data_tx410-a_sq
_audit_creation_date               2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C87 H90 O6'
_chemical_formula_sum              'C87 H90 O6'
_chemical_formula_weight           1231.58
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHONPF
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'
 'O' 'O' 0.0492 0.0322 '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             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     23.3453(2)
_cell_length_b                     17.96290(10)
_cell_length_c                     23.3923(2)
_cell_angle_alpha                  90
_cell_angle_beta                   115.9080(10)
_cell_angle_gamma                  90
_cell_volume                       8823.65(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      36485
_cell_measurement_temperature      169.99(10)
_cell_measurement_theta_max        73.7540
_cell_measurement_theta_min        3.2290
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.440
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.54867
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_density_diffrn      0.927
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2640
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.35
_exptl_crystal_size_min            0.15
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0252
_diffrn_reflns_av_unetI/netI       0.0211
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.959
_diffrn_reflns_limit_h_max         29
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              72701
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.959
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.401
_diffrn_reflns_theta_min           3.235
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        169.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -76.00 -51.00   0.50    0.20    --  -46.95 124.00-177.00   50
  2  ω   -118.00 -73.00   0.50    0.20    --  -46.95-124.00 103.00   90
  3  ω   -112.00 -87.00   0.50    0.20    --  -46.95-147.00 -61.00   50
  4  ω     44.00  70.00   0.50    0.20    --   46.95-147.00 -61.00   52
  5  ω     19.00  92.00   0.50    0.20    --   46.95-124.00 103.00  146
  6  ω     66.00  91.00   0.50    0.20    --   46.95 147.00 -12.00   50
  7  ω   -144.00-119.00   0.50    1.20    --  -99.00-124.00 103.00   50
  8  ω   -136.00-111.00   0.50    1.20    --  -99.00-147.00 -61.00   50
  9  ω   -103.00 -78.00   0.50    1.20    --  -99.00 147.00 -12.00   50
 10  ω     63.00 168.00   0.50    1.20    --  103.25 147.00 -12.00  210
 11  ω     73.00  98.00   0.50    1.20    --  103.25-124.00 103.00   50
 12  ω     57.00  82.00   0.50    1.20    --  103.25-147.00 -61.00   50
 13  ω    103.00 168.00   0.50    1.20    --  103.25 124.00-177.00  130
 14  ω   -112.00 -25.00   0.50    0.20    --  -46.95 -77.00  90.00  174
 15  ω     35.00 119.00   0.50    0.20    --   46.95  38.00 -60.00  168
 16  ω   -167.00 -87.00   0.50    1.20    --  -99.00 -45.00   0.00  160
 17  ω   -116.00 -27.00   0.50    1.20    --  -99.00 125.00 -30.00  178
 18  ω    109.00 169.00   0.50    1.20    --  103.25  45.00-180.00  120
 19  ω     34.00 109.00   0.50    1.20    --  103.25 -94.00 120.00  150
 20  ω     32.00 119.00   0.50    1.20    --  103.25 -61.00-120.00  174
 21  ω     75.00 101.00   0.50    1.20    --  103.25 -94.00-180.00   52
 22  ω     33.00 112.00   0.50    1.20    --  103.25 -45.00-120.00  158
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0296704000
_diffrn_orient_matrix_UB_12        0.0681478000
_diffrn_orient_matrix_UB_13        0.0427736000
_diffrn_orient_matrix_UB_21        0.0459252000
_diffrn_orient_matrix_UB_22        -0.0515870000
_diffrn_orient_matrix_UB_23        0.0527319000
_diffrn_orient_matrix_UB_31        0.0489347000
_diffrn_orient_matrix_UB_32        0.0071045000
_diffrn_orient_matrix_UB_33        -0.0274024000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  14495
_reflns_number_total               17519
_reflns_odcompleteness_completeness  99.91
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.638
_refine_diff_density_min           -0.383
_refine_diff_density_rms           0.047
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.995
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       962
_refine_ls_number_reflns           17519
_refine_ls_number_restraints       418
_refine_ls_R_factor_all            0.0790
_refine_ls_R_factor_gt             0.0710
_refine_ls_restrained_S_all        2.053
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2370
_refine_ls_wR_factor_ref           0.2459
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77A-C76 = C77-C76 = C78-C77 = C78A-C77A = C79A-C78A = C79-C78 = C71-C70 =
 C71A-C70A = C70-C69 = C70A-C69A = C69A-C68 = C69-C68
 1.54 with sigma of 0.01
 C73-C72 = C73A-C72 = C74A-C73A = C74-C73 = C75-C74 = C75A-C74A
 1.54 with sigma of 0.01
 C76-C78
 2.5 with sigma of 0.02
 C76-C78A
 2.5 with sigma of 0.02
 C77A-C79A
 2.5 with sigma of 0.02
 C73A-C75A
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C77 \\sim C78 \\sim C79 \\sim C77A \\sim C78A \\sim C79A \\sim C69 \\sim C70
\\sim C71 \\sim C69A \\sim C70A \\sim C71A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C73 \\sim C74 \\sim C75 \\sim C73A \\sim C74A \\sim C75A \\sim C72: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
C85 \\sim C86 \\sim C87 \\sim C86A \\sim C87A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
C81 \\sim C82 \\sim C83 \\sim C82A \\sim C83A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C69A)
\\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C78A)
\\sim Ueq, Uanis(C79A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73A)
\\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(C75A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C83A)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C86A) \\sim Ueq, Uanis(C87A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=
 Sof(H70D)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Sof(H76C)=Sof(H76D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C78A)=Sof(H78C)=
 Sof(H78D)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(2)
 Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=
 Sof(H74D)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(3)
 Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(3)
 Sof(H85C)=Sof(H85D)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87D)=
 Sof(H87E)=Sof(H87F)=1-FVAR(4)
 Sof(H85A)=Sof(H85B)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=FVAR(4)
 Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=1-FVAR(5)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=FVAR(5)
5.a Riding coordinates:
 C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C), C83(H83A,H83B,
 H83C), C87(H87A,H87B,H87C), C71A(H71D,H71E,H71F), C79A(H79D,H79E,H79F),
 C75A(H75D,H75E,H75F), C83A(H83D,H83E,H83F)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C28(H28), C31(H31), C49(H49), C52(H52)
5.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C42(H42A,H42B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C68(H68A,H68B), C68(H68C,H68D), C69(H69A,H69B),
 C70(H70A,H70B), C72(H72A,H72B), C72(H72C,H72D), C73(H73A,H73B), C74(H74A,H74B),
  C76(H76A,H76B), C76(H76C,H76D), C77(H77A,H77B), C78(H78A,H78B), C80(H80A,
 H80B), C81(H81A,H81B), C81(H81C,H81D), C82(H82A,H82B), C84(H84A,H84B),
 C85(H85A,H85B), C85(H85C,H85D), C86(H86A,H86B), C69A(H69C,H69D), C70A(H70C,
 H70D), C77A(H77C,H77D), C78A(H78C,H78D), C73A(H73C,H73D), C74A(H74C,H74D),
 C86A(H86C,H86D), C82A(H82C,H82D)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C11(H11), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C23(H23), C26(H26), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C41(H41),
  C44(H44), C47(H47), C53(H53), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61)
5.e Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C87A(H87D,H87E,H87F)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       dual
_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
 O1 O 0.53803(5) 0.50029(6) 0.44029(6) 0.0573(3) Uani 1 1 d . . . . .
