 
data_shelx
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C18 H18 N2 S7'
_chemical_formula_weight          486.76
 
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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.9526(3)
_cell_length_b                    12.2499(3)
_cell_length_c                    17.9352(4)
_cell_angle_alpha                 81.3810(10)
_cell_angle_beta                  85.234(2)
_cell_angle_gamma                 89.2040(10)
_cell_volume                      2154.46(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used    6912
_cell_measurement_theta_min        2.30
_cell_measurement_theta_max       27.11

_exptl_crystal_description       'plate'
_exptl_crystal_colour            'orange'
_exptl_crystal_size_max           0.50
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.501
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1008
_exptl_absorpt_coefficient_mu     0.739
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7088
_exptl_absorpt_correction_T_max   0.9854
_exptl_absorpt_process_details    sadabs
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             27683
_diffrn_reflns_av_R_equivalents   0.0482
_diffrn_reflns_av_sigmaI/netI     0.0547
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          25.68
_reflns_number_total              8009
_reflns_number_gt                 5668
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT'  
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8009
_refine_ls_number_parameters      599
_refine_ls_number_restraints      24
_refine_ls_R_factor_all           0.0710
_refine_ls_R_factor_gt            0.0387
_refine_ls_wR_factor_ref          0.0904
_refine_ls_wR_factor_gt           0.0828
_refine_ls_goodness_of_fit_ref    1.019
_refine_ls_restrained_S_all       1.018
_refine_ls_shift/su_max           0.006
_refine_ls_shift/su_mean          0.001
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S2 S 0.56838(7) 0.53532(5) 0.07660(4) 0.02758(17) Uani 1 1 d . A .
S3 S 0.69927(9) 0.73180(6) 0.11977(5) 0.0448(2) Uani 1 1 d . A .
S4 S 0.51317(8) 0.70632(5) 0.27483(4) 0.02906(18) Uani 1 1 d . A .
S5 S 0.38837(7) 0.50545(5) 0.23899(4) 0.02395(16) Uani 1 1 d . . .
S6 S 0.39537(8) 0.67066(6) 0.43670(4) 0.0371(2) Uani 1 1 d . D .
S7 S 0.23576(7) 0.45497(5) 0.39118(4) 0.03233(19) Uani 1 1 d . . .
S9 S 0.21422(8) 0.71748(6) 0.11413(4) 0.0383(2) Uani 1 1 d . C .
S10 S 0.07068(7) 0.93218(5) 0.07561(4) 0.02594(17) Uani 1 1 d . C .
S11 S 0.03493(7) 0.66935(5) 0.27125(4) 0.02538(17) Uani 1 1 d . . .
S12 S -0.10283(7) 0.88457(5) 0.23936(4) 0.02287(16) Uani 1 1 d . . .
S13 S -0.08811(7) 0.62156(5) 0.43097(4) 0.02620(17) Uani 1 1 d . . .
S14 S -0.26899(7) 0.85634(5) 0.38750(4) 0.02472(17) Uani 1 1 d . . .
N1 N 0.1723(3) 1.0429(3) 0.3397(2) 0.0688(10) Uani 1 1 d . D .
N3 N -0.3162(3) 0.3129(2) 0.32016(17) 0.0493(8) Uani 1 1 d . . .
N4 N -0.0532(3) 1.2063(2) 0.45186(17) 0.0488(8) Uani 1 1 d . . .
C1 C 0.9932(3) 0.6655(2) -0.14314(16) 0.0302(7) Uani 1 1 d . . .
C5 C 0.8887(3) 0.6574(2) -0.07588(15) 0.0240(6) Uani 1 1 d . A .
C7 C 0.7627(3) 0.6852(2) 0.03680(16) 0.0309(7) Uani 1 1 d . . .
C8 C 0.7033(3) 0.5966(2) 0.01718(15) 0.0263(6) Uani 1 1 d . A .
C9 C 0.5823(3) 0.6239(2) 0.14478(15) 0.0229(6) Uani 1 1 d . . .
C10 C 0.5057(3) 0.61207(19) 0.21044(15) 0.0215(6) Uani 1 1 d . A .
C11 C 0.4111(3) 0.6280(2) 0.34730(15) 0.0247(6) Uani 1 1 d . . .
C12 C 0.3539(3) 0.5375(2) 0.33044(15) 0.0223(6) Uani 1 1 d . D .
