# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GVV_cx3_EtCN
_database_code_depnum_ccdc_archive 'CCDC 1864285'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 O8 S4, C3 H5 N'
_chemical_formula_sum            'C75 H77 N O8 S4'
_chemical_formula_weight         1248.61

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.764(3)
_cell_length_b                   14.966(3)
_cell_length_c                   16.677(4)
_cell_angle_alpha                67.348(7)
_cell_angle_beta                 79.935(7)
_cell_angle_gamma                78.053(9)
_cell_volume                     3308.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1578
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      21.42

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
G.M. Sheldrick (1998a). SADABS v.2.01, Bruker.
Siemens Area Detector Absorption Correction Program.
Bruker AXS. Madison. Wisconsin. USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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_reflns_number            24005
_diffrn_reflns_av_unetI/netI     0.2223
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.370
_diffrn_reflns_theta_max         29.625
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             15508
_reflns_number_gt                7373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'APEX2 v2008.6-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15508
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.94004(7) 0.60799(7) 0.37249(7) 0.0166(2) Uani 1 1 d . . . . .
S8 S 0.55686(7) 0.66819(7) 0.45528(7) 0.0178(2) Uani 1 1 d . . . . .
S15 S 0.50452(7) 0.87181(7) 0.11206(7) 0.0168(2) Uani 1 1 d . . . . .
S22 S 0.88373(7) 0.78144(8) 0.02157(7) 0.0187(2) Uani 1 1 d . . . . .
C7 C 0.7503(3) 0.6319(3) 0.4276(2) 0.0146(9) Uani 1 1 d . . . . .
C3 C 0.8376(3) 0.4704(3) 0.4885(3) 0.0175(9) Uani 1 1 d . . . . .
H3 H 0.8961 0.4290 0.4952 0.021 Uiso 1 1 calc R U . . .
C2 C 0.8348(3) 0.5689(3) 0.4352(2) 0.0154(9) Uani 1 1 d . . . . .
C4 C 0.7578(3) 0.4307(3) 0.5324(2) 0.0157(9) Uani 1 1 d . . . . .
C6 C 0.6688(3) 0.5933(3) 0.4691(2) 0.0165(9) Uani 1 1 d . . . . .
C5 C 0.6734(3) 0.4946(3) 0.5202(2) 0.0177(9) Uani 1 1 d . . . . .
H5 H 0.6172 0.4695 0.5479 0.021 Uiso 1 1 calc R U . . .
C19 C 0.6919(3) 0.8364(3) 0.0538(2) 0.0152(9) Uani 1 1 d . . . . .
C13 C 0.5175(3) 0.7556(3) 0.2848(3) 0.0158(9) Uani 1 1 d . . . . .
C14 C 0.5999(3) 0.8400(3) 0.0410(3) 0.0161(9) Uani 1 1 d . . . . .
C12 C 0.5173(3) 0.7568(3) 0.2015(2) 0.0158(9) Uani 1 1 d . . . . .
C17 C 0.7435(3) 0.7608(3) -0.0535(3) 0.0188(9) Uani 1 1 d . . . . .
H17 H 0.7931 0.7311 -0.0840 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5313(3) 0.6689(3) 0.1870(3) 0.0164(9) Uani 1 1 d . . . . .
H11 H 0.5289 0.6701 0.1300 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5552(3) 0.5802(3) 0.3367(3) 0.0182(9) Uani 1 1 d . . . . .
H9 H 0.5695 0.5199 0.3833 0.022 Uiso 1 1 calc R U . . .
C10 C 0.5486(3) 0.5797(3) 0.2548(3) 0.0183(9) Uani 1 1 d . . . . .
C15 C 0.5819(3) 0.8090(3) -0.0224(2) 0.0173(9) Uani 1 1 d . . . . .
H15 H 0.5192 0.8150 -0.0324 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5412(3) 0.6679(3) 0.3517(3) 0.0175(9) Uani 1 1 d . . . . .
C18 C 0.7641(3) 0.7939(3) 0.0072(3) 0.0170(9) Uani 1 1 d . . . . .
C16 C 0.6527(3) 0.7696(3) -0.0716(2) 0.0158(9) Uani 1 1 d . . . . .
C25 C 0.9082(3) 0.6854(3) 0.1980(3) 0.0150(9) Uani 1 1 d . . . . .
C21 C 0.9011(3) 0.5836(3) 0.1175(3) 0.0183(9) Uani 1 1 d . . . . .
H21 H 0.8933 0.5782 0.0642 0.022 Uiso 1 1 calc R U . . .
C24 C 0.9225(3) 0.6018(3) 0.2716(2) 0.0151(9) Uani 1 1 d . . . . .
C20 C 0.8965(3) 0.6767(3) 0.1202(3) 0.0170(9) Uani 1 1 d . . . . .
C23 C 0.9261(3) 0.5104(3) 0.2672(3) 0.0189(9) Uani 1 1 d . . . . .
H23 H 0.9354 0.4539 0.3186 0.023 Uiso 1 1 calc R U . . .
C22 C 0.9167(3) 0.4980(3) 0.1909(3) 0.0195(9) Uani 1 1 d . . . . .
C29 C 0.8560(3) 0.2639(3) 0.5972(3) 0.0264(10) Uani 1 1 d . . . . .
H29A H 0.8873 0.2684 0.5392 0.040 Uiso 1 1 calc R U . . .
H29B H 0.8523 0.1950 0.6333 0.040 Uiso 1 1 calc R U . . .
H29C H 0.8913 0.2908 0.6248 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7578(3) 0.3220(3) 0.5882(3) 0.0194(9) Uani 1 1 d . . . . .
C35 C 0.5284(3) 0.7508(3) -0.1492(3) 0.0339(12) Uani 1 1 d . . . . .
H35A H 0.5184 0.7294 -0.1952 0.051 Uiso 1 1 calc R U . . .
H35B H 0.5047 0.8209 -0.1646 0.051 Uiso 1 1 calc R U . . .
H35C H 0.4954 0.7138 -0.0937 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5595(3) 0.4820(3) 0.2410(3) 0.0228(10) Uani 1 1 d . . . . .
C36 C 0.6835(3) 0.7846(3) -0.2289(3) 0.0314(11) Uani 1 1 d . . . . .
H36A H 0.6703 0.7605 -0.2720 0.047 Uiso 1 1 calc R U . . .
H36B H 0.7506 0.7712 -0.2245 0.047 Uiso 1 1 calc R U . . .
H36C H 0.6621 0.8553 -0.2472 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6325(3) 0.7326(3) -0.1400(3) 0.0209(10) Uani 1 1 d . . . . .
C32 C 0.9055(3) 0.3185(3) 0.2731(3) 0.0310(11) Uani 1 1 d . . . . .
H32A H 0.9488 0.3115 0.3142 0.046 Uiso 1 1 calc R U . . .
H32B H 0.9096 0.2557 0.2660 0.046 Uiso 1 1 calc R U . . .
H32C H 0.8418 0.3383 0.2958 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6664(3) 0.6212(3) -0.1114(3) 0.0307(11) Uani 1 1 d . . . . .
H37A H 0.6320 0.5874 -0.0555 0.046 Uiso 1 1 calc R U . . .
H37B H 0.7331 0.6078 -0.1047 0.046 Uiso 1 1 calc R U . . .
H37C H 0.6557 0.5978 -0.1558 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7045(3) 0.2778(3) 0.5441(3) 0.0280(11) Uani 1 1 d . . . . .
H27A H 0.6416 0.3149 0.5366 0.042 Uiso 1 1 calc R U . . .
H27B H 0.7007 0.2092 0.5808 0.042 Uiso 1 1 calc R U . . .
H27C H 0.7375 0.2814 0.4868 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7097(3) 0.3114(3) 0.6795(3) 0.0273(10) Uani 1 1 d . . . . .
H28A H 0.7469 0.3335 0.7095 0.041 Uiso 1 1 calc R U . . .
H28B H 0.7034 0.2425 0.7128 0.041 Uiso 1 1 calc R U . . .
H28C H 0.6478 0.3514 0.6748 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4764(3) 0.4303(3) 0.2898(3) 0.0363(12) Uani 1 1 d . . . . .
H39A H 0.4835 0.3676 0.2818 0.054 Uiso 1 1 calc R U . . .
H39B H 0.4190 0.4716 0.2669 0.054 Uiso 1 1 calc R U . . .
H39C H 0.4733 0.4185 0.3522 0.054 Uiso 1 1 calc R U . . .
C31 C 0.8710(4) 0.3948(3) 0.1195(3) 0.0455(14) Uani 1 1 d . . . . .
H31A H 0.8061 0.4212 0.1330 0.068 Uiso 1 1 calc R U . . .
H31B H 0.8746 0.3273 0.1227 0.068 Uiso 1 1 calc R U . . .
H31C H 0.8940 0.4352 0.0604 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9307(3) 0.3957(3) 0.1855(3) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.5662(3) 0.4956(3) 0.1448(3) 0.0377(13) Uani 1 1 d . . . . .
H40A H 0.5728 0.4315 0.1395 0.057 Uiso 1 1 calc R U . . .
H40B H 0.6205 0.5271 0.1132 0.057 Uiso 1 1 calc R U . . .
H40C H 0.5096 0.5368 0.1200 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6489(3) 0.4180(3) 0.2775(3) 0.0409(13) Uani 1 1 d . . . . .
H41A H 0.6445 0.4050 0.3402 0.061 Uiso 1 1 calc R U . . .
H41B H 0.7021 0.4522 0.2475 0.061 Uiso 1 1 calc R U . . .
H41C H 0.6575 0.3559 0.2682 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0336(3) 0.3701(3) 0.1556(4) 0.0460(15) Uani 1 1 d . . . . .
H33A H 1.0505 0.4202 0.0992 0.069 Uiso 1 1 calc R U . . .