 O2 O 0.35666(5) 0.64093(6) 0.24022(6) 0.0612(3) Uani 1 1 d . . . . .
 O3 O 0.40216(7) 0.77552(11) 0.63795(7) 0.0877(5) Uani 1 1 d . . . . .
 O4 O 0.17525(7) 0.82790(9) 0.44034(8) 0.0811(4) Uani 1 1 d . . . . .
 O5 O 0.28501(7) 0.34868(9) 0.56065(7) 0.0755(4) Uani 1 1 d . . . . .
 O6 O 0.11598(6) 0.41730(8) 0.32939(7) 0.0696(3) Uani 1 1 d . . . . .
 C1 C 0.20812(7) 0.35322(9) 0.40052(8) 0.0569(4) Uani 1 1 d . . . . .
 C2 C 0.26976(7) 0.32771(9) 0.41670(8) 0.0536(4) Uani 1 1 d . . . . .
 H2 H 0.292531 0.304323 0.455616 0.064 Uiso 1 1 calc R . . . .
 C3 C 0.29724(7) 0.33677(8) 0.37572(7) 0.0497(3) Uani 1 1 d . . . . .
 C4 C 0.26344(7) 0.37095(8) 0.31688(7) 0.0493(3) Uani 1 1 d . . . . .
 C5 C 0.20252(7) 0.39779(9) 0.29987(8) 0.0540(4) Uani 1 1 d . . . . .
 H5 H 0.179956 0.420715 0.260696 0.065 Uiso 1 1 calc R . . . .
 C6 C 0.17538(7) 0.39003(10) 0.34216(9) 0.0578(4) Uani 1 1 d . . . . .
 C7 C 0.36367(6) 0.31126(8) 0.38664(7) 0.0498(3) Uani 1 1 d . . . . .
 H7 H 0.387527 0.287618 0.428140 0.060 Uiso 1 1 calc R . . . .
 C8 C 0.39722(6) 0.37969(8) 0.37673(7) 0.0476(3) Uani 1 1 d . . . . .
 C9 C 0.36256(6) 0.41357(8) 0.31775(7) 0.0476(3) Uani 1 1 d . . . . .
 C10 C 0.30032(6) 0.37406(8) 0.27725(7) 0.0493(3) Uani 1 1 d . . . . .
 H10 H 0.276383 0.397832 0.235826 0.059 Uiso 1 1 calc R . . . .
 C11 C 0.45580(6) 0.40691(8) 0.41849(7) 0.0484(3) Uani 1 1 d . . . . .
 H11 H 0.478919 0.383662 0.457403 0.058 Uiso 1 1 calc R . . . .
 C12 C 0.48007(6) 0.46992(8) 0.40163(7) 0.0482(3) Uani 1 1 d . . . . .
 C13 C 0.44554(6) 0.50605(8) 0.34330(8) 0.0474(3) Uani 1 1 d . . . . .
 C14 C 0.38640(6) 0.47649(8) 0.30173(7) 0.0481(3) Uani 1 1 d . . . . .
 H14 H 0.362839 0.499515 0.262805 0.058 Uiso 1 1 calc R . . . .
 C15 C 0.35331(7) 0.25998(8) 0.33122(8) 0.0509(3) Uani 1 1 d . . . . .
 C16 C 0.37429(8) 0.18737(9) 0.33547(9) 0.0599(4) Uani 1 1 d . . . . .
 H16 H 0.396962 0.165070 0.374906 0.072 Uiso 1 1 calc R . . . .
 C17 C 0.36097(10) 0.14828(11) 0.27997(11) 0.0729(5) Uani 1 1 d . . . . .
 H17 H 0.375312 0.099567 0.282282 0.087 Uiso 1 1 calc R . . . .
 C18 C 0.32688(10) 0.18065(11) 0.22167(10) 0.0751(5) Uani 1 1 d . . . . .
 H18 H 0.317994 0.153450 0.184921 0.090 Uiso 1 1 calc R . . . .
 C19 C 0.30539(8) 0.25391(10) 0.21689(9) 0.0627(4) Uani 1 1 d . . . . .
 H19 H 0.282424 0.275678 0.177279 0.075 Uiso 1 1 calc R . . . .
 C20 C 0.31871(7) 0.29368(9) 0.27185(8) 0.0514(3) Uani 1 1 d . . . . .
 C21 C 0.47020(7) 0.57536(8) 0.32515(8) 0.0517(4) Uani 1 1 d . . . . .
 H21A H 0.458131 0.574358 0.279871 0.062 Uiso 1 1 calc R . . . .
 H21B H 0.516337 0.575749 0.347233 0.062 Uiso 1 1 calc R . . . .
 C22 C 0.44460(6) 0.64599(8) 0.34121(8) 0.0486(3) Uani 1 1 d . . . . .
 C23 C 0.47774(6) 0.68166(8) 0.39939(7) 0.0488(3) Uani 1 1 d . . . . .
 H23 H 0.515988 0.661643 0.428924 0.059 Uiso 1 1 calc R . . . .
 C24 C 0.45477(6) 0.74629(8) 0.41401(7) 0.0492(3) Uani 1 1 d . . . . .
 C25 C 0.39668(6) 0.77593(8) 0.36983(7) 0.0486(3) Uani 1 1 d . . . . .