C13 C 0.3605(3) 0.8174(2) 0.41161(18) 0.0359(7) Uani 1 1 d . . .
H13A H 0.3551 0.8531 0.4578 0.043 Uiso 1 1 calc R D .
H13B H 0.4353 0.8522 0.3766 0.043 Uiso 1 1 calc R . .
C14 C 0.2289(3) 0.8355(2) 0.37413(19) 0.0405(8) Uani 1 1 d . D .
H14A H 0.2352 0.8003 0.3278 0.049 Uiso 1 1 calc R . .
H14B H 0.1548 0.7993 0.4089 0.049 Uiso 1 1 calc R . .
C15 C 0.1973(3) 0.9517(3) 0.3544(2) 0.0458(9) Uani 1 1 d . . .
C19 C 0.4950(3) 0.9058(2) -0.14794(16) 0.0294(7) Uani 1 1 d . C .
C20 C 0.5683(4) 0.8003(3) -0.1620(2) 0.0886(17) Uani 1 1 d . . .
H20A H 0.6332 0.8162 -0.2064 0.133 Uiso 1 1 calc R . .
H20B H 0.5029 0.7456 -0.1711 0.133 Uiso 1 1 calc R . .
H20C H 0.6161 0.7710 -0.1177 0.133 Uiso 1 1 calc R . .
C21 C 0.5943(4) 0.9882(4) -0.1316(2) 0.102(2) Uani 1 1 d . . .
H21A H 0.5484 1.0586 -0.1276 0.153 Uiso 1 1 calc R . .
H21B H 0.6663 0.9990 -0.1728 0.153 Uiso 1 1 calc R . .
H21C H 0.6332 0.9608 -0.0839 0.153 Uiso 1 1 calc R . .
C22 C 0.4277(4) 0.9505(3) -0.21890(19) 0.0601(11) Uani 1 1 d . . .
H22A H 0.3810 1.0196 -0.2119 0.090 Uiso 1 1 calc R . .
H22B H 0.3624 0.8964 -0.2290 0.090 Uiso 1 1 calc R . .
H22C H 0.4961 0.9642 -0.2618 0.090 Uiso 1 1 calc R . .
C23 C 0.3922(3) 0.8821(2) -0.08075(15) 0.0235(6) Uani 1 1 d . . .
C25 C 0.2724(3) 0.8034(2) 0.03114(15) 0.0254(6) Uani 1 1 d . . .
C26 C 0.2057(3) 0.9002(2) 0.01443(15) 0.0251(6) Uani 1 1 d . C .
C27 C 0.0920(3) 0.81152(18) 0.14143(14) 0.0201(6) Uani 1 1 d . . .
C28 C 0.0180(3) 0.79270(19) 0.20809(14) 0.0196(6) Uani 1 1 d . C .
C29 C -0.0759(3) 0.70910(19) 0.34408(14) 0.0200(6) Uani 1 1 d . . .
C30 C -0.1392(2) 0.80655(18) 0.32912(14) 0.0176(6) Uani 1 1 d . . .
C31 C -0.1294(3) 0.49170(19) 0.40163(16) 0.0254(6) Uani 1 1 d . . .
H31A H -0.0572 0.4720 0.3646 0.030 Uiso 1 1 calc R . .
H31B H -0.1339 0.4329 0.4461 0.030 Uiso 1 1 calc R . .
C32 C -0.2633(3) 0.4979(2) 0.36616(18) 0.0350(7) Uani 1 1 d . . .
H32A H -0.3361 0.5146 0.4038 0.042 Uiso 1 1 calc R . .
H32B H -0.2601 0.5586 0.3229 0.042 Uiso 1 1 calc R . .
C33 C -0.2937(3) 0.3936(2) 0.33983(18) 0.0353(8) Uani 1 1 d . . .
C34 C -0.1861(3) 0.9594(2) 0.43025(15) 0.0255(6) Uani 1 1 d . . .
H34A H -0.2425 0.9741 0.4758 0.031 Uiso 1 1 calc R . .
H34B H -0.0989 0.9291 0.4469 0.031 Uiso 1 1 calc R . .
C35 C -0.1602(3) 1.06813(19) 0.37760(15) 0.0242(6) Uani 1 1 d . . .