H33B H 1.0443 0.3061 0.1495 0.069 Uiso 1 1 calc R U . . .
H33C H 1.0719 0.3678 0.1990 0.069 Uiso 1 1 calc R U . . .
O2 O 0.90372(18) 0.77766(18) 0.20176(17) 0.0175(6) Uani 1 1 d . . . . .
O4 O 0.48699(17) 0.84123(18) 0.30181(17) 0.0173(6) Uani 1 1 d . . . . .
O7 O 0.90822(19) 0.94414(19) 0.21780(18) 0.0226(7) Uani 1 1 d . . . . .
O3 O 0.74163(18) 0.72929(18) 0.37357(17) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.70902(17) 0.86640(18) 0.11794(17) 0.0173(6) Uani 1 1 d . . . . .
O6 O 0.6871(2) 0.7802(2) 0.51733(18) 0.0260(7) Uani 1 1 d . . . . .
O8 O 0.60903(19) 1.0501(2) 0.0707(2) 0.0318(8) Uani 1 1 d . . . . .
O5 O 0.4327(2) 0.9876(2) 0.3534(2) 0.0422(9) Uani 1 1 d . . . . .
C45 C 0.5580(3) 0.8962(3) 0.2945(3) 0.0171(9) Uani 1 1 d . . . . .
H45A H 0.5828 0.9257 0.2325 0.021 Uiso 1 1 calc R U . . .
H45B H 0.6098 0.8532 0.3280 0.021 Uiso 1 1 calc R U . . .
C46 C 0.5149(3) 0.9757(3) 0.3306(3) 0.0219(10) Uani 1 1 d . . . . .
C55 C 0.7909(3) 0.8959(3) 0.4812(3) 0.0197(9) Uani 1 1 d . . . . .
C48 C 0.5477(3) 1.0910(3) 0.3917(3) 0.0285(11) Uani 1 1 d . . . . .
H48 H 0.4872 1.0883 0.4226 0.034 Uiso 1 1 calc R U . . .
C57 C 0.7770(3) 1.0071(3) 0.5562(3) 0.0264(10) Uani 1 1 d . . . . .
H57 H 0.7440 1.0345 0.5977 0.032 Uiso 1 1 calc R U . . .
C52 C 0.6657(3) 1.0444(3) 0.2912(3) 0.0247(10) Uani 1 1 d . . . . .
H52 H 0.6871 1.0082 0.2537 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5785(3) 1.0378(3) 0.3375(3) 0.0205(9) Uani 1 1 d . . . . .
C60 C 0.8730(3) 0.9287(3) 0.4338(3) 0.0227(10) Uani 1 1 d . . . . .
H60 H 0.9060 0.9016 0.3921 0.027 Uiso 1 1 calc R U . . .
C54 C 0.7503(3) 0.8194(3) 0.4670(3) 0.0195(9) Uani 1 1 d . . . . .
C58 C 0.8585(3) 1.0394(3) 0.5094(3) 0.0288(11) Uani 1 1 d . . . . .
H58 H 0.8819 1.0883 0.5195 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6053(3) 1.1484(3) 0.4010(3) 0.0332(12) Uani 1 1 d . . . . .
H49 H 0.5846 1.1836 0.4392 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6923(3) 1.1541(3) 0.3547(3) 0.0318(11) Uani 1 1 d . . . . .
H50 H 0.7317 1.1931 0.3614 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7222(3) 1.1034(3) 0.2990(3) 0.0278(11) Uani 1 1 d . . . . .
H51 H 0.7815 1.1089 0.2659 0.033 Uiso 1 1 calc R U . . .
C56 C 0.7434(3) 0.9347(3) 0.5425(3) 0.0242(10) Uani 1 1 d . . . . .
H56 H 0.6879 0.9119 0.5752 0.029 Uiso 1 1 calc R U . . .
C59 C 0.9059(3) 1.0009(3) 0.4480(3) 0.0282(11) Uani 1 1 d . . . . .
H59 H 0.9613 1.0241 0.4154 0.034 Uiso 1 1 calc R U . . .
C53 C 0.7920(3) 0.7925(3) 0.3891(3) 0.0198(9) Uani 1 1 d . . . . .
H53A H 0.7940 0.8532 0.3367 0.024 Uiso 1 1 calc R U . . .
H53B H 0.8569 0.7595 0.3977 0.024 Uiso 1 1 calc R U . . .
C63 C 1.0721(3) 0.9388(3) 0.1945(2) 0.0174(9) Uani 1 1 d . . . . .
C62 C 0.9844(3) 0.9016(3) 0.2001(2) 0.0178(9) Uani 1 1 d . . . . .
C61 C 0.9932(3) 0.8058(3) 0.1858(3) 0.0181(9) Uani 1 1 d . . . . .
H61A H 1.0197 0.8141 0.1250 0.022 Uiso 1 1 calc R U . . .
H61B H 1.0355 0.7543 0.2258 0.022 Uiso 1 1 calc R U . . .
C67 C 1.2382(3) 0.9356(3) 0.1589(3) 0.0258(10) Uani 1 1 d . . . . .
H67 H 1.2958 0.9107 0.1337 0.031 Uiso 1 1 calc R U . . .
C64 C 1.0685(3) 1.0133(3) 0.2266(3) 0.0246(10) Uani 1 1 d . . . . .
H64 H 1.0105 1.0419 0.2480 0.029 Uiso 1 1 calc R U . . .
C65 C 1.1494(3) 1.0450(3) 0.2269(3) 0.0316(11) Uani 1 1 d . . . . .
H65 H 1.1469 1.0942 0.2504 0.038 Uiso 1 1 calc R U . . .
C68 C 1.1567(3) 0.9002(3) 0.1610(3) 0.0210(10) Uani 1 1 d . . . . .
H68 H 1.1595 0.8495 0.1393 0.025 Uiso 1 1 calc R U . . .
C66 C 1.2343(3) 1.0067(3) 0.1937(3) 0.0302(11) Uani 1 1 d . . . . .
H66 H 1.2896 1.0292 0.1947 0.036 Uiso 1 1 calc R U . . .
C71 C 0.7367(3) 1.1367(3) 0.0288(3) 0.0192(9) Uani 1 1 d . . . . .
C69 C 0.7574(3) 0.9492(3) 0.0887(3) 0.0183(9) Uani 1 1 d . . . . .
H69A H 0.8026 0.9474 0.0377 0.022 Uiso 1 1 calc R U . . .
H69B H 0.7929 0.9441 0.1358 0.022 Uiso 1 1 calc R U . . .
C70 C 0.6929(3) 1.0458(3) 0.0634(2) 0.0181(9) Uani 1 1 d . . . . .
C76 C 0.8240(3) 1.1397(3) 0.0481(3) 0.0215(10) Uani 1 1 d . . . . .
H76 H 0.8583 1.0821 0.0855 0.026 Uiso 1 1 calc R U . . .
C72 C 0.6878(3) 1.2220(3) -0.0267(3) 0.0236(10) Uani 1 1 d . . . . .
H72 H 0.6282 1.2210 -0.0403 0.028 Uiso 1 1 calc R U . . .
C73 C 0.7256(3) 1.3080(3) -0.0621(3) 0.0298(11) Uani 1 1 d . . . . .
H73 H 0.6921 1.3656 -0.1002 0.036 Uiso 1 1 calc R U . . .
C75 C 0.8606(3) 1.2263(3) 0.0129(3) 0.0272(11) Uani 1 1 d . . . . .
H75 H 0.9199 1.2280 0.0267 0.033 Uiso 1 1 calc R U . . .
C74 C 0.8120(3) 1.3104(3) -0.0421(3) 0.0292(11) Uani 1 1 d . . . . .
H74 H 0.8377 1.3696 -0.0662 0.035 Uiso 1 1 calc R U . . .
C44 C 0.1234(3) 0.3640(3) 0.3981(3) 0.0262(10) Uani 1 1 d . . . . .
C43 C 0.2050(3) 0.4099(3) 0.3485(3) 0.0277(11) Uani 1 1 d . . . . .
H43A H 0.2500 0.3621 0.3282 0.033 Uiso 1 1 calc R U . . .
H43B H 0.2358 0.4271 0.3876 0.033 Uiso 1 1 calc R U . . .
C42 C 0.1796(3) 0.5015(3) 0.2701(3) 0.0383(12) Uani 1 1 d . . . . .
H42A H 0.1508 0.4846 0.2303 0.057 Uiso 1 1 calc R U . . .
H42B H 0.2360 0.5296 0.2396 0.057 Uiso 1 1 calc R U . . .
H42C H 0.1358 0.5496 0.2899 0.057 Uiso 1 1 calc R U . . .
N1 N 0.0601(3) 0.3286(3) 0.4361(3) 0.0367(10) Uani 1 1 d . . . . .


_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 1.785(4) . ?
S1 C24 1.786(4) . ?
S8 C8 1.783(4) . ?
S8 C6 1.791(4) . ?
S15 C14 1.786(4) . ?
S15 C12 1.791(4) . ?
S22 C18 1.785(4) . ?
S22 C20 1.788(4) . ?
C7 O3 1.381(4) . ?
C7 C2 1.392(5) . ?
C7 C6 1.396(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 C26 1.532(5) . ?
C6 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C19 O1 1.386(4) . ?
C19 C18 1.398(5) . ?
C19 C14 1.398(5) . ?
C13 C8 1.382(5) . ?
C13 C12 1.382(5) . ?
C13 O4 1.386(4) . ?
C14 C15 1.389(5) . ?
C12 C11 1.397(5) . ?
C17 C18 1.385(5) . ?
C17 C16 1.395(5) . ?
C17 H17 0.9500 . ?
C11 C10 1.386(5) . ?
C11 H11 0.9500 . ?
C9 C10 1.389(5) . ?