 C26 C 0.36277(7) 0.74171(8) 0.31190(8) 0.0524(4) Uani 1 1 d . . . . .
 H26 H 0.324286 0.761620 0.282733 0.063 Uiso 1 1 calc R . . . .
 C27 C 0.38674(7) 0.67708(8) 0.29756(8) 0.0516(3) Uani 1 1 d . . . . .
 C28 C 0.48583(7) 0.79331(8) 0.47368(7) 0.0506(3) Uani 1 1 d . . . . .
 H28 H 0.526624 0.772897 0.504438 0.061 Uiso 1 1 calc R . . . .
 C29 C 0.43717(7) 0.79968(8) 0.50036(8) 0.0517(3) Uani 1 1 d . . . . .
 C30 C 0.37906(7) 0.82900(8) 0.45649(8) 0.0515(3) Uani 1 1 d . . . . .
 C31 C 0.37803(7) 0.84733(8) 0.39304(8) 0.0508(3) Uani 1 1 d . . . . .
 H31 H 0.337124 0.867653 0.362432 0.061 Uiso 1 1 calc R . . . .
 C32 C 0.43348(7) 0.90095(8) 0.40807(8) 0.0525(4) Uani 1 1 d . . . . .
 C33 C 0.43022(9) 0.97257(9) 0.38488(9) 0.0593(4) Uani 1 1 d . . . . .
 H33 H 0.391410 0.992296 0.356233 0.071 Uiso 1 1 calc R . . . .
 C34 C 0.48562(10) 1.01465(10) 0.40494(10) 0.0678(5) Uani 1 1 d . . . . .
 H34 H 0.483677 1.062859 0.389697 0.081 Uiso 1 1 calc R . . . .
 C35 C 0.54303(9) 0.98589(10) 0.44687(10) 0.0668(5) Uani 1 1 d . . . . .
 H35 H 0.579787 1.014421 0.459455 0.080 Uiso 1 1 calc R . . . .
 C36 C 0.54664(8) 0.91369(10) 0.47092(9) 0.0595(4) Uani 1 1 d . . . . .
 H36 H 0.585566 0.894409 0.499735 0.071 Uiso 1 1 calc R . . . .
 C37 C 0.49206(7) 0.87148(9) 0.45153(8) 0.0513(3) Uani 1 1 d . . . . .
 C38 C 0.33076(7) 0.84062(9) 0.47489(9) 0.0565(4) Uani 1 1 d . . . . .
 H38 H 0.292165 0.860394 0.445828 0.068 Uiso 1 1 calc R . . . .
 C39 C 0.33890(8) 0.82331(10) 0.53585(9) 0.0611(4) Uani 1 1 d . . . . .
 C40 C 0.39740(8) 0.79191(11) 0.57856(9) 0.0641(4) Uani 1 1 d . . . . .
 C41 C 0.44622(7) 0.78080(10) 0.56083(8) 0.0578(4) Uani 1 1 d . . . . .
 H41 H 0.484826 0.760732 0.589571 0.069 Uiso 1 1 calc R . . . .
 C42 C 0.28572(9) 0.83827(12) 0.55483(11) 0.0708(5) Uani 1 1 d . . . . .
 H42A H 0.262794 0.882508 0.532908 0.085 Uiso 1 1 calc R . . . .
 H42B H 0.304128 0.848256 0.600105 0.085 Uiso 1 1 calc R . . . .
 C43 C 0.23908(8) 0.77431(12) 0.53981(10) 0.0660(4) Uani 1 1 d . . . . .
 C44 C 0.25076(8) 0.71719(12) 0.58382(9) 0.0650(4) Uani 1 1 d . . . . .
 H44 H 0.287158 0.718836 0.622308 0.078 Uiso 1 1 calc R . . . .
 C45 C 0.20906(8) 0.65818(12) 0.57112(9) 0.0637(4) Uani 1 1 d . . . . .
 C46 C 0.15393(8) 0.65597(12) 0.51381(9) 0.0639(4) Uani 1 1 d . . . . .
 C47 C 0.14163(8) 0.71131(12) 0.46915(10) 0.0660(4) Uani 1 1 d . . . . .
 H47 H 0.105185 0.709399 0.430718 0.079 Uiso 1 1 calc R . . . .
 C48 C 0.18426(9) 0.76993(12) 0.48219(10) 0.0682(5) Uani 1 1 d . . . . .
 C49 C 0.21480(9) 0.59254(12) 0.61430(9) 0.0664(5) Uani 1 1 d . . . . .
 H49 H 0.253576 0.594117 0.654493 0.080 Uiso 1 1 calc R . . . .
 C50 C 0.21035(8) 0.52330(12) 0.57545(9) 0.0649(4) Uani 1 1 d . . . . .
 C51 C 0.15529(8) 0.52135(12) 0.51825(9) 0.0633(4) Uani 1 1 d . . . . .
 C52 C 0.11231(8) 0.58816(12) 0.50828(10) 0.0663(5) Uani 1 1 d . . . . .
 H52 H 0.073629 0.586381 0.468013 0.080 Uiso 1 1 calc R . . . .
 C53 C 0.25480(8) 0.46673(12) 0.59109(9) 0.0663(4) Uani 1 1 d . . . . .
 H53 H 0.291612 0.468290 0.629214 0.080 Uiso 1 1 calc R . . . .
 C54 C 0.24404(8) 0.40740(12) 0.54932(10) 0.0652(4) Uani 1 1 d . . . . .
 C55 C 0.18877(8) 0.40454(11) 0.49118(9) 0.0636(4) Uani 1 1 d . . . . .
 C56 C 0.14492(8) 0.46221(11) 0.47692(9) 0.0638(4) Uani 1 1 d . . . . .
 H56 H 0.107953 0.461026 0.438931 0.077 Uiso 1 1 calc R . . . .
 C57 C 0.15378(9) 0.59470(13) 0.62345(11) 0.0706(5) Uani 1 1 d . . . . .
 C58 C 0.15014(12) 0.60129(16) 0.68067(12) 0.0849(6) Uani 1 1 d . . . . .
 H58 H 0.186914 0.602315 0.718848 0.102 Uiso 1 1 calc R . . . .
 C59 C 0.09008(13) 0.6064(2) 0.67998(14) 0.1009(9) Uani 1 1 d . . . . .