H35A H -0.0992 1.0554 0.3332 0.029 Uiso 1 1 calc R . .
H35B H -0.2462 1.0983 0.3593 0.029 Uiso 1 1 calc R . .
C36 C -0.0987(3) 1.1472(2) 0.41832(17) 0.0324(7) Uani 1 1 d . . .
S1 S 0.7680(2) 0.55469(17) -0.06584(11) 0.0239(4) Uani 0.709(4) 1 d P A 1
C6 C 0.8705(9) 0.7184(6) -0.0191(5) 0.032(2) Uani 0.709(4) 1 d P A 1
H6 H 0.9262 0.7798 -0.0166 0.038 Uiso 0.709(4) 1 calc PR A 1
C6A C 0.791(2) 0.5792(16) -0.0474(12) 0.035(5) Uani 0.291(4) 1 d P A 2
H6A H 0.7819 0.5150 -0.0704 0.041 Uiso 0.291(4) 1 calc PR A 2
S1A S 0.8994(6) 0.7527(4) -0.0153(4) 0.0342(12) Uani 0.291(4) 1 d P A 2
C2 C 0.9279(5) 0.6565(6) -0.2168(2) 0.0433(16) Uani 0.725(10) 1 d P B 1
H2A H 0.9982 0.6595 -0.2587 0.065 Uiso 0.725(10) 1 calc PR B 1
H2B H 0.8648 0.7179 -0.2274 0.065 Uiso 0.725(10) 1 calc PR B 1
H2C H 0.8792 0.5864 -0.2113 0.065 Uiso 0.725(10) 1 calc PR B 1
C3 C 1.0622(7) 0.7805(6) -0.1549(4) 0.067(3) Uani 0.725(10) 1 d P B 1
H3A H 1.1068 0.7896 -0.1095 0.101 Uiso 0.725(10) 1 calc PR B 1
H3B H 0.9941 0.8384 -0.1640 0.101 Uiso 0.725(10) 1 calc PR B 1
H3C H 1.1292 0.7859 -0.1985 0.101 Uiso 0.725(10) 1 calc PR B 1
C4 C 1.0960(7) 0.5772(7) -0.1279(4) 0.082(3) Uani 0.725(10) 1 d P B 1
H4A H 1.0534 0.5048 -0.1244 0.122 Uiso 0.725(10) 1 calc PR B 1
H4B H 1.1345 0.5833 -0.0802 0.122 Uiso 0.725(10) 1 calc PR B 1
H4C H 1.1677 0.5855 -0.1692 0.122 Uiso 0.725(10) 1 calc PR B 1
C2A C 0.9390(15) 0.7221(14) -0.2074(9) 0.051(4) Uani 0.275(10) 1 d PU B 2
H2A1 H 1.0071 0.7277 -0.2505 0.076 Uiso 0.275(10) 1 calc PR B 2
H2A2 H 0.9115 0.7964 -0.1982 0.076 Uiso 0.275(10) 1 calc PR B 2
H2A3 H 0.8604 0.6820 -0.2187 0.076 Uiso 0.275(10) 1 calc PR B 2
C3A C 1.1296(14) 0.7055(16) -0.1203(10) 0.064(6) Uani 0.275(10) 1 d P B 2
H3A1 H 1.1573 0.6557 -0.0762 0.095 Uiso 0.275(10) 1 calc PR B 2
H3A2 H 1.1189 0.7804 -0.1077 0.095 Uiso 0.275(10) 1 calc PR B 2
H3A3 H 1.1986 0.7056 -0.1626 0.095 Uiso 0.275(10) 1 calc PR B 2
C4A C 1.032(2) 0.5408(13) -0.1567(10) 0.054(5) Uani 0.275(10) 1 d P B 2
H4A1 H 1.1060 0.5428 -0.1964 0.081 Uiso 0.275(10) 1 calc PR B 2
H4A2 H 0.9531 0.5055 -0.1723 0.081 Uiso 0.275(10) 1 calc PR B 2
H4A3 H 1.0597 0.4986 -0.1097 0.081 Uiso 0.275(10) 1 calc PR B 2
S8 S 0.26785(12) 0.98042(11) -0.06723(7) 0.0237(3) Uani 0.773(4) 1 d P C 1
C24 C 0.3784(7) 0.7958(5) -0.0238(4) 0.0332(18) Uani 0.773(4) 1 d P C 1