C9 C8 1.397(5) . ?
C9 H9 0.9500 . ?
C10 C38 1.539(5) . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 C34 1.539(5) . ?
C25 C24 1.384(5) . ?
C25 O2 1.394(4) . ?
C25 C20 1.395(5) . ?
C21 C22 1.400(5) . ?
C21 C20 1.400(5) . ?
C21 H21 0.9500 . ?
C24 C23 1.388(5) . ?
C23 C22 1.387(5) . ?
C23 H23 0.9500 . ?
C22 C30 1.539(5) . ?
C29 C26 1.528(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 C28 1.527(5) . ?
C26 C27 1.546(5) . ?
C35 C34 1.529(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C39 1.525(6) . ?
C38 C40 1.525(6) . ?
C38 C41 1.529(6) . ?
C36 C34 1.527(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 C37 1.543(6) . ?
C32 C30 1.516(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 C30 1.531(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 C33 1.531(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O2 C61 1.419(4) . ?
O4 C45 1.423(4) . ?
O7 C62 1.221(4) . ?
O3 C53 1.436(4) . ?
O1 C69 1.436(4) . ?
O6 C54 1.221(5) . ?
O8 C70 1.214(4) . ?
O5 C46 1.204(5) . ?
C45 C46 1.512(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.498(6) . ?
C55 C56 1.384(5) . ?
C55 C60 1.395(6) . ?
C55 C54 1.507(5) . ?
C48 C47 1.385(5) . ?
C48 C49 1.390(6) . ?
C48 H48 0.9500 . ?
C57 C58 1.384(6) . ?
C57 C56 1.386(6) . ?
C57 H57 0.9500 . ?
C52 C47 1.382(6) . ?
C52 C51 1.388(6) . ?
C52 H52 0.9500 . ?
C60 C59 1.384(5) . ?
C60 H60 0.9500 . ?
C54 C53 1.501(5) . ?
C58 C59 1.381(6) . ?
C58 H58 0.9500 . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C56 H56 0.9500 . ?
C59 H59 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C63 C68 1.382(5) . ?
C63 C64 1.400(5) . ?
C63 C62 1.487(5) . ?
C62 C61 1.519(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C67 C66 1.383(6) . ?
C67 C68 1.402(5) . ?
C67 H67 0.9500 . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(6) . ?
C65 H65 0.9500 . ?
C68 H68 0.9500 . ?
C66 H66 0.9500 . ?
C71 C76 1.396(5) . ?
C71 C72 1.397(5) . ?
C71 C70 1.493(5) . ?
C69 C70 1.509(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C76 C75 1.382(6) . ?
C76 H76 0.9500 . ?
C72 C73 1.383(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.384(6) . ?
C73 H73 0.9500 . ?
C75 C74 1.381(6) . ?
C75 H75 0.9500 . ?
C74 H74 0.9500 . ?
C44 N1 1.139(5) . ?
C44 C43 1.470(6) . ?
C43 C42 1.519(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C2 S1 C24 98.83(17) . . ?
C8 S8 C6 98.78(18) . . ?
C14 S15 C12 96.51(18) . . ?
C18 S22 C20 102.51(18) . . ?
O3 C7 C2 123.0(3) . . ?
O3 C7 C6 117.7(3) . . ?
C2 C7 C6 118.9(3) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 S1 122.0(3) . . ?
C3 C2 S1 118.1(3) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C26 123.7(4) . . ?
C5 C4 C26 119.6(3) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 S8 118.7(3) . . ?
C7 C6 S8 121.3(3) . . ?
C6 C5 C4 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
O1 C19 C18 121.5(3) . . ?
O1 C19 C14 119.3(3) . . ?
C18 C19 C14 118.9(3) . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 O4 120.4(3) . . ?
C12 C13 O4 119.6(3) . . ?
C15 C14 C19 119.8(3) . . ?
C15 C14 S15 118.7(3) . . ?
C19 C14 S15 121.2(3) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 S15 119.5(3) . . ?
C11 C12 S15 120.4(3) . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C38 121.4(4) . . ?
C9 C10 C38 120.2(4) . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C13 C8 C9 119.5(4) . . ?
C13 C8 S8 119.7(3) . . ?
C9 C8 S8 120.7(3) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 S22 117.8(3) . . ?
C19 C18 S22 122.6(3) . . ?
C15 C16 C17 116.8(3) . . ?
C15 C16 C34 122.2(3) . . ?
C17 C16 C34 121.0(3) . . ?
C24 C25 O2 120.4(3) . . ?
C24 C25 C20 119.4(3) . . ?
O2 C25 C20 120.2(3) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 S1 121.5(3) . . ?
C23 C24 S1 118.6(3) . . ?
C25 C20 C21 119.5(4) . . ?
C25 C20 S22 121.5(3) . . ?
C21 C20 S22 118.9(3) . . ?
C22 C23 C24 122.7(4) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C22 C21 116.5(4) . . ?
C23 C22 C30 121.6(4) . . ?
C21 C22 C30 121.7(4) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C26 C28 108.4(3) . . ?
C29 C26 C4 112.6(3) . . ?
C28 C26 C4 109.7(3) . . ?
C29 C26 C27 108.0(3) . . ?
C28 C26 C27 109.7(4) . . ?
C4 C26 C27 108.5(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C38 C40 108.9(4) . . ?
C39 C38 C41 109.5(4) . . ?
C40 C38 C41 108.1(4) . . ?
C39 C38 C10 109.2(3) . . ?
C40 C38 C10 112.6(3) . . ?
C41 C38 C10 108.5(3) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C36 C34 C35 108.6(4) . . ?
C36 C34 C16 110.0(3) . . ?
C35 C34 C16 111.7(3) . . ?
C36 C34 C37 109.3(3) . . ?
C35 C34 C37 108.0(4) . . ?
C16 C34 C37 109.2(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C30 C31 108.2(4) . . ?
C32 C30 C33 109.1(4) . . ?
C31 C30 C33 109.2(4) . . ?
C32 C30 C22 111.8(3) . . ?
C31 C30 C22 111.0(3) . . ?
C33 C30 C22 107.5(4) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 O2 C61 111.8(3) . . ?
C13 O4 C45 115.2(3) . . ?
C7 O3 C53 118.4(3) . . ?
C19 O1 C69 116.4(3) . . ?
O4 C45 C46 107.5(3) . . ?
O4 C45 H45A 110.2 . . ?
C46 C45 H45A 110.2 . . ?
O4 C45 H45B 110.2 . . ?
C46 C45 H45B 110.2 . . ?
H45A C45 H45B 108.5 . . ?
O5 C46 C47 121.7(4) . . ?
O5 C46 C45 120.9(4) . . ?
C47 C46 C45 117.4(4) . . ?
C56 C55 C60 120.2(4) . . ?
C56 C55 C54 117.9(4) . . ?
C60 C55 C54 122.0(4) . . ?
C47 C48 C49 120.0(4) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C47 C52 C51 120.4(4) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C47 C48 119.5(4) . . ?
C52 C47 C46 122.2(4) . . ?
C48 C47 C46 118.3(4) . . ?
C59 C60 C55 119.5(4) . . ?
C59 C60 H60 120.3 . . ?
C55 C60 H60 120.3 . . ?
O6 C54 C53 121.7(3) . . ?
O6 C54 C55 121.4(4) . . ?
C53 C54 C55 116.9(3) . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
O3 C53 C54 113.4(3) . . ?
O3 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
O3 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C68 C63 C64 119.5(4) . . ?
C68 C63 C62 122.0(4) . . ?
C64 C63 C62 118.4(4) . . ?
O7 C62 C63 122.1(4) . . ?
O7 C62 C61 120.6(4) . . ?
C63 C62 C61 117.2(3) . . ?
O2 C61 C62 109.0(3) . . ?
O2 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O2 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C66 C67 C68 119.7(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C65 C64 C63 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.4(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C63 C68 C67 120.3(4) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C67 C66 C65 119.5(4) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C76 C71 C72 119.0(4) . . ?
C76 C71 C70 123.2(4) . . ?
C72 C71 C70 117.7(4) . . ?
O1 C69 C70 112.8(3) . . ?
O1 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
O1 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
O8 C70 C71 121.0(4) . . ?
O8 C70 C69 121.9(4) . . ?
C71 C70 C69 117.1(3) . . ?
C75 C76 C71 120.0(4) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C73 C72 C71 120.3(4) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 120.2(4) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.7 . . ?
C75 C74 C73 119.7(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
N1 C44 C43 179.7(5) . . ?
C44 C43 C42 112.6(4) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
O3 C7 C2 C3 -177.5(3) . . . . ?
C6 C7 C2 C3 -4.4(5) . . . . ?
O3 C7 C2 S1 -1.9(5) . . . . ?
C6 C7 C2 S1 171.1(3) . . . . ?
C4 C3 C2 C7 2.9(6) . . . . ?
C4 C3 C2 S1 -172.8(3) . . . . ?
C24 S1 C2 C7 -79.2(3) . . . . ?
C24 S1 C2 C3 96.4(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C26 177.1(3) . . . . ?
O3 C7 C6 C5 176.4(3) . . . . ?
C2 C7 C6 C5 3.0(5) . . . . ?
O3 C7 C6 S8 -1.6(5) . . . . ?
C2 C7 C6 S8 -175.1(3) . . . . ?
C8 S8 C6 C5 -98.1(3) . . . . ?
C8 S8 C6 C7 80.0(3) . . . . ?
C7 C6 C5 C4 0.2(6) . . . . ?
S8 C6 C5 C4 178.3(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C26 C4 C5 C6 -178.8(3) . . . . ?
O1 C19 C14 C15 -179.3(3) . . . . ?
C18 C19 C14 C15 -5.3(6) . . . . ?
O1 C19 C14 S15 -5.8(5) . . . . ?
