(2) . . . . ?
 C57 C68 C92 C87 138(2) . . . . ?
 C57 C68 C66 C34 0(2) . . . . ?
 C57 C68 C66 C24 -141.4(18) . . . . ?
 C63 C62 C23 C27 -138(2) . . . . ?
 C63 C62 C23 C89 0.0 . . . . ?
 C63 C56 C78 C77 3(3) . . . . ?
 C63 C56 C78 C79 -143.9(16) . . . . ?
 C63 C92 C87 C24 140(2) . . . . ?
 C63 C92 C87 C77 1(3) . . . . ?
 C62 C64 C57 C58 149.7(19) . . . . ?
 C62 C64 C57 C68 4(2) . . . . ?
 C62 C63 C56 C89 0.0 . . . . ?
 C62 C63 C56 C78 143(2) . . . . ?
 C62 C63 C92 C68 -2(2) . . . . ?
 C62 C63 C92 C87 -138.3(17) . . . . ?
 C62 C23 C89 C56 0.0 . . . . ?
 C62 C23 C89 C15 -145.0(19) . . . . ?
 C23 C27 C17 C29 141.0(17) . . . . ?
 C23 C27 C17 C42 6(2) . . . . ?
 C23 C89 C56 C63 0.0 . . . . ?
 C23 C89 C56 C78 -142(2) . . . . ?
 C23 C89 C15 C85 141.6(13) . . . . ?
 C23 C89 C15 C5 9(2) . . . . ?
 C89 C56 C78 C77 141.0(17) . . . . ?
 C89 C56 C78 C79 -6(3) . . . . ?
 C89 C15 C5 C45 -7(2) . . . . ?
 C89 C15 C5 C33 135.3(18) . . . . ?
 C56 C63 C62 C64 -135.0(19) . . . . ?
 C56 C63 C62 C23 0.0 . . . . ?
 C56 C63 C92 C68 139.3(16) . . . . ?
 C56 C63 C92 C87 3(2) . . . . ?
 C56 C89 C15 C85 2(2) . . . . ?
 C56 C89 C15 C5 -130.6(16) . . . . ?
 C56 C78 C79 C72 151(2) . . . . ?
 C56 C78 C79 C85 9(2) . . . . ?
 C68 C92 C87 C24 0.0 . . . . ?
 C68 C92 C87 C77 -140(2) . . . . ?
 C92 C63 C62 C64 8(2) . . . . ?
 C92 C63 C62 C23 144(2) . . . . ?
 C92 C63 C56 C89 -147(2) . . . . ?
 C92 C63 C56 C78 -4(2) . . . . ?
 C92 C68 C66 C34 141.7(18) . . . . ?
 C92 C68 C66 C24 0.0 . . . . ?
 C92 C87 C24 C52 -141(2) . . . . ?
 C92 C87 C24 C66 0.0 . . . . ?
 C92 C87 C77 C74 141.3(17) . . . . ?
 C92 C87 C77 C78 -3(2) . . . . ?
 C87 C24 C66 C34 -143.1(17) . . . . ?
 C87 C24 C66 C68 0.0 . . . . ?
 C87 C77 C78 C56 1(2) . . . . ?
 C87 C77 C78 C79 151(2) . . . . ?
 C24 C52 C20 C44 143.9(16) . . . . ?
 C24 C52 C20 C74 1(2) . . . . ?
 C24 C87 C77 C74 4(3) . . . . ?
 C24 C87 C77 C78 -139.5(15) . . . . ?
 C66 C34 C84 C19 138.4(17) . . . . ?
 C66 C34 C84 C55 0(2) . . . . ?
 C66 C68 C92 C63 -142(2) . . . . ?
 C66 C68 C92 C87 0.0 . . . . ?
 C72 C35 C43 C51 145(3) . . . . ?
 C72 C35 C43 C75 -4(3) . . . . ?
 C72 C74 C77 C87 -146(2) . . . . ?
 C72 C74 C77 C78 0.0 . . . . ?
 C72 C79 C85 C75 -12(2) . . . . ?
 C72 C79 C85 C15 -145.8(13) . . . . ?
 C74 C20 C44 C47 143.7(18) . . . . ?
 C74 C20 C44 C38 -2(2) . . . . ?