H24 H 0.4372 0.7339 -0.0214 0.040 Uiso 0.773(4) 1 calc PR C 1
C24A C 0.2922(18) 0.9463(15) -0.0541(10) 0.031(6) Uani 0.227(4) 1 d PU C 2
H24A H 0.2781 1.0192 -0.0788 0.037 Uiso 0.227(4) 1 calc PR C 2
S8A S 0.4107(7) 0.7619(5) -0.0238(4) 0.0300(14) Uani 0.227(4) 1 d P C 2
C16 C 0.3429(5) 0.3345(4) 0.4220(3) 0.0276(12) Uani 0.794(8) 1 d P D 1
H16A H 0.4351 0.3605 0.4269 0.033 Uiso 0.794(8) 1 calc PR D 1
H16B H 0.3064 0.2981 0.4726 0.033 Uiso 0.794(8) 1 calc PR D 1
C17 C 0.3505(4) 0.2510(3) 0.3678(2) 0.0313(13) Uani 0.794(8) 1 d P D 1
H17A H 0.2585 0.2264 0.3613 0.038 Uiso 0.794(8) 1 calc PR D 1
H17B H 0.3914 0.2856 0.3178 0.038 Uiso 0.794(8) 1 calc PR D 1
C18 C 0.4322(5) 0.1550(5) 0.3969(3) 0.0288(11) Uani 0.794(8) 1 d P D 1
N2 N 0.496(2) 0.081(2) 0.4223(14) 0.037(3) Uani 0.794(8) 1 d P D 1
C16A C 0.2732(15) 0.3145(11) 0.3829(9) 0.026(4) Uani 0.206(8) 1 d P D 2
H16C H 0.1978 0.2655 0.4059 0.031 Uiso 0.206(8) 1 calc PR D 2
H16D H 0.2919 0.3046 0.3292 0.031 Uiso 0.206(8) 1 calc PR D 2
C17A C 0.3959(17) 0.2915(15) 0.4252(10) 0.029(5) Uani 0.206(8) 1 d P D 2
H17C H 0.3734 0.2992 0.4790 0.034 Uiso 0.206(8) 1 calc PR D 2
H17D H 0.4664 0.3465 0.4043 0.034 Uiso 0.206(8) 1 calc PR D 2
C18A C 0.4503(18) 0.1769(14) 0.4203(11) 0.019(5) Uani 0.206(8) 1 d PU D 2
N2A N 0.486(9) 0.102(9) 0.414(6) 0.05(2) Uani 0.206(8) 1 d 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
S2 C8 1.747(3) . ?
S2 C9 1.767(3) . ?
S3 C7 1.740(3) . ?
S3 C9 1.756(3) . ?
S4 C11 1.754(3) . ?
S4 C10 1.757(3) . ?
S5 C12 1.749(3) . ?
S5 C10 1.753(3) . ?
S6 C11 1.754(3) . ?
S6 C13 1.822(3) . ?
S7 C12 1.755(3) . ?
S7 C16A 1.782(13) . ?
S7 C16 1.853(4) . ?
S9 C25 1.750(3) . ?
S9 C27 1.754(2) . ?
S10 C26 1.741(3) . ?
S10 C27 1.770(2) . ?
S11 C29 1.760(3) . ?
S11 C28 1.763(2) . ?
S12 C28 1.751(2) . ?
S12 C30 1.757(2) . ?
S13 C29 1.751(2) . ?
S13 C31 1.811(3) . ?
S14 C30 1.755(2) . ?
S14 C34 1.813(3) . ?
N1 C15 1.138(4) . ?
N3 C33 1.130(4) . ?
N4 C36 1.129(4) . ?
C1 C2A 1.398(14) . ?
C1 C4 1.489(6) . ?
C1 C5 1.518(4) . ?
C1 C2 1.539(5) . ?
C1 C3 1.553(6) . ?
C1 C3A 1.557(14) . ?
C1 C4A 1.618(14) . ?
C5 C6 1.349(8) . ?
C5 C6A 1.39(2) . ?
C5 S1A 1.720(6) . ?
C5 S1 1.731(3) . ?
C7 C8 1.348(4) . ?
C7 C6 1.426(9) . ?
C7 S1A 1.731(6) . ?
C8 C6A 1.43(2) . ?
C8 S1 1.719(3) . ?