C18 C19 C14 S15 168.2(3) . . . . ?
C12 S15 C14 C15 97.7(3) . . . . ?
C12 S15 C14 C19 -75.9(4) . . . . ?
C8 C13 C12 C11 6.9(6) . . . . ?
O4 C13 C12 C11 -168.2(3) . . . . ?
C8 C13 C12 S15 -170.2(3) . . . . ?
O4 C13 C12 S15 14.6(5) . . . . ?
C14 S15 C12 C13 131.2(3) . . . . ?
C14 S15 C12 C11 -45.9(3) . . . . ?
C13 C12 C11 C10 -2.2(6) . . . . ?
S15 C12 C11 C10 174.9(3) . . . . ?
C12 C11 C10 C9 -2.5(6) . . . . ?
C12 C11 C10 C38 177.1(4) . . . . ?
C8 C9 C10 C11 2.5(6) . . . . ?
C8 C9 C10 C38 -177.0(4) . . . . ?
C19 C14 C15 C16 3.2(6) . . . . ?
S15 C14 C15 C16 -170.5(3) . . . . ?
C12 C13 C8 C9 -6.8(6) . . . . ?
O4 C13 C8 C9 168.3(3) . . . . ?
C12 C13 C8 S8 171.5(3) . . . . ?
O4 C13 C8 S8 -13.4(5) . . . . ?
C10 C9 C8 C13 2.1(6) . . . . ?
C10 C9 C8 S8 -176.2(3) . . . . ?
C6 S8 C8 C13 -128.7(3) . . . . ?
C6 S8 C8 C9 49.5(4) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C16 C17 C18 S22 -178.1(3) . . . . ?
O1 C19 C18 C17 177.1(3) . . . . ?
C14 C19 C18 C17 3.3(6) . . . . ?
O1 C19 C18 S22 -3.8(5) . . . . ?
C14 C19 C18 S22 -177.7(3) . . . . ?
C20 S22 C18 C17 -101.9(3) . . . . ?
C20 S22 C18 C19 79.0(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C16 C34 178.2(4) . . . . ?
C18 C17 C16 C15 -3.2(6) . . . . ?
C18 C17 C16 C34 179.7(4) . . . . ?
O2 C25 C24 C23 179.5(3) . . . . ?
C20 C25 C24 C23 0.7(6) . . . . ?
O2 C25 C24 S1 -2.4(5) . . . . ?
C20 C25 C24 S1 178.8(3) . . . . ?
C2 S1 C24 C25 112.4(3) . . . . ?
C2 S1 C24 C23 -69.5(3) . . . . ?
C24 C25 C20 C21 -1.1(6) . . . . ?
O2 C25 C20 C21 -179.9(3) . . . . ?
C24 C25 C20 S22 -176.8(3) . . . . ?
O2 C25 C20 S22 4.4(5) . . . . ?
C22 C21 C20 C25 0.2(6) . . . . ?
C22 C21 C20 S22 176.1(3) . . . . ?
C18 S22 C20 C25 -109.0(3) . . . . ?
C18 S22 C20 C21 75.3(3) . . . . ?
C25 C24 C23 C22 0.6(6) . . . . ?
S1 C24 C23 C22 -177.6(3) . . . . ?
C24 C23 C22 C21 -1.4(6) . . . . ?
C24 C23 C22 C30 173.8(4) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C20 C21 C22 C30 -174.2(4) . . . . ?
C3 C4 C26 C29 5.2(5) . . . . ?
C5 C4 C26 C29 -177.9(3) . . . . ?
C3 C4 C26 C28 126.0(4) . . . . ?
C5 C4 C26 C28 -57.2(5) . . . . ?
C3 C4 C26 C27 -114.2(4) . . . . ?
C5 C4 C26 C27 62.6(5) . . . . ?
C11 C10 C38 C39 -111.1(4) . . . . ?
C9 C10 C38 C39 68.4(5) . . . . ?
C11 C10 C38 C40 10.0(6) . . . . ?
C9 C10 C38 C40 -170.5(4) . . . . ?
C11 C10 C38 C41 129.6(4) . . . . ?
C9 C10 C38 C41 -50.9(5) . . . . ?
C15 C16 C34 C36 124.1(4) . . . . ?
C17 C16 C34 C36 -58.9(5) . . . . ?
C15 C16 C34 C35 3.5(6) . . . . ?
C17 C16 C34 C35 -179.5(4) . . . . ?
C15 C16 C34 C37 -116.0(4) . . . . ?
C17 C16 C34 C37 61.1(5) . . . . ?
C23 C22 C30 C32 29.5(5) . . . . ?
C21 C22 C30 C32 -155.6(4) . . . . ?
C23 C22 C30 C31 150.4(4) . . . . ?
C21 C22 C30 C31 -34.7(6) . . . . ?
C23 C22 C30 C33 -90.2(5) . . . . ?
C21 C22 C30 C33 84.7(5) . . . . ?
C24 C25 O2 C61 87.4(4) . . . . ?
C20 C25 O2 C61 -93.8(4) . . . . ?
C8 C13 O4 C45 91.4(4) . . . . ?
C12 C13 O4 C45 -93.5(4) . . . . ?
C2 C7 O3 C53 -61.1(5) . . . . ?
C6 C7 O3 C53 125.8(4) . . . . ?
C18 C19 O1 C69 68.6(4) . . . . ?
C14 C19 O1 C69 -117.6(4) . . . . ?
C13 O4 C45 C46 -170.0(3) . . . . ?
O4 C45 C46 O5 -5.0(6) . . . . ?
O4 C45 C46 C47 174.5(3) . . . . ?
C51 C52 C47 C48 0.2(6) . . . . ?
C51 C52 C47 C46 179.6(4) . . . . ?
C49 C48 C47 C52 -1.7(6) . . . . ?
C49 C48 C47 C46 179.0(4) . . . . ?
O5 C46 C47 C52 -161.8(4) . . . . ?
C45 C46 C47 C52 18.6(6) . . . . ?
O5 C46 C47 C48 17.5(6) . . . . ?
C45 C46 C47 C48 -162.0(4) . . . . ?
C56 C55 C60 C59 -0.6(6) . . . . ?
C54 C55 C60 C59 178.3(4) . . . . ?
C56 C55 C54 O6 -12.5(6) . . . . ?
C60 C55 C54 O6 168.5(4) . . . . ?
C56 C55 C54 C53 168.5(4) . . . . ?
C60 C55 C54 C53 -10.4(6) . . . . ?
C56 C57 C58 C59 1.0(7) . . . . ?
C47 C48 C49 C50 1.4(7) . . . . ?
C48 C49 C50 C51 0.3(7) . . . . ?
C49 C50 C51 C52 -1.8(6) . . . . ?
C47 C52 C51 C50 1.5(6) . . . . ?
C60 C55 C56 C57 0.7(6) . . . . ?
C54 C55 C56 C57 -178.3(4) . . . . ?
C58 C57 C56 C55 -0.9(6) . . . . ?
C57 C58 C59 C60 -1.0(7) . . . . ?
C55 C60 C59 C58 0.8(6) . . . . ?
C7 O3 C53 C54 -74.9(4) . . . . ?
O6 C54 C53 O3 8.9(5) . . . . ?
C55 C54 C53 O3 -172.2(3) . . . . ?
C68 C63 C62 O7 -169.3(4) . . . . ?
C64 C63 C62 O7 12.4(6) . . . . ?
C68 C63 C62 C61 12.6(6) . . . . ?
C64 C63 C62 C61 -165.6(4) . . . . ?
C25 O2 C61 C62 -174.2(3) . . . . ?
O7 C62 C61 O2 -3.6(5) . . . . ?
C63 C62 C61 O2 174.5(3) . . . . ?
C68 C63 C64 C65 -2.1(6) . . . . ?
C62 C63 C64 C65 176.2(4) . . . . ?
C63 C64 C65 C66 1.9(7) . . . . ?
C64 C63 C68 C67 -0.1(6) . . . . ?
C62 C63 C68 C67 -178.4(4) . . . . ?
C66 C67 C68 C63 2.5(6) . . . . ?
C68 C67 C66 C65 -2.6(6) . . . . ?
C64 C65 C66 C67 0.4(7) . . . . ?
C19 O1 C69 C70 87.0(4) . . . . ?
C76 C71 C70 O8 155.2(4) . . . . ?
C72 C71 C70 O8 -25.8(6) . . . . ?
C76 C71 C70 C69 -24.8(5) . . . . ?
C72 C71 C70 C69 154.2(4) . . . . ?
O1 C69 C70 O8 2.2(5) . . . . ?
O1 C69 C70 C71 -177.7(3) . . . . ?
C72 C71 C76 C75 0.4(6) . . . . ?
C70 C71 C76 C75 179.3(4) . . . . ?
C76 C71 C72 C73 0.2(6) . . . . ?
C70 C71 C72 C73 -178.8(4) . . . . ?
C71 C72 C73 C74 -0.5(6) . . . . ?
C71 C76 C75 C74 -0.5(6) . . . . ?
C76 C75 C74 C73 0.2(6) . . . . ?
C72 C73 C74 C75 0.4(7) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GVV_cx3_pure
_database_code_depnum_ccdc_archive 'CCDC 1864288'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 O8 S4'
_chemical_formula_sum            'C72 H72 O8 S4'
_chemical_formula_weight         1193.53

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5051(14)
_cell_length_b                   13.538(2)
_cell_length_c                   22.658(3)
_cell_angle_alpha                77.015(7)
_cell_angle_beta                 88.249(8)
_cell_angle_gamma                88.725(9)
_cell_volume                     3138.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1291
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
G.M. Sheldrick (1998a). SADABS v.2.01, Bruker.
Siemens Area Detector Absorption Correction Program.