 H59 H 0.086798 0.611716 0.717979 0.121 Uiso 1 1 calc R . . . .
 C60 C 0.03571(13) 0.60351(19) 0.62333(15) 0.0997(8) Uani 1 1 d . . . . .
 H60 H -0.003910 0.606871 0.623640 0.120 Uiso 1 1 calc R . . . .
 C61 C 0.03904(10) 0.59572(15) 0.56599(13) 0.0839(6) Uani 1 1 d . . . . .
 H61 H 0.002110 0.592635 0.528073 0.101 Uiso 1 1 calc R . . . .
 C62 C 0.09857(9) 0.59260(13) 0.56609(11) 0.0701(5) Uani 1 1 d . . . . .
 C63 C 0.17748(9) 0.34155(11) 0.44522(10) 0.0665(4) Uani 1 1 d . . . . .
 H63A H 0.131968 0.335228 0.420230 0.080 Uiso 1 1 calc R . . . .
 H63B H 0.194034 0.296006 0.469038 0.080 Uiso 1 1 calc R . . . .
 C64 C 0.58229(7) 0.45444(9) 0.48987(8) 0.0544(4) Uani 1 1 d . . . . .
 H64A H 0.583268 0.404994 0.473647 0.065 Uiso 1 1 calc R . . . .
 H64B H 0.569550 0.450011 0.524027 0.065 Uiso 1 1 calc R . . . .
 C65 C 0.64710(8) 0.48971(11) 0.51423(10) 0.0685(5) Uani 1 1 d . . . . .
 H65A H 0.645373 0.539046 0.530265 0.082 Uiso 1 1 calc R . . . .
 H65B H 0.658586 0.495227 0.479295 0.082 Uiso 1 1 calc R . . . .
 C66 C 0.69842(9) 0.44427(14) 0.56694(11) 0.0835(6) Uani 1 1 d . . . . .
 H66A H 0.737963 0.472189 0.584031 0.100 Uiso 1 1 calc R . . . .
 H66B H 0.685957 0.436806 0.601014 0.100 Uiso 1 1 calc R . . . .
 C67 C 0.70948(12) 0.37002(17) 0.54438(15) 0.1032(9) Uani 1 1 d . . . . .
 H67A H 0.723327 0.377055 0.511681 0.155 Uiso 1 1 calc GR . . . .
 H67B H 0.670591 0.341925 0.527703 0.155 Uiso 1 1 calc GR . . . .
 H67C H 0.741609 0.343482 0.579296 0.155 Uiso 1 1 calc GR . . . .
 C68 C 0.30197(13) 0.67659(16) 0.19310(11) 0.1047(10) Uani 1 1 d D . . . .
 H68A H 0.311099 0.728720 0.190012 0.126 Uiso 0.710(7) 1 calc R . P A 1
 H68B H 0.266881 0.673607 0.204672 0.126 Uiso 0.710(7) 1 calc R . P A 1
 H68C H 0.314002 0.712437 0.169275 0.126 Uiso 0.290(7) 1 calc R . P A 2
 H68D H 0.278004 0.701947 0.212274 0.126 Uiso 0.290(7) 1 calc R . P A 2
 C69 C 0.2838(2) 0.6382(2) 0.12944(18) 0.0882(13) Uani 0.710(7) 1 d D U P A 1
 H69A H 0.256266 0.670079 0.094864 0.106 Uiso 0.710(7) 1 calc R . P A 1
 H69B H 0.321652 0.627084 0.123692 0.106 Uiso 0.710(7) 1 calc R . P A 1
 C70 C 0.2493(2) 0.5667(3) 0.1305(2) 0.1164(17) Uani 0.710(7) 1 d D U P A 1
 H70A H 0.216250 0.577868 0.143689 0.140 Uiso 0.710(7) 1 calc R . P A 1
 H70B H 0.279196 0.532567 0.161194 0.140 Uiso 0.710(7) 1 calc R . P A 1
 C71 C 0.2197(3) 0.5299(3) 0.0653(3) 0.137(2) Uani 0.710(7) 1 d D U P A 1
 H71A H 0.204625 0.567655 0.032998 0.206 Uiso 0.710(7) 1 d R . P A 1
 H71B H 0.184755 0.499035 0.061718 0.206 Uiso 0.710(7) 1 d R . P A 1
 H71C H 0.251195 0.500015 0.060118 0.206 Uiso 0.710(7) 1 d R . P A 1
 C72 C 0.46168(13) 0.7486(2) 0.68438(13) 0.1080(10) Uani 1 1 d D U . . .
 H72A H 0.495541 0.770960 0.676775 0.130 Uiso 0.646(6) 1 calc R . P B 1
 H72B H 0.467083 0.764578 0.726050 0.130 Uiso 0.646(6) 1 calc R . P B 1
 H72C H 0.489046 0.790381 0.705619 0.130 Uiso 0.354(6) 1 calc R . P B 2
 H72D H 0.482330 0.719720 0.663657 0.130 Uiso 0.354(6) 1 calc R . P B 2
 C73 C 0.4678(2) 0.6725(3) 0.6847(2) 0.0943(13) Uani 0.646(6) 1 d D U P B 1
 H73A H 0.511896 0.658170 0.709530 0.113 Uiso 0.646(6) 1 calc R . P B 1
 H73B H 0.453788 0.654011 0.641709 0.113 Uiso 0.646(6) 1 calc R . P B 1
 C74 C 0.4223(4) 0.6379(4) 0.7170(4) 0.139(3) Uani 0.646(6) 1 d D U P B 1
 H74A H 0.440807 0.644691 0.762708 0.167 Uiso 0.646(6) 1 calc R . P B 1
 H74B H 0.379191 0.657263 0.697444 0.167 Uiso 0.646(6) 1 calc R . P B 1
 C75 C 0.4264(2) 0.5576(3) 0.6980(2) 0.0986(14) Uani 0.646(6) 1 d D U P B 1
 H75A H 0.410093 0.554262 0.652631 0.148 Uiso 0.646(6) 1 d R . P B 1
 H75B H 0.401363 0.526722 0.711921 0.148 Uiso 0.646(6) 1 d R . P B 1
 H75C H 0.469873 0.541012 0.717521 0.148 Uiso 0.646(6) 1 d R . P B 1
 C76 C 0.11794(12) 0.82871(16) 0.38283(13) 0.0929(7) Uani 1 1 d D . . . .