C9 C10 1.339(3) . ?
C11 C12 1.339(4) . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.450(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C19 C21 1.498(4) . ?
C19 C23 1.510(4) . ?
C19 C22 1.513(4) . ?
C19 C20 1.519(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.356(8) . ?
C23 C24A 1.360(19) . ?
C23 S8A 1.679(6) . ?
C23 S8 1.743(3) . ?
C25 C26 1.357(4) . ?
C25 C24 1.394(7) . ?
C25 S8A 1.741(6) . ?
C26 C24A 1.483(17) . ?
C26 S8 1.711(3) . ?
C27 C28 1.342(3) . ?
C29 C30 1.343(3) . ?
C31 C32 1.520(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.470(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.525(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.466(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C24 H24 0.9500 . ?
C24A H24A 0.9500 . ?
C16 C17 1.510(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.475(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.16(3) . ?
C16A C17A 1.49(2) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.51(3) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A N2A 1.00(11) . ?
 
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
C8 S2 C9 93.58(13) . . ?
C7 S3 C9 94.23(13) . . ?
C11 S4 C10 95.03(12) . . ?
C12 S5 C10 94.92(12) . . ?
C11 S6 C13 101.20(13) . . ?
C12 S7 C16A 107.7(5) . . ?
C12 S7 C16 100.07(17) . . ?
C16A S7 C16 34.6(5) . . ?
C25 S9 C27 94.38(12) . . ?
C26 S10 C27 93.23(12) . . ?
C29 S11 C28 95.24(11) . . ?
C28 S12 C30 95.34(11) . . ?
C29 S13 C31 101.08(12) . . ?
C30 S14 C34 103.61(12) . . ?
C2A C1 C4 135.8(7) . . ?
C2A C1 C5 109.8(6) . . ?
C4 C1 C5 108.9(3) . . ?
C2A C1 C2 33.4(6) . . ?
C4 C1 C2 110.8(4) . . ?
C5 C1 C2 111.5(3) . . ?
C2A C1 C3 76.0(7) . . ?
C4 C1 C3 109.7(4) . . ?
C5 C1 C3 109.4(3) . . ?
C2 C1 C3 106.4(4) . . ?
C2A C1 C3A 118.7(9) . . ?
C4 C1 C3A 65.1(7) . . ?
C5 C1 C3A 109.6(6) . . ?
C2 C1 C3A 137.2(7) . . ?
C3 C1 C3A 47.4(6) . . ?
C2A C1 C4A 109.6(8) . . ?
C4 C1 C4A 37.4(6) . . ?
C5 C1 C4A 107.4(6) . . ?
C2 C1 C4A 77.7(7) . . ?
C3 C1 C4A 137.9(7) . . ?
C3A C1 C4A 101.0(8) . . ?
C6 C5 C6A 96.3(8) . . ?
C6 C5 C1 131.1(4) . . ?
C6A C5 C1 132.3(8) . . ?
C6 C5 S1A 14.2(4) . . ?
C6A C5 S1A 110.5(8) . . ?
C1 C5 S1A 116.8(3) . . ?
C6 C5 S1 110.6(4) . . ?
C6A C5 S1 15.6(8) . . ?
C1 C5 S1 118.3(2) . . ?
S1A C5 S1 124.9(2) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 S1A 123.4(3) . . ?
C6 C7 S1A 15.8(4) . . ?
C8 C7 S3 117.7(2) . . ?
C6 C7 S3 134.6(3) . . ?
S1A C7 S3 118.8(2) . . ?
C7 C8 C6A 100.3(7) . . ?
C7 C8 S1 116.0(2) . . ?
C6A C8 S1 16.8(7) . . ?
C7 C8 S2 118.2(2) . . ?
C6A C8 S2 141.1(7) . . ?
S1 C8 S2 125.76(17) . . ?
C10 C9 S3 121.8(2) . . ?
C10 C9 S2 122.4(2) . . ?
S3 C9 S2 115.80(15) . . ?
C9 C10 S5 123.9(2) . . ?
C9 C10 S4 121.7(2) . . ?
S5 C10 S4 114.34(14) . . ?
C12 C11 S6 124.8(2) . . ?
C12 C11 S4 116.9(2) . . ?
S6 C11 S4 118.25(16) . . ?
C11 C12 S5 117.8(2) . . ?