Bruker AXS. Madison. Wisconsin. USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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_reflns_number            31659
_diffrn_reflns_av_unetI/netI     0.4158
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.923
_diffrn_reflns_theta_max         25.867
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11931
_reflns_number_gt                3833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'APEX2 v2008.6-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11931
_refine_ls_number_parameters     764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2843
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C2 C 0.1015(5) 0.4047(5) 0.2665(3) 0.0164(17) Uani 1 1 d . . . . .
C3 C 0.0978(5) 0.5091(5) 0.2561(3) 0.0230(18) Uani 1 1 d . . . . .
H3 H 0.0508 0.5465 0.2231 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1605(6) 0.5614(5) 0.2925(3) 0.0199(18) Uani 1 1 d . . . . .
C5 C 0.2295(5) 0.5039(5) 0.3393(3) 0.0201(17) Uani 1 1 d . . . . .
H5 H 0.2769 0.5375 0.3638 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2320(5) 0.4001(5) 0.3515(3) 0.0164(17) Uani 1 1 d . . . . .
C7 C 0.1662(6) 0.3484(5) 0.3152(3) 0.0171(16) Uani 1 1 d . . . . .
C9 C 0.4758(5) 0.3383(5) 0.3963(3) 0.0185(12) Uani 1 1 d . . . . .
C10 C 0.5567(6) 0.3858(5) 0.4269(3) 0.0186(17) Uani 1 1 d . . . . .
H10 H 0.5227 0.4226 0.4550 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6899(6) 0.3809(5) 0.4174(3) 0.0185(17) Uani 1 1 d . . . . .
C12 C 0.7336(6) 0.3277(5) 0.3746(3) 0.0213(17) Uani 1 1 d . . . . .
H12 H 0.8227 0.3243 0.3665 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6526(6) 0.2799(5) 0.3435(3) 0.0185(12) Uani 1 1 d . . . . .
C14 C 0.5213(6) 0.2839(5) 0.3541(3) 0.0189(17) Uani 1 1 d . . . . .
C16 C 0.6628(6) 0.3118(5) 0.2224(3) 0.0195(17) Uani 1 1 d . . . . .
C17 C 0.6744(5) 0.4133(5) 0.2215(3) 0.0180(17) Uani 1 1 d . . . . .
H17 H 0.7192 0.4318 0.2531 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6241(5) 0.4893(5) 0.1769(3) 0.0190(17) Uani 1 1 d . . . . .
C19 C 0.5637(5) 0.4574(5) 0.1306(3) 0.0212(18) Uani 1 1 d . . . . .
H19 H 0.5314 0.5070 0.0977 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5491(5) 0.3558(5) 0.1310(3) 0.0196(17) Uani 1 1 d . . . . .
C21 C 0.5992(6) 0.2824(5) 0.1767(3) 0.0191(17) Uani 1 1 d . . . . .
C23 C 0.3126(6) 0.3867(5) 0.0855(3) 0.0247(18) Uani 1 1 d . . . . .
C24 C 0.2777(6) 0.4795(5) 0.0496(3) 0.0266(18) Uani 1 1 d . . . . .
H24 H 0.3305 0.5083 0.0156 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1686(6) 0.5322(5) 0.0613(3) 0.0228(18) Uani 1 1 d . . . . .
C26 C 0.0946(6) 0.4843(5) 0.1109(3) 0.0259(19) Uani 1 1 d . . . . .
H26 H 0.0174 0.5167 0.1197 0.031 Uiso 1 1 calc R U . . .
C27 C 0.1271(6) 0.3919(5) 0.1481(3) 0.0232(18) Uani 1 1 d . . . . .
C28 C 0.2356(6) 0.3405(5) 0.1357(3) 0.0218(17) Uani 1 1 d . . . . .
C29 C 0.0693(5) 0.1977(5) 0.3638(3) 0.0238(18) Uani 1 1 d . . . . .
H291 H -0.0133 0.2219 0.3455 0.029 Uiso 1 1 calc R U . . .
H292 H 0.0730 0.2172 0.4033 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0792(6) 0.0837(6) 0.3735(3) 0.0276(19) Uani 1 1 d . . . . .
C31 C -0.0211(6) 0.0242(6) 0.4115(3) 0.0286(19) Uani 1 1 d . . . . .
C32 C -0.1206(6) 0.0681(6) 0.4379(3) 0.036(2) Uani 1 1 d . . . . .
H32 H -0.1254 0.1397 0.4327 0.043 Uiso 1 1 calc R U . . .
C33 C -0.2143(6) 0.0081(6) 0.4721(3) 0.041(2) Uani 1 1 d . . . . .
H33 H -0.2841 0.0387 0.4893 0.049 Uiso 1 1 calc R U . . .
C34 C -0.2056(7) -0.0956(6) 0.4810(3) 0.049(2) Uani 1 1 d . . . . .
H34 H -0.2683 -0.1365 0.5054 0.059 Uiso 1 1 calc R U . . .
C35 C -0.1066(7) -0.1408(6) 0.4549(3) 0.045(2) Uani 1 1 d . . . . .
H35 H -0.1017 -0.2126 0.4609 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0143(6) -0.0812(6) 0.4198(3) 0.035(2) Uani 1 1 d . . . . .
H36 H 0.0535 -0.1120 0.4013 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4394(6) 0.1442(5) 0.3172(3) 0.0249(18) Uani 1 1 d . . . . .
H371 H 0.5069 0.1385 0.2866 0.030 Uiso 1 1 calc R U . . .
H372 H 0.3575 0.1270 0.3018 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4676(6) 0.0689(5) 0.3756(3) 0.0259(19) Uani 1 1 d . . . . .
C39 C 0.4941(6) -0.0381(6) 0.3708(3) 0.0258(18) Uani 1 1 d . . . . .
C40 C 0.5093(5) -0.0645(5) 0.3150(3) 0.0275(19) Uani 1 1 d . . . . .
H40 H 0.5004 -0.0140 0.2787 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5371(6) -0.1637(6) 0.3120(3) 0.035(2) Uani 1 1 d . . . . .
H41 H 0.5478 -0.1815 0.2739 0.042 Uiso 1 1 calc R U . . .
C42 C 0.5492(6) -0.2368(6) 0.3657(3) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.5665 -0.3054 0.3642 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5362(6) -0.2103(6) 0.4213(3) 0.034(2) Uani 1 1 d . . . . .
H43 H 0.5466 -0.2602 0.4577 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5083(6) -0.1117(5) 0.4235(3) 0.0310(19) Uani 1 1 d . . . . .
H44 H 0.4986 -0.0939 0.4616 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6379(5) 0.1341(5) 0.1381(3) 0.0206(17) Uani 1 1 d . . . . .
H451 H 0.7255 0.1124 0.1506 0.025 Uiso 1 1 calc R U . . .
H452 H 0.6431 0.1827 0.0984 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5619(6) 0.0436(5) 0.1331(3) 0.0269(19) Uani 1 1 d . . . . .
C47 C 0.6020(6) -0.0136(5) 0.0864(3) 0.0221(17) Uani 1 1 d . . . . .
C48 C 0.7163(6) 0.0052(5) 0.0537(3) 0.0303(19) Uani 1 1 d . . . . .
H48 H 0.7718 0.0553 0.0611 0.036 Uiso 1 1 calc R U . . .
C49 C 0.7496(6) -0.0497(5) 0.0101(3) 0.0296(19) Uani 1 1 d . . . . .
H49 H 0.8288 -0.0380 -0.0115 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6687(7) -0.1202(5) -0.0018(3) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.6917 -0.1561 -0.0322 0.045 Uiso 1 1 calc R U . . .
C51 C 0.5539(6) -0.1399(5) 0.0298(3) 0.031(2) Uani 1 1 d . . . . .
H51 H 0.4989 -0.1899 0.0219 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5202(6) -0.0854(5) 0.0737(3) 0.0267(18) Uani 1 1 d . . . . .
H52 H 0.4407 -0.0974 0.0950 0.032 Uiso 1 1 calc R U . . .
C53 C 0.2082(6) 0.1659(5) 0.1952(3) 0.0280(19) Uani 1 1 d . . . . .
H531 H 0.1611 0.1795 0.2311 0.034 Uiso 1 1 calc R U . . .
H532 H 0.2656 0.1069 0.2093 0.034 Uiso 1 1 calc R U . . .
C54 C 0.1149(6) 0.1392(5) 0.1529(3) 0.0261(19) Uani 1 1 d . . . . .
C55 C 0.0176(6) 0.0613(5) 0.1794(3) 0.0233(18) Uani 1 1 d . . . . .
C56 C -0.0439(6) 0.0599(5) 0.2347(3) 0.0280(19) Uani 1 1 d . . . . .
H56 H -0.0232 0.1084 0.2573 0.034 Uiso 1 1 calc R U . . .
C57 C -0.1355(6) -0.0122(5) 0.2571(3) 0.035(2) Uani 1 1 d . . . . .
H57 H -0.1790 -0.0119 0.2945 0.042 Uiso 1 1 calc R U . . .
C58 C -0.1633(7) -0.0835(6) 0.2256(4) 0.041(2) Uani 1 1 d . . . . .
H58 H -0.2249 -0.1335 0.2416 0.050 Uiso 1 1 calc R U . . .
C59 C -0.1030(6) -0.0836(5) 0.1714(4) 0.038(2) Uani 1 1 d . . . . .
H59 H -0.1233 -0.1336 0.1499 0.046 Uiso 1 1 calc R U . . .
C60 C -0.0133(6) -0.0120(6) 0.1476(3) 0.033(2) Uani 1 1 d . . . . .
H60 H 0.0276 -0.0123 0.1096 0.040 Uiso 1 1 calc R U . . .
C61 C 0.1473(6) 0.6772(5) 0.2824(3) 0.030(2) Uani 1 1 d . . . . .