 H76A H 0.081328 0.825013 0.391986 0.111 Uiso 0.719(7) 1 calc R . P C 1
 H76B H 0.117139 0.786940 0.356205 0.111 Uiso 0.719(7) 1 calc R . P C 1
 H76C H 0.101037 0.778628 0.372252 0.111 Uiso 0.281(7) 1 calc R . P C 2
 H76D H 0.126391 0.847270 0.348317 0.111 Uiso 0.281(7) 1 calc R . P C 2
 C77 C 0.1161(2) 0.8999(2) 0.3499(2) 0.1129(17) Uani 0.719(7) 1 d D U P C 1
 H77A H 0.082975 0.897276 0.306652 0.136 Uiso 0.719(7) 1 calc R . P C 1
 H77B H 0.156462 0.907042 0.348091 0.136 Uiso 0.719(7) 1 calc R . P C 1
 C78 C 0.1036(3) 0.9656(3) 0.3832(4) 0.146(2) Uani 0.719(7) 1 d D U P C 1
 H78A H 0.134749 0.965189 0.427361 0.175 Uiso 0.719(7) 1 calc R . P C 1
 H78B H 0.109823 1.010984 0.364149 0.175 Uiso 0.719(7) 1 calc R . P C 1
 C79 C 0.0383(4) 0.9672(6) 0.3806(7) 0.228(5) Uani 0.719(7) 1 d D U P C 1
 H79A H 0.009454 0.997234 0.346036 0.343 Uiso 0.719(7) 1 d R . P C 1
 H79B H 0.041924 0.987284 0.420067 0.343 Uiso 0.719(7) 1 d R . P C 1
 H79C H 0.022264 0.917174 0.375676 0.343 Uiso 0.719(7) 1 d R . P C 1
 C80 C 0.34036(10) 0.34560(15) 0.61977(13) 0.0843(6) Uani 1 1 d . . . . .
 H80A H 0.328297 0.347458 0.654512 0.101 Uiso 1 1 calc R . . . .
 H80B H 0.367619 0.387925 0.623625 0.101 Uiso 1 1 calc R . . . .
 C81 C 0.37557(12) 0.27430(16) 0.62292(14) 0.0904(7) Uani 1 1 d . U . . .
 H81A H 0.394428 0.277044 0.593356 0.108 Uiso 0.614(6) 1 calc R . P D 1
 H81B H 0.345684 0.233123 0.610126 0.108 Uiso 0.614(6) 1 calc R . P D 1
 H81C H 0.381477 0.269020 0.584577 0.108 Uiso 0.386(6) 1 calc R . P D 2
 H81D H 0.417293 0.276171 0.658848 0.108 Uiso 0.386(6) 1 calc R . P D 2
 C82 C 0.4293(2) 0.2593(3) 0.6916(2) 0.0911(13) Uani 0.614(6) 1 d . U P D 1
 H82A H 0.456763 0.302619 0.705542 0.109 Uiso 0.614(6) 1 calc R . P D 1
 H82B H 0.409705 0.253027 0.720325 0.109 Uiso 0.614(6) 1 calc R . P D 1
 C83 C 0.4693(2) 0.1922(3) 0.6964(3) 0.1034(16) Uani 0.614(6) 1 d . U P D 1
 H83A H 0.484155 0.194365 0.664170 0.155 Uiso 0.614(6) 1 d R . P D 1
 H83B H 0.444545 0.147795 0.691040 0.155 Uiso 0.614(6) 1 d R . P D 1
 H83C H 0.505055 0.191645 0.737590 0.155 Uiso 0.614(6) 1 d R . P D 1
 C84 C 0.08356(11) 0.45871(18) 0.27156(15) 0.0997(9) Uani 1 1 d . . . . .
 H84A H 0.072036 0.425785 0.235336 0.120 Uiso 1 1 calc R . . . .
 H84B H 0.111470 0.497079 0.268785 0.120 Uiso 1 1 calc R . . . .
 C85 C 0.02526(13) 0.4934(2) 0.27048(18) 0.1124(10) Uani 1 1 d . U . . .
 H85A H 0.004393 0.458009 0.286519 0.135 Uiso 0.716(5) 1 calc R . P E 1
 H85B H -0.004004 0.505285 0.226971 0.135 Uiso 0.716(5) 1 calc R . P E 1
 H85C H -0.004838 0.452647 0.260845 0.135 Uiso 0.284(5) 1 calc R . P E 2
 H85D H 0.036933 0.506595 0.314386 0.135 Uiso 0.284(5) 1 calc R . P E 2
 C86 C 0.0408(2) 0.5651(3) 0.3112(2) 0.1038(13) Uani 0.716(5) 1 d . U P E 1
 H86A H 0.071765 0.554134 0.354288 0.125 Uiso 0.716(5) 1 calc R . P E 1
 H86B H 0.059071 0.602032 0.293682 0.125 Uiso 0.716(5) 1 calc R . P E 1
 C87 C -0.0193(3) 0.5952(3) 0.3116(4) 0.142(2) Uani 0.716(5) 1 d . U P E 1
 H87A H -0.050838 0.602651 0.268632 0.213 Uiso 0.716(5) 1 d R . P E 1
 H87B H -0.009978 0.641881 0.333752 0.213 Uiso 0.716(5) 1 d R . P E 1
 H87C H -0.035288 0.560771 0.332532 0.213 Uiso 0.716(5) 1 d R . P E 1
 C69A C 0.2623(5) 0.6118(6) 0.1494(5) 0.099(3) Uani 0.290(7) 1 d D U P A 2
 H69C H 0.270469 0.564900 0.172119 0.119 Uiso 0.290(7) 1 calc R . P A 2
 H69D H 0.216995 0.622337 0.130470 0.119 Uiso 0.290(7) 1 calc R . P A 2
 C70A C 0.2885(6) 0.6119(8) 0.0994(5) 0.120(4) Uani 0.290(7) 1 d D U P A 2
 H70C H 0.286985 0.662258 0.083823 0.144 Uiso 0.290(7) 1 calc R . P A 2
 H70D H 0.332704 0.596342 0.119412 0.144 Uiso 0.290(7) 1 calc R . P A 2