 C74 C72 C79 C78 0.0 . . . . ?
 C74 C72 C79 C85 146.2(18) . . . . ?
 C74 C77 C78 C56 -150(2) . . . . ?
 C74 C77 C78 C79 0.0 . . . . ?
 C77 C87 C24 C52 3(2) . . . . ?
 C77 C87 C24 C66 144(2) . . . . ?
 C77 C78 C79 C72 0.0 . . . . ?
 C77 C78 C79 C85 -142(2) . . . . ?
 C78 C79 C85 C75 127.9(17) . . . . ?
 C78 C79 C85 C15 -6(2) . . . . ?
 C79 C72 C74 C20 -137.0(17) . . . . ?
 C79 C72 C74 C77 0.0 . . . . ?
 C79 C85 C15 C89 0.5(19) . . . . ?
 C79 C85 C15 C5 140.1(17) . . . . ?
 C73 C60 C61 C26 -150(2) . . . . ?
 C73 C60 C61 C80 0.0 . . . . ?
 C60 C29 C69 C16 -1(3) . . . . ?
 C60 C29 C69 C45 142(2) . . . . ?
 C60 C73 C76 C53 140.0(19) . . . . ?
 C60 C73 C76 C80 0.0 . . . . ?
 C60 C61 C80 C71 -137(2) . . . . ?
 C60 C61 C80 C76 0.0 . . . . ?
 C61 C26 C42 C17 -7(2) . . . . ?
 C61 C26 C42 C64 138(2) . . . . ?
 C61 C80 C76 C53 -139.6(17) . . . . ?
 C61 C80 C76 C73 0.0 . . . . ?
 C80 C71 C83 C34 151(2) . . . . ?
 C80 C71 C83 C58 6.5(19) . . . . ?
 C76 C53 C88 C19 -2(2) . . . . ?
 C76 C53 C88 C21 141.1(17) . . . . ?
 C76 C53 C70 C14 -2(2) . . . . ?
 C76 C53 C70 C41 -139.9(19) . . . . ?
 C76 C73 C60 C29 -147(2) . . . . ?
 C76 C73 C60 C61 0.0 . . . . ?
 C75 C43 C51 C39 1(3) . . . . ?
 C75 C43 C51 C49 151(3) . . . . ?
 C75 C85 C15 C89 -139.6(16) . . . . ?
 C75 C85 C15 C5 0.0 . . . . ?
 C85 C75 C33 C54 151(2) . . . . ?
 C85 C75 C33 C5 0.0 . . . . ?
 C85 C15 C5 C45 -142.2(19) . . . . ?
 C85 C15 C5 C33 0.0 . . . . ?
 C15 C89 C56 C63 142(2) . . . . ?
 C15 C89 C56 C78 0(2) . . . . ?
 C15 C5 C33 C54 -149(2) . . . . ?
 C15 C5 C33 C75 0.0 . . . . ?
 C5 C45 C27 C17 142.4(19) . . . . ?
 C5 C45 C27 C23 8(2) . . . . ?
 C5 C45 C69 C16 7(2) . . . . ?
 C5 C45 C69 C29 -142.7(18) . . . . ?
 C33 C54 C16 C86 138(3) . . . . ?
 C33 C54 C16 C69 2(3) . . . . ?
 C33 C75 C85 C79 -136.8(18) . . . . ?
 C33 C75 C85 C15 0.0 . . . . ?
 N2 C59 C48 C50 0.0 . . . . ?
 N4 C46 C37 C31 0.0 . . . . ?
 N6 C11 C30 C59 0.0 . . . . ?
 N7 C2 C28 C81 0.0 . . . . ?
 N9 C1 C10 C40 0.0 . . . . ?
 N18 C2 C9 C36 0.0 . . . . ?
 N18 C81 C82 C36 0.0 . . . . ?
 N20 C40 C65 C67 0.0 . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'


#==============================================================================

#     End of CIF

#==============================================================================

 