C62 C 0.0230(6) 0.7020(5) 0.3133(3) 0.039(2) Uani 1 1 d . . . . .
H621 H 0.0260 0.6724 0.3569 0.059 Uiso 1 1 calc R U . . .
H622 H -0.0487 0.6739 0.2961 0.059 Uiso 1 1 calc R U . . .
H623 H 0.0121 0.7758 0.3066 0.059 Uiso 1 1 calc R U . . .
C63 C 0.2569(6) 0.7228(5) 0.3085(3) 0.048(2) Uani 1 1 d . . . . .
H631 H 0.3375 0.7032 0.2911 0.073 Uiso 1 1 calc R U . . .
H632 H 0.2562 0.6980 0.3526 0.073 Uiso 1 1 calc R U . . .
H633 H 0.2477 0.7969 0.2986 0.073 Uiso 1 1 calc R U . . .
C64 C 0.1435(7) 0.7282(5) 0.2146(3) 0.049(2) Uani 1 1 d . . . . .
H641 H 0.1464 0.8019 0.2095 0.073 Uiso 1 1 calc R U . . .
H642 H 0.0648 0.7101 0.1978 0.073 Uiso 1 1 calc R U . . .
H643 H 0.2170 0.7050 0.1934 0.073 Uiso 1 1 calc R U . . .
C65 C 0.7800(6) 0.4310(5) 0.4520(3) 0.0211(18) Uani 1 1 d . . . . .
C66 C 0.7632(7) 0.3897(7) 0.5192(3) 0.078(3) Uani 1 1 d . . . . .
H661 H 0.6727 0.3922 0.5308 0.118 Uiso 1 1 calc R U . . .
H662 H 0.8114 0.4308 0.5410 0.118 Uiso 1 1 calc R U . . .
H663 H 0.7944 0.3194 0.5297 0.118 Uiso 1 1 calc R U . . .
C67 C 0.9186(6) 0.4209(7) 0.4343(4) 0.093(4) Uani 1 1 d . . . . .
H671 H 0.9706 0.4596 0.4561 0.140 Uiso 1 1 calc R U . . .
H672 H 0.9304 0.4473 0.3906 0.140 Uiso 1 1 calc R U . . .
H673 H 0.9448 0.3493 0.4448 0.140 Uiso 1 1 calc R U . . .
C68 C 0.7520(7) 0.5443(6) 0.4401(4) 0.072(3) Uani 1 1 d . . . . .
H681 H 0.6645 0.5558 0.4536 0.107 Uiso 1 1 calc R U . . .
H682 H 0.7621 0.5740 0.3967 0.107 Uiso 1 1 calc R U . . .
H683 H 0.8114 0.5760 0.4625 0.107 Uiso 1 1 calc R U . . .
C69 C 0.6324(6) 0.6010(5) 0.1766(3) 0.0234(18) Uani 1 1 d . . . . .
C70 C 0.7108(6) 0.6551(5) 0.1222(3) 0.054(3) Uani 1 1 d . . . . .
H701 H 0.7956 0.6233 0.1229 0.081 Uiso 1 1 calc R U . . .
H702 H 0.7191 0.7265 0.1236 0.081 Uiso 1 1 calc R U . . .
H703 H 0.6686 0.6507 0.0850 0.081 Uiso 1 1 calc R U . . .
C71 C 0.4989(5) 0.6491(5) 0.1749(3) 0.036(2) Uani 1 1 d . . . . .
H711 H 0.4546 0.6377 0.1396 0.054 Uiso 1 1 calc R U . . .
H712 H 0.5058 0.7221 0.1721 0.054 Uiso 1 1 calc R U . . .
H713 H 0.4509 0.6182 0.2120 0.054 Uiso 1 1 calc R U . . .
C72 C 0.6934(7) 0.6173(6) 0.2338(4) 0.063(3) Uani 1 1 d . . . . .
H721 H 0.6424 0.5842 0.2694 0.095 Uiso 1 1 calc R U . . .
H722 H 0.6971 0.6901 0.2323 0.095 Uiso 1 1 calc R U . . .
H723 H 0.7798 0.5882 0.2366 0.095 Uiso 1 1 calc R U . . .
C73 C 0.1396(6) 0.6360(6) 0.0226(3) 0.030(2) Uani 1 1 d . . . . .
C74 C 0.0051(6) 0.6768(5) 0.0375(3) 0.046(2) Uani 1 1 d . . . . .
H741 H -0.0598 0.6292 0.0317 0.068 Uiso 1 1 calc R U . . .
H742 H -0.0107 0.7430 0.0104 0.068 Uiso 1 1 calc R U . . .
H743 H 0.0013 0.6838 0.0796 0.068 Uiso 1 1 calc R U . . .
C75 C 0.2401(6) 0.7094(5) 0.0348(3) 0.036(2) Uani 1 1 d . . . . .
H751 H 0.2390 0.7090 0.0781 0.054 Uiso 1 1 calc R U . . .
H752 H 0.2208 0.7780 0.0115 0.054 Uiso 1 1 calc R U . . .
H753 H 0.3246 0.6879 0.0225 0.054 Uiso 1 1 calc R U . . .
C76 C 0.1462(6) 0.6351(6) -0.0449(3) 0.040(2) Uani 1 1 d . . . . .
H761 H 0.2312 0.6121 -0.0556 0.059 Uiso 1 1 calc R U . . .
H762 H 0.1296 0.7037 -0.0689 0.059 Uiso 1 1 calc R U . . .
H763 H 0.0822 0.5890 -0.0534 0.059 Uiso 1 1 calc R U . . .
O7 O 0.1704(4) 0.2436(3) 0.32512(18) 0.0206(12) Uani 1 1 d . . . . .
O14 O 0.4326(3) 0.2452(3) 0.32422(18) 0.0200(12) Uani 1 1 d . . . . .
O21 O 0.5774(4) 0.1810(3) 0.18170(18) 0.0233(12) Uani 1 1 d . . . . .
O28 O 0.2838(4) 0.2521(4) 0.1689(2) 0.0268(12) Uani 1 1 d . . . . .
O30 O 0.1660(4) 0.0450(3) 0.3498(2) 0.0331(14) Uani 1 1 d . . . . .
O38 O 0.4681(4) 0.0929(4) 0.4242(2) 0.0306(13) Uani 1 1 d . . . . .
O46 O 0.4686(4) 0.0170(3) 0.1660(2) 0.0326(13) Uani 1 1 d . . . . .
O54 O 0.1209(4) 0.1736(4) 0.0982(2) 0.0341(13) Uani 1 1 d . . . . .
S1 S 0.02442(15) 0.34692(14) 0.21340(8) 0.0247(5) Uani 1 1 d . . . . .
S8 S 0.31107(15) 0.33421(14) 0.41779(8) 0.0255(5) Uani 1 1 d . . . . .
S15 S 0.72055(15) 0.22206(14) 0.28619(8) 0.0232(5) Uani 1 1 d . . . . .
S22 S 0.45897(15) 0.32614(14) 0.07130(8) 0.0264(5) Uani 1 1 d . . . . .


_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
C2 C3 1.380(8) . ?
C2 C7 1.380(8) . ?
C2 S1 1.796(6) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(8) . ?
C4 C61 1.536(9) . ?
C5 C6 1.370(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(8) . ?
C6 S8 1.784(6) . ?
C7 O7 1.386(7) . ?
C9 C10 1.370(8) . ?
C9 C14 1.399(8) . ?
C9 S8 1.782(6) . ?
C10 C11 1.411(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 C65 1.512(8) . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(7) . ?
C13 S15 1.784(6) . ?
C14 O14 1.350(7) . ?
C16 C17 1.378(8) . ?
C16 C21 1.385(8) . ?
C16 S15 1.778(6) . ?
C17 C18 1.379(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(8) . ?
C18 C69 1.516(8) . ?
C19 C20 1.385(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(8) . ?
C20 S22 1.797(6) . ?
C21 O21 1.376(7) . ?
C23 C24 1.384(8) . ?
C23 C28 1.408(8) . ?
C23 S22 1.781(6) . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(8) . ?
C25 C73 1.510(9) . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(8) . ?
C27 S1 1.803(6) . ?
C28 O28 1.359(7) . ?
C29 O7 1.418(6) . ?
C29 C30 1.512(9) . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 O30 1.211(6) . ?
C30 C31 1.474(9) . ?
C31 C32 1.378(8) . ?
C31 C36 1.397(9) . ?
C32 C33 1.391(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 O14 1.412(7) . ?
C37 C38 1.511(8) . ?
C37 H371 0.9900 . ?
C37 H372 0.9900 . ?
C38 O38 1.216(7) . ?
C38 C39 1.497(9) . ?
C39 C44 1.381(8) . ?
C39 C40 1.394(8) . ?
C40 C41 1.384(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.371(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 O21 1.417(6) . ?
C45 C46 1.505(8) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 O46 1.223(7) . ?
C46 C47 1.491(8) . ?
C47 C48 1.389(7) . ?
C47 C52 1.394(8) . ?
C48 C49 1.397(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 O28 1.431(7) . ?
C53 C54 1.496(8) . ?
C53 H531 0.9900 . ?
C53 H532 0.9900 . ?
C54 O54 1.222(7) . ?
C54 C55 1.498(9) . ?
C55 C56 1.389(8) . ?
C55 C60 1.400(8) . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.365(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C63 1.514(9) . ?
C61 C62 1.529(7) . ?
C61 C64 1.537(9) . ?
C62 H621 0.9800 . ?
C62 H622 0.9800 . ?
C62 H623 0.9800 . ?
C63 H631 0.9800 . ?
C63 H632 0.9800 . ?
C63 H633 0.9800 . ?
C64 H641 0.9800 . ?
C64 H642 0.9800 . ?
C64 H643 0.9800 . ?
C65 C66 1.507(9) . ?