 C71A C 0.2510(9) 0.5603(10) 0.0431(7) 0.151(6) Uani 0.290(7) 1 d D U P A 2
 H71D H 0.206501 0.563781 0.032524 0.227 Uiso 0.290(7) 1 d R . P A 2
 H71E H 0.265171 0.509991 0.054764 0.227 Uiso 0.290(7) 1 d R . P A 2
 H71F H 0.257861 0.574611 0.007014 0.227 Uiso 0.290(7) 1 d R . P A 2
 C77A C 0.0694(9) 0.8793(9) 0.3918(13) 0.221(9) Uani 0.281(7) 1 d D U P C 2
 H77C H 0.055314 0.855083 0.420513 0.265 Uiso 0.281(7) 1 calc R . P C 2
 H77D H 0.032598 0.885393 0.351203 0.265 Uiso 0.281(7) 1 calc R . P C 2
 C78A C 0.0963(11) 0.9569(9) 0.4186(10) 0.177(6) Uani 0.281(7) 1 d D U P C 2
 H78C H 0.088743 0.967328 0.455422 0.213 Uiso 0.281(7) 1 calc R . P C 2
 H78D H 0.141973 0.957444 0.432082 0.213 Uiso 0.281(7) 1 calc R . P C 2
 C79A C 0.0644(14) 1.0174(13) 0.3677(13) 0.226(9) Uani 0.281(7) 1 d D U P C 2
 H79D H 0.040613 0.989969 0.329324 0.339 Uiso 0.281(7) 1 d R . P C 2
 H79E H 0.096433 1.046659 0.362844 0.339 Uiso 0.281(7) 1 d R . P C 2
 H79F H 0.036203 1.049699 0.376114 0.339 Uiso 0.281(7) 1 d R . P C 2
 C73A C 0.4525(4) 0.6999(4) 0.7337(3) 0.088(2) Uani 0.354(6) 1 d D U P B 2
 H73C H 0.428585 0.726481 0.752208 0.106 Uiso 0.354(6) 1 calc R . P B 2
 H73D H 0.493432 0.685659 0.767426 0.106 Uiso 0.354(6) 1 calc R . P B 2
 C74A C 0.4145(7) 0.6286(7) 0.6963(7) 0.123(4) Uani 0.354(6) 1 d D U P B 2
 H74C H 0.371727 0.642711 0.666464 0.148 Uiso 0.354(6) 1 calc R . P B 2
 H74D H 0.435602 0.606865 0.672626 0.148 Uiso 0.354(6) 1 calc R . P B 2
 C75A C 0.4117(11) 0.5722(11) 0.7433(10) 0.239(8) Uani 0.354(6) 1 d D U P B 2
 H75D H 0.384853 0.530927 0.721727 0.359 Uiso 0.354(6) 1 d R . P B 2
 H75E H 0.394623 0.597077 0.768807 0.359 Uiso 0.354(6) 1 d R . P B 2
 H75F H 0.453783 0.554487 0.770117 0.359 Uiso 0.354(6) 1 d R . P B 2
 C86A C -0.0100(6) 0.5516(9) 0.2363(7) 0.123(4) Uani 0.284(5) 1 d . U P E 2
 H86C H 0.016507 0.595550 0.251382 0.148 Uiso 0.284(5) 1 calc R . P E 2
 H86D H -0.016825 0.543783 0.192747 0.148 Uiso 0.284(5) 1 calc R . P E 2
 C87A C -0.0631(5) 0.5680(8) 0.2341(5) 0.122(4) Uani 0.284(5) 1 d . U P E 2
 H87D H -0.075606 0.616588 0.215868 0.183 Uiso 0.284(5) 1 calc GR . P E 2
 H87E H -0.060213 0.567746 0.276373 0.183 Uiso 0.284(5) 1 calc GR . P E 2
 H87F H -0.094270 0.532093 0.208541 0.183 Uiso 0.284(5) 1 calc GR . P E 2
 C82A C 0.3408(4) 0.2106(5) 0.6295(4) 0.107(2) Uani 0.386(6) 1 d . U P D 2
 H82C H 0.301445 0.201913 0.591627 0.129 Uiso 0.386(6) 1 calc R . P D 2
 H82D H 0.332250 0.214347 0.666379 0.129 Uiso 0.386(6) 1 calc R . P D 2
 C83A C 0.3923(8) 0.1521(9) 0.6381(8) 0.182(6) Uani 0.386(6) 1 d . U P D 2
 H83D H 0.414611 0.167154 0.613862 0.272 Uiso 0.386(6) 1 d R . P D 2
 H83E H 0.371491 0.105324 0.622252 0.272 Uiso 0.386(6) 1 d R . P D 2
 H83F H 0.422061 0.146794 0.681942 0.272 Uiso 0.386(6) 1 d R . P D 2


_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
 O1 C12 1.3702(16) . ?
 O1 C64 1.4297(19) . ?
 O2 C27 1.3751(19) . ?
 O2 C68 1.423(2) . ?
 O3 C40 1.376(2) . ?
 O3 C72 1.423(3) . ?
 O4 C48 1.381(3) . ?
 O4 C76 1.424(3) . ?
 O5 C54 1.370(2) . ?
 O5 C80 1.423(3) . ?
 O6 C6 1.375(2) . ?
 O6 C84 1.436(3) . ?
 C1 C2 1.396(2) . ?
 C1 C6 1.405(2) . ?
 C1 C63 1.517(3) . ?
 C2 C3 1.376(3) . ?
 C3 C4 1.395(2) . ?
 C3 C7 1.528(2) . ?
 C4 C5 1.385(2) . ?
 C4 C10 1.517(2) . ?
 C5 C6 1.396(3) . ?
 C7 C8 1.529(2) . ?
 C7 C15 1.521(2) . ?
 C8 C9 1.398(2) . ?
 C8 C11 1.3771(19) . ?
 C9 C10 1.5197(18) . ?
 C9 C14 1.382(2) . ?
 C10 C20 1.527(2) . ?
 C11 C12 1.397(2) . ?
 C12 C13 1.404(2) . ?
 C13 C14 1.4003(19) . ?
 C13 C21 1.508(2) . ?
 C15 C16 1.382(2) . ?
 C15 C20 1.402(2) . ?
 C16 C17 1.387(3) . ?
 C17 C18 1.372(3) . ?
 C18 C19 1.395(3) . ?
 C19 C20 1.382(2) . ?