C11 C12 S7 124.5(2) . . ?
S5 C12 S7 117.47(15) . . ?
C14 C13 S6 111.0(2) . . ?
C14 C13 H13A 109.4 . . ?
S6 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
S6 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 112.4(3) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N1 C15 C14 179.3(4) . . ?
C21 C19 C23 108.7(3) . . ?
C21 C19 C22 109.9(3) . . ?
C23 C19 C22 111.0(2) . . ?
C21 C19 C20 109.5(3) . . ?
C23 C19 C20 110.1(2) . . ?
C22 C19 C20 107.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C24A 97.4(8) . . ?
C24 C23 C19 131.6(3) . . ?
C24A C23 C19 130.7(8) . . ?
C24 C23 S8A 15.6(4) . . ?
C24A C23 S8A 113.0(8) . . ?
C19 C23 S8A 116.0(3) . . ?
C24 C23 S8 109.8(3) . . ?
C24A C23 S8 12.9(8) . . ?
C19 C23 S8 118.56(18) . . ?
S8A C23 S8 125.4(3) . . ?
C26 C25 C24 109.8(3) . . ?
C26 C25 S8A 124.2(3) . . ?
C24 C25 S8A 14.4(4) . . ?
C26 C25 S9 116.7(2) . . ?
C24 C25 S9 133.5(3) . . ?
S8A C25 S9 119.2(3) . . ?
C25 C26 C24A 97.9(8) . . ?
C25 C26 S8 114.3(2) . . ?
C24A C26 S8 16.7(7) . . ?
C25 C26 S10 119.2(2) . . ?
C24A C26 S10 142.7(8) . . ?
S8 C26 S10 126.52(16) . . ?
C28 C27 S9 121.98(19) . . ?
C28 C27 S10 121.83(19) . . ?
S9 C27 S10 116.18(14) . . ?
C27 C28 S12 124.11(19) . . ?
C27 C28 S11 121.35(19) . . ?
S12 C28 S11 114.53(14) . . ?
C30 C29 S13 125.7(2) . . ?
C30 C29 S11 117.01(19) . . ?
S13 C29 S11 117.25(14) . . ?
C29 C30 S14 125.54(19) . . ?
C29 C30 S12 117.56(19) . . ?
S14 C30 S12 116.52(13) . . ?
C32 C31 S13 111.69(18) . . ?
C32 C31 H31A 109.3 . . ?
S13 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
S13 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 111.4(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N3 C33 C32 179.3(4) . . ?
C35 C34 S14 113.82(19) . . ?
C35 C34 H34A 108.8 . . ?
S14 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
S14 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 109.6(2) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N4 C36 C35 177.7(3) . . ?
C8 S1 C5 89.50(15) . . ?
C5 C6 C7 116.1(5) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C5 C6A C8 119.0(12) . . ?
C5 C6A H6A 120.5 . . ?
C8 C6A H6A 120.5 . . ?
C5 S1A C7 86.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1 C4A H4A1 109.5 . . ?
C1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C26 S8 C23 90.18(14) . . ?
C23 C24 C25 115.9(4) . . ?
C23 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
C23 C24A C26 118.7(13) . . ?
C23 C24A H24A 120.7 . . ?
C26 C24A H24A 120.7 . . ?
C23 S8A C25 85.9(3) . . ?
C17 C16 S7 112.8(3) . . ?
C17 C16 H16A 109.0 . . ?
S7 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
S7 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 110.3(4) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N2 C18 C17 177.6(15) . . ?
C17A C16A S7 103.4(12) . . ?
C17A C16A H16C 111.1 . . ?
S7 C16A H16C 111.1 . . ?
C17A C16A H16D 111.1 . . ?
S7 C16A H16D 111.1 . . ?
H16C C16A H16D 109.1 . . ?
C16A C17A C18A 111.7(14) . . ?
C16A C17A H17C 109.3 . . ?
C18A C17A H17C 109.3 . . ?
C16A C17A H17D 109.3 . . ?
C18A C17A H17D 109.3 . . ?
H17C C17A H17D 108.0 . . ?
N2A C18A C17A 176(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.980
_diffrn_reflns_theta_full              25.68
_diffrn_measured_fraction_theta_full   0.980
_refine_diff_density_max    0.486
_refine_diff_density_min   -0.368
_refine_diff_density_rms    0.066