C65 C67 1.509(8) . ?
C65 C68 1.520(9) . ?
C66 H661 0.9800 . ?
C66 H662 0.9800 . ?
C66 H663 0.9800 . ?
C67 H671 0.9800 . ?
C67 H672 0.9800 . ?
C67 H673 0.9800 . ?
C68 H681 0.9800 . ?
C68 H682 0.9800 . ?
C68 H683 0.9800 . ?
C69 C70 1.515(8) . ?
C69 C72 1.525(8) . ?
C69 C71 1.531(7) . ?
C70 H701 0.9800 . ?
C70 H702 0.9800 . ?
C70 H703 0.9800 . ?
C71 H711 0.9800 . ?
C71 H712 0.9800 . ?
C71 H713 0.9800 . ?
C72 H721 0.9800 . ?
C72 H722 0.9800 . ?
C72 H723 0.9800 . ?
C73 C76 1.532(8) . ?
C73 C75 1.538(8) . ?
C73 C74 1.560(7) . ?
C74 H741 0.9800 . ?
C74 H742 0.9800 . ?
C74 H743 0.9800 . ?
C75 H751 0.9800 . ?
C75 H752 0.9800 . ?
C75 H753 0.9800 . ?
C76 H761 0.9800 . ?
C76 H762 0.9800 . ?
C76 H763 0.9800 . ?

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 C2 C7 120.1(6) . . ?
C3 C2 S1 117.7(5) . . ?
C7 C2 S1 122.1(5) . . ?
C2 C3 C4 122.2(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 C61 122.1(6) . . ?
C3 C4 C61 121.0(6) . . ?
C6 C5 C4 122.1(7) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.3(6) . . ?
C5 C6 S8 117.9(5) . . ?
C7 C6 S8 121.6(5) . . ?
C2 C7 O7 119.9(6) . . ?
C2 C7 C6 118.3(6) . . ?
O7 C7 C6 121.7(6) . . ?
C10 C9 C14 121.6(6) . . ?
C10 C9 S8 118.3(5) . . ?
C14 C9 S8 119.7(5) . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 116.6(6) . . ?
C12 C11 C65 121.9(6) . . ?
C10 C11 C65 121.4(5) . . ?
C13 C12 C11 122.6(6) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 120.2(6) . . ?
C12 C13 S15 117.8(5) . . ?
C14 C13 S15 121.8(5) . . ?
O14 C14 C13 125.6(6) . . ?
O14 C14 C9 116.3(5) . . ?
C13 C14 C9 117.9(6) . . ?
C17 C16 C21 119.8(6) . . ?
C17 C16 S15 118.1(5) . . ?
C21 C16 S15 121.9(6) . . ?
C16 C17 C18 123.1(6) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 115.7(6) . . ?
C17 C18 C69 123.5(6) . . ?
C19 C18 C69 120.8(6) . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 S22 122.5(6) . . ?
C19 C20 S22 117.2(5) . . ?
C20 C21 O21 122.0(6) . . ?
C20 C21 C16 118.9(6) . . ?
O21 C21 C16 118.8(6) . . ?
C24 C23 C28 120.5(6) . . ?
C24 C23 S22 120.7(5) . . ?
C28 C23 S22 118.8(6) . . ?
C23 C24 C25 122.6(6) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 115.4(6) . . ?
C24 C25 C73 120.1(6) . . ?
C26 C25 C73 124.4(6) . . ?
C27 C26 C25 123.5(6) . . ?
C27 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 S1 123.1(5) . . ?
C26 C27 S1 116.7(5) . . ?
O28 C28 C27 127.5(6) . . ?
O28 C28 C23 114.6(6) . . ?
C27 C28 C23 117.8(6) . . ?
O7 C29 C30 110.1(5) . . ?
O7 C29 H291 109.6 . . ?
C30 C29 H291 109.6 . . ?
O7 C29 H292 109.6 . . ?
C30 C29 H292 109.6 . . ?
H291 C29 H292 108.2 . . ?
O30 C30 C31 122.9(7) . . ?
O30 C30 C29 120.1(7) . . ?
C31 C30 C29 117.0(6) . . ?
C32 C31 C36 119.6(7) . . ?
C32 C31 C30 122.9(7) . . ?
C36 C31 C30 117.5(6) . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.7(8) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 119.9(7) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O14 C37 C38 112.7(6) . . ?
O14 C37 H371 109.0 . . ?
C38 C37 H371 109.0 . . ?
O14 C37 H372 109.0 . . ?
C38 C37 H372 109.0 . . ?
H371 C37 H372 107.8 . . ?
O38 C38 C39 121.3(7) . . ?
O38 C38 C37 122.4(7) . . ?
C39 C38 C37 116.3(6) . . ?
C44 C39 C40 119.4(7) . . ?
C44 C39 C38 118.6(7) . . ?
C40 C39 C38 121.9(7) . . ?
C41 C40 C39 120.6(7) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.0(7) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.8(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 120.7(7) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
O21 C45 C46 108.8(5) . . ?
O21 C45 H451 109.9 . . ?
C46 C45 H451 109.9 . . ?
O21 C45 H452 109.9 . . ?
C46 C45 H452 109.9 . . ?
H451 C45 H452 108.3 . . ?
O46 C46 C47 120.0(7) . . ?
O46 C46 C45 121.5(6) . . ?
C47 C46 C45 118.5(6) . . ?
C48 C47 C52 119.1(6) . . ?
C48 C47 C46 121.8(6) . . ?
C52 C47 C46 119.0(6) . . ?
C47 C48 C49 119.9(7) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.8(7) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 119.1(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C47 C52 C51 120.7(6) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
O28 C53 C54 114.0(6) . . ?
O28 C53 H531 108.8 . . ?
C54 C53 H531 108.8 . . ?
O28 C53 H532 108.8 . . ?
C54 C53 H532 108.8 . . ?
H531 C53 H532 107.7 . . ?
O54 C54 C53 122.5(7) . . ?
O54 C54 C55 120.0(7) . . ?
C53 C54 C55 117.3(6) . . ?
C56 C55 C60 118.8(7) . . ?
C56 C55 C54 121.8(7) . . ?
C60 C55 C54 119.4(6) . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.2(7) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.4(8) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 120.7(7) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C55 119.8(7) . . ?
C59 C60 H60 120.1 . . ?
C55 C60 H60 120.1 . . ?
C63 C61 C62 108.9(6) . . ?
C63 C61 C4 112.2(6) . . ?
C62 C61 C4 108.3(6) . . ?
C63 C61 C64 107.1(6) . . ?
C62 C61 C64 108.8(5) . . ?
C4 C61 C64 111.5(6) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
C61 C63 H631 109.5 . . ?
C61 C63 H632 109.5 . . ?
H631 C63 H632 109.5 . . ?
C61 C63 H633 109.5 . . ?
H631 C63 H633 109.5 . . ?
H632 C63 H633 109.5 . . ?
C61 C64 H641 109.5 . . ?
C61 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C61 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
C66 C65 C67 108.9(6) . . ?
C66 C65 C11 110.7(6) . . ?
C67 C65 C11 114.0(5) . . ?
C66 C65 C68 107.0(6) . . ?
C67 C65 C68 105.6(6) . . ?
C11 C65 C68 110.2(6) . . ?
C65 C66 H661 109.5 . . ?
C65 C66 H662 109.5 . . ?
H661 C66 H662 109.5 . . ?
C65 C66 H663 109.5 . . ?
H661 C66 H663 109.5 . . ?
H662 C66 H663 109.5 . . ?
C65 C67 H671 109.5 . . ?
C65 C67 H672 109.5 . . ?
H671 C67 H672 109.5 . . ?
C65 C67 H673 109.5 . . ?
H671 C67 H673 109.5 . . ?
H672 C67 H673 109.5 . . ?
C65 C68 H681 109.5 . . ?
C65 C68 H682 109.5 . . ?
H681 C68 H682 109.5 . . ?
C65 C68 H683 109.5 . . ?
H681 C68 H683 109.5 . . ?
H682 C68 H683 109.5 . . ?
C70 C69 C18 110.2(6) . . ?
C70 C69 C72 108.5(6) . . ?
C18 C69 C72 111.5(6) . . ?
C70 C69 C71 109.6(6) . . ?
C18 C69 C71 110.3(5) . . ?
C72 C69 C71 106.7(5) . . ?
C69 C70 H701 109.5 . . ?
C69 C70 H702 109.5 . . ?
H701 C70 H702 109.5 . . ?
C69 C70 H703 109.5 . . ?
H701 C70 H703 109.5 . . ?
H702 C70 H703 109.5 . . ?
C69 C71 H711 109.5 . . ?
C69 C71 H712 109.5 . . ?
H711 C71 H712 109.5 . . ?
C69 C71 H713 109.5 . . ?
H711 C71 H713 109.5 . . ?
H712 C71 H713 109.5 . . ?
C69 C72 H721 109.5 . . ?
C69 C72 H722 109.5 . . ?
H721 C72 H722 109.5 . . ?
C69 C72 H723 109.5 . . ?
H721 C72 H723 109.5 . . ?
H722 C72 H723 109.5 . . ?
C25 C73 C76 111.2(6) . . ?
C25 C73 C75 108.1(6) . . ?
C76 C73 C75 108.5(6) . . ?
C25 C73 C74 112.4(6) . . ?
C76 C73 C74 108.1(5) . . ?
C75 C73 C74 108.5(6) . . ?
C73 C74 H741 109.5 . . ?
C73 C74 H742 109.5 . . ?
H741 C74 H742 109.5 . . ?
C73 C74 H743 109.5 . . ?
H741 C74 H743 109.5 . . ?
H742 C74 H743 109.5 . . ?
C73 C75 H751 109.5 . . ?
C73 C75 H752 109.5 . . ?
H751 C75 H752 109.5 . . ?