 C21 C22 1.518(2) . ?
 C22 C23 1.393(2) . ?
 C22 C27 1.4050(19) . ?
 C23 C24 1.383(2) . ?
 C24 C25 1.4020(18) . ?
 C24 C28 1.518(2) . ?
 C25 C26 1.380(2) . ?
 C25 C31 1.528(2) . ?
 C26 C27 1.392(2) . ?
 C28 C29 1.521(2) . ?
 C28 C37 1.525(2) . ?
 C29 C30 1.398(2) . ?
 C29 C41 1.378(2) . ?
 C30 C31 1.510(2) . ?
 C30 C38 1.387(2) . ?
 C31 C32 1.526(2) . ?
 C32 C33 1.385(2) . ?
 C32 C37 1.403(2) . ?
 C33 C34 1.391(3) . ?
 C34 C35 1.370(3) . ?
 C35 C36 1.402(3) . ?
 C36 C37 1.378(2) . ?
 C38 C39 1.389(3) . ?
 C39 C40 1.410(3) . ?
 C39 C42 1.514(3) . ?
 C40 C41 1.387(3) . ?
 C42 C43 1.515(3) . ?
 C43 C44 1.394(3) . ?
 C43 C48 1.398(3) . ?
 C44 C45 1.381(3) . ?
 C45 C46 1.396(3) . ?
 C45 C49 1.520(3) . ?
 C46 C47 1.378(3) . ?
 C46 C52 1.528(3) . ?
 C47 C48 1.388(3) . ?
 C49 C50 1.517(3) . ?
 C49 C57 1.531(3) . ?
 C50 C51 1.393(2) . ?
 C50 C53 1.383(3) . ?
 C51 C52 1.516(3) . ?
 C51 C56 1.385(3) . ?
 C52 C62 1.522(3) . ?
 C53 C54 1.392(3) . ?
 C54 C55 1.408(3) . ?
 C55 C56 1.391(3) . ?
 C55 C63 1.503(3) . ?
 C57 C58 1.383(3) . ?
 C57 C62 1.397(3) . ?
 C58 C59 1.398(4) . ?
 C59 C60 1.378(4) . ?
 C60 C61 1.384(4) . ?
 C61 C62 1.390(3) . ?
 C64 C65 1.504(2) . ?
 C65 C66 1.527(3) . ?
 C66 C67 1.498(4) . ?
 C68 C69 1.523(4) . ?
 C68 C69A 1.559(8) . ?
 C69 C70 1.522(6) . ?
 C70 C71 1.522(6) . ?
 C72 C73 1.374(5) . ?
 C72 C73A 1.535(6) . ?
 C73 C74 1.670(8) . ?
 C74 C75 1.525(8) . ?
 C76 C77 1.483(4) . ?
 C76 C77A 1.536(10) . ?
 C77 C78 1.511(7) . ?
 C78 C79 1.500(8) . ?
 C80 C81 1.506(4) . ?
 C81 C82 1.570(5) . ?
 C81 C82A 1.449(9) . ?
 C82 C83 1.498(6) . ?
 C84 C85 1.487(4) . ?
 C85 C86 1.548(6) . ?
 C85 C86A 1.355(13) . ?
 C86 C87 1.509(6) . ?
 C69A C70A 1.537(9) . ?
 C70A C71A 1.534(9) . ?
 C77A C78A 1.545(10) . ?
 C78A C79A 1.544(10) . ?
 C73A C74A 1.585(9) . ?
 C74A C75A 1.517(10) . ?
 C86A C87A 1.254(16) . ?
 C82A C83A 1.54(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
 C12 O1 C64 117.47(12) . . ?
 C27 O2 C68 116.47(13) . . ?
 C40 O3 C72 117.68(17) . . ?
 C48 O4 C76 117.83(17) . . ?
 C54 O5 C80 118.61(18) . . ?
 C6 O6 C84 117.12(16) . . ?
 C2 C1 C6 118.48(16) . . ?
 C2 C1 C63 120.56(16) . . ?
 C6 C1 C63 120.96(15) . . ?
 C3 C2 C1 120.76(15) . . ?
 C2 C3 C4 120.30(14) . . ?
 C2 C3 C7 126.59(14) . . ?
 C4 C3 C7 113.10(14) . . ?
 C3 C4 C10 113.08(12) . . ?
 C5 C4 C3 120.25(16) . . ?
 C5 C4 C10 126.67(14) . . ?
 C4 C5 C6 119.26(15) . . ?
 O6 C6 C1 116.61(16) . . ?
 O6 C6 C5 122.52(16) . . ?
 C5 C6 C1 120.87(15) . . ?
 C3 C7 C8 106.47(11) . . ?
 C15 C7 C3 105.50(11) . . ?
 C15 C7 C8 105.00(13) . . ?
 C9 C8 C7 112.70(12) . . ?
 C11 C8 C7 126.43(13) . . ?
 C11 C8 C9 120.85(14) . . ?
 C8 C9 C10 113.29(13) . . ?
 C14 C9 C8 119.73(13) . . ?
 C14 C9 C10 126.98(13) . . ?
 C4 C10 C9 106.23(12) . . ?
 C4 C10 C20 105.71(12) . . ?
 C9 C10 C20 105.45(11) . . ?
 C8 C11 C12 119.13(14) . . ?
 O1 C12 C11 122.78(13) . . ?
 O1 C12 C13 116.07(13) . . ?
 C11 C12 C13 121.15(13) . . ?
 C12 C13 C21 121.83(13) . . ?
 C14 C13 C12 118.22(13) . . ?
 C14 C13 C21 119.95(13) . . ?
 C9 C14 C13 120.90(13) . . ?
 C16 C15 C7 126.23(15) . . ?
 C16 C15 C20 120.76(16) . . ?
 C20 C15 C7 113.02(13) . . ?
 C15 C16 C17 118.90(17) . . ?
 C18 C17 C16 120.76(17) . . ?
 C17 C18 C19 120.75(18) . . ?
 C20 C19 C18 119.08(17) . . ?
 C15 C20 C10 112.78(13) . . ?
 C19 C20 C10 127.47(15) . . ?
 C19 C20 C15 119.75(15) . . ?
 C13 C21 C22 112.35(13) . . ?
 C23 C22 C21 121.03(13) . . ?
 C23 C22 C27 118.31(14) . . ?
 C27 C22 C21 120.66(14) . . ?
 C24 C23 C22 121.19(13) . . ?
 C23 C24 C25 119.41(14) . . ?
 C23 C24 C28 127.85(13) . . ?
 C25 C24 C28 112.72(13) . . ?
 C24 C25 C31 112.99(13) . . ?
 C26 C25 C24 120.67(14) . . ?
 C26 C25 C31 126.33(12) . . ?
 C25 C26 C27 119.32(13) . . ?
 O2 C27 C22 116.11(14) . . ?
 O2 C27 C26 122.77(13) . . ?
 C26 C27 C22 121.10(14) . . ?
 C24 C28 C29 106.08(11) . . ?
 C24 C28 C37 106.14(13) . . ?
 C29 C28 C37 105.63(13) . . ?
 C30 C29 C28 112.73(14) . . ?
 C41 C29 C28 126.57(14) . . ?
 C41 C29 C30 120.69(16) . . ?
 C29 C30 C31 113.39(14) . . ?
 C38 C30 C29 119.25(16) . . ?
 C38 C30 C31 127.31(14) . . ?
 C30 C31 C25 106.35(12) . . ?
 C30 C31 C32 105.28(12) . . ?
 C32 C31 C25 105.48(12) . . ?
 C33 C32 C31 126.86(14) . . ?
 C33 C32 C37 120.22(15) . . ?
 C37 C32 C31 112.89(13) . . ?
 C32 C33 C34 119.26(16) . . ?
 C35 C34 C33 120.75(17) . . ?
 C34 C35 C36 120.32(16) . . ?
 C37 C36 C35 119.49(17) . . ?
 C32 C37 C28 112.69(12) . . ?
 C36 C37 C28 127.33(14) . . ?
 C36 C37 C32 119.95(15) . . ?
 C30 C38 C39 121.31(16) . . ?
 C38 C39 C40 118.21(16) . . ?
 C38 C39 C42 119.96(17) . . ?
 C40 C39 C42 121.83(18) . . ?
 O3 C40 C39 115.28(17) . . ?
 O3 C40 C41 123.82(17) . . ?
 C41 C40 C39 120.88(17) . . ?
 C29 C41 C40 119.62(16) . . ?
 C39 C42 C43 113.31(17) . . ?
 C44 C43 C42 119.89(18) . . ?
 C44 C43 C48 118.17(18) . . ?
 C48 C43 C42 121.93(19) . . ?
 C45 C44 C43 120.95(18) . . ?
 C44 C45 C46 119.75(19) . . ?
 C44 C45 C49 127.11(17) . . ?
 C46 C45 C49 113.13(17) . . ?
 C45 C46 C52 112.92(18) . . ?
 C47 C46 C45 120.45(18) . . ?
 C47 C46 C52 126.63(17) . . ?
 C46 C47 C48 119.25(18) . . ?
 O4 C48 C43 115.65(18) . . ?
 O4 C48 C47 122.93(18) . . ?
 C47 C48 C43 121.41(19) . . ?
 C45 C49 C57 104.83(16) . . ?
 C50 C49 C45 105.95(16) . . ?
 C50 C49 C57 106.28(15) . . ?
 C51 C50 C49 112.89(17) . . ?
 C53 C50 C49 126.66(17) . . ?
 C53 C50 C51 120.43(19) . . ?
 C50 C51 C52 113.51(17) . . ?
 C56 C51 C50 119.75(18) . . ?
 C56 C51 C52 126.73(17) . . ?
 C51 C52 C46 105.34(14) . . ?
 C51 C52 C62 106.69(17) . . ?
 C62 C52 C46 104.83(16) . . ?
 C50 C53 C54 119.50(17) . . ?
 O5 C54 C53 123.85(17) . . ?
 O5 C54 C55 115.24(19) . . ?
 C53 C54 C55 120.91(18) . . ?
 C54 C55 C63 121.24(18) . . ?
 C56 C55 C54 118.18(19) . . ?
 C56 C55 C63 120.58(17) . . ?
 C51 C56 C55 121.22(17) . . ?
 C58 C57 C49 126.3(2) . . ?
 C58 C57 C62 120.72(19) . . ?
 C62 C57 C49 112.93(18) . . ?
 C57 C58 C59 118.7(2) . . ?
 C60 C59 C58 120.4(2) . . ?
 C59 C60 C61 121.1(2) . . ?
 C60 C61 C62 118.8(2) . . ?
 C57 C62 C52 112.98(16) . . ?
 C61 C62 C52 126.8(2) . . ?
 C61 C62 C57 120.2(2) . . ?
 C55 C63 C1 113.64(15) . . ?
 O1 C64 C65 108.39(14) . . ?
 C64 C65 C66 112.66(17) . . ?
 C67 C66 C65 112.76(19) . . ?
 O2 C68 C69 109.0(2) . . ?
 O2 C68 C69A 104.3(5) . . ?
 C70 C69 C68 106.8(4) . . ?
 C69 C70 C71 111.2(5) . . ?
 O3 C72 C73A 110.9(3) . . ?
 C73 C72 O3 114.0(3) . . ?
 C72 C73 C74 106.7(4) . . ?
 C75 C74 C73 95.0(5) . . ?
 O4 C76 C77 107.5(2) . . ?
 O4 C76 C77A 108.7(10) . . ?
 C76 C77 C78 112.0(4) . . ?
 C79 C78 C77 114.6(6) . . ?
 O5 C80 C81 109.0(2) . . ?
 C80 C81 C82 111.8(3) . . ?
 C82A C81 C80 110.9(4) . . ?
 C83 C82 C81 114.1(4) . . ?
 O6 C84 C85 109.6(2) . . ?
 C84 C85 C86 111.8(3) . . ?
 C86A C85 C84 130.5(6) . . ?
 C87 C86 C85 109.4(4) . . ?
 C70A C69A C68 100.3(8) . . ?
 C71A C70A C69A 112.6(10) . . ?
 C76 C77A C78A 113.3(12) . . ?
 C79A C78A C77A 110.4(13) . . ?
 C72 C73A C74A 105.9(7) . . ?
 C75A C74A C73A 109.3(11) . . ?
 C87A C86A C85 122.7(12) . . ?
 C81 C82A C83A 96.4(7) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  2.280
_oxdiff_exptl_absorpt_empirical_full_min  0.515