C73 C75 H753 109.5 . . ?
H751 C75 H753 109.5 . . ?
H752 C75 H753 109.5 . . ?
C73 C76 H761 109.5 . . ?
C73 C76 H762 109.5 . . ?
H761 C76 H762 109.5 . . ?
C73 C76 H763 109.5 . . ?
H761 C76 H763 109.5 . . ?
H762 C76 H763 109.5 . . ?
C7 O7 C29 112.4(4) . . ?
C14 O14 C37 122.2(5) . . ?
C21 O21 C45 117.3(5) . . ?
C28 O28 C53 123.9(5) . . ?
C2 S1 C27 98.7(3) . . ?
C9 S8 C6 104.7(3) . . ?
C16 S15 C13 97.5(3) . . ?
C23 S22 C20 98.3(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
C7 C2 C3 C4 1.8(9) . . . . ?
S1 C2 C3 C4 -176.3(4) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C2 C3 C4 C61 -175.9(6) . . . . ?
C3 C4 C5 C6 -3.0(9) . . . . ?
C61 C4 C5 C6 174.1(6) . . . . ?
C4 C5 C6 C7 1.9(9) . . . . ?
C4 C5 C6 S8 -173.7(4) . . . . ?
C3 C2 C7 O7 -179.5(5) . . . . ?
S1 C2 C7 O7 -1.6(8) . . . . ?
C3 C2 C7 C6 -2.9(9) . . . . ?
S1 C2 C7 C6 175.0(4) . . . . ?
C5 C6 C7 C2 1.2(9) . . . . ?
S8 C6 C7 C2 176.5(4) . . . . ?
C5 C6 C7 O7 177.7(5) . . . . ?
S8 C6 C7 O7 -6.9(8) . . . . ?
C14 C9 C10 C11 -0.5(10) . . . . ?
S8 C9 C10 C11 172.0(4) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 C65 -178.6(6) . . . . ?
C10 C11 C12 C13 -1.4(9) . . . . ?
C65 C11 C12 C13 178.7(6) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C11 C12 C13 S15 175.7(5) . . . . ?
C12 C13 C14 O14 176.0(6) . . . . ?
S15 C13 C14 O14 0.9(9) . . . . ?
C12 C13 C14 C9 0.6(10) . . . . ?
S15 C13 C14 C9 -174.5(5) . . . . ?
C10 C9 C14 O14 -176.4(6) . . . . ?
S8 C9 C14 O14 11.2(8) . . . . ?
C10 C9 C14 C13 -0.5(10) . . . . ?
S8 C9 C14 C13 -173.0(5) . . . . ?
C21 C16 C17 C18 0.6(9) . . . . ?
S15 C16 C17 C18 -174.7(5) . . . . ?
C16 C17 C18 C19 -2.3(9) . . . . ?
C16 C17 C18 C69 177.8(6) . . . . ?
C17 C18 C19 C20 3.3(8) . . . . ?
C69 C18 C19 C20 -176.8(6) . . . . ?
C18 C19 C20 C21 -2.6(9) . . . . ?
C18 C19 C20 S22 175.5(4) . . . . ?
C19 C20 C21 O21 174.2(5) . . . . ?
S22 C20 C21 O21 -3.8(9) . . . . ?
C19 C20 C21 C16 0.8(9) . . . . ?
S22 C20 C21 C16 -177.3(4) . . . . ?
C17 C16 C21 C20 0.2(9) . . . . ?
S15 C16 C21 C20 175.3(5) . . . . ?
C17 C16 C21 O21 -173.4(5) . . . . ?
S15 C16 C21 O21 1.7(8) . . . . ?
C28 C23 C24 C25 1.3(10) . . . . ?
S22 C23 C24 C25 -175.9(5) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C23 C24 C25 C73 176.4(7) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C73 C25 C26 C27 -175.7(6) . . . . ?
C25 C26 C27 C28 -2.4(11) . . . . ?
C25 C26 C27 S1 175.5(5) . . . . ?
C26 C27 C28 O28 176.7(6) . . . . ?
S1 C27 C28 O28 -1.1(10) . . . . ?
C26 C27 C28 C23 2.0(10) . . . . ?
S1 C27 C28 C23 -175.8(5) . . . . ?
C24 C23 C28 O28 -176.9(6) . . . . ?
S22 C23 C28 O28 0.4(8) . . . . ?
C24 C23 C28 C27 -1.5(10) . . . . ?
S22 C23 C28 C27 175.8(5) . . . . ?
O7 C29 C30 O30 0.7(9) . . . . ?
O7 C29 C30 C31 -178.5(5) . . . . ?
O30 C30 C31 C32 -179.2(6) . . . . ?
C29 C30 C31 C32 -0.1(10) . . . . ?
O30 C30 C31 C36 -0.4(10) . . . . ?
C29 C30 C31 C36 178.7(6) . . . . ?
C36 C31 C32 C33 -0.4(10) . . . . ?
C30 C31 C32 C33 178.3(7) . . . . ?
C31 C32 C33 C34 1.8(11) . . . . ?
C32 C33 C34 C35 -1.9(12) . . . . ?
C33 C34 C35 C36 0.6(11) . . . . ?
C34 C35 C36 C31 0.7(11) . . . . ?
C32 C31 C36 C35 -0.8(11) . . . . ?
C30 C31 C36 C35 -179.6(6) . . . . ?
O14 C37 C38 O38 8.5(9) . . . . ?
O14 C37 C38 C39 -171.9(5) . . . . ?
O38 C38 C39 C44 5.7(10) . . . . ?
C37 C38 C39 C44 -173.8(6) . . . . ?
O38 C38 C39 C40 -172.0(6) . . . . ?
C37 C38 C39 C40 8.4(9) . . . . ?
C44 C39 C40 C41 0.6(10) . . . . ?
C38 C39 C40 C41 178.3(6) . . . . ?
C39 C40 C41 C42 0.3(10) . . . . ?
C40 C41 C42 C43 -1.3(11) . . . . ?
C41 C42 C43 C44 1.5(11) . . . . ?
C42 C43 C44 C39 -0.6(11) . . . . ?
C40 C39 C44 C43 -0.4(11) . . . . ?
C38 C39 C44 C43 -178.2(6) . . . . ?
O21 C45 C46 O46 -4.1(9) . . . . ?
O21 C45 C46 C47 175.5(5) . . . . ?
O46 C46 C47 C48 -171.2(6) . . . . ?
C45 C46 C47 C48 9.2(9) . . . . ?
O46 C46 C47 C52 11.2(10) . . . . ?
C45 C46 C47 C52 -168.4(6) . . . . ?
C52 C47 C48 C49 -1.9(10) . . . . ?
C46 C47 C48 C49 -179.5(6) . . . . ?
C47 C48 C49 C50 1.6(11) . . . . ?
C48 C49 C50 C51 -1.2(11) . . . . ?
C49 C50 C51 C52 1.1(11) . . . . ?
C48 C47 C52 C51 1.8(10) . . . . ?
C46 C47 C52 C51 179.5(6) . . . . ?
C50 C51 C52 C47 -1.4(10) . . . . ?
O28 C53 C54 O54 14.6(9) . . . . ?
O28 C53 C54 C55 -170.1(5) . . . . ?
O54 C54 C55 C56 -143.1(7) . . . . ?
C53 C54 C55 C56 41.5(9) . . . . ?
O54 C54 C55 C60 36.4(9) . . . . ?
C53 C54 C55 C60 -139.0(6) . . . . ?
C60 C55 C56 C57 -1.0(10) . . . . ?
C54 C55 C56 C57 178.6(6) . . . . ?
C55 C56 C57 C58 1.6(11) . . . . ?
C56 C57 C58 C59 -1.2(11) . . . . ?
C57 C58 C59 C60 0.1(11) . . . . ?
C58 C59 C60 C55 0.5(11) . . . . ?
C56 C55 C60 C59 -0.1(10) . . . . ?
C54 C55 C60 C59 -179.7(6) . . . . ?
C5 C4 C61 C63 24.9(9) . . . . ?
C3 C4 C61 C63 -158.1(6) . . . . ?
C5 C4 C61 C62 -95.3(7) . . . . ?
C3 C4 C61 C62 81.7(7) . . . . ?
C5 C4 C61 C64 145.1(6) . . . . ?
C3 C4 C61 C64 -37.9(8) . . . . ?
C12 C11 C65 C66 -121.3(7) . . . . ?
C10 C11 C65 C66 58.8(8) . . . . ?
C12 C11 C65 C67 1.9(10) . . . . ?
C10 C11 C65 C67 -178.0(6) . . . . ?
C12 C11 C65 C68 120.5(7) . . . . ?
C10 C11 C65 C68 -59.4(8) . . . . ?
C17 C18 C69 C70 116.1(7) . . . . ?
C19 C18 C69 C70 -63.8(8) . . . . ?
C17 C18 C69 C72 -4.5(9) . . . . ?
C19 C18 C69 C72 175.7(6) . . . . ?
C17 C18 C69 C71 -122.8(6) . . . . ?
C19 C18 C69 C71 57.4(8) . . . . ?
C24 C25 C73 C76 51.3(8) . . . . ?
C26 C25 C73 C76 -131.0(7) . . . . ?
C24 C25 C73 C75 -67.7(8) . . . . ?
C26 C25 C73 C75 110.0(7) . . . . ?
C24 C25 C73 C74 172.7(6) . . . . ?
C26 C25 C73 C74 -9.6(10) . . . . ?
C2 C7 O7 C29 -91.3(7) . . . . ?
C6 C7 O7 C29 92.2(7) . . . . ?
C30 C29 O7 C7 -179.5(5) . . . . ?
C13 C14 O14 C37 51.3(9) . . . . ?
C9 C14 O14 C37 -133.3(6) . . . . ?
C38 C37 O14 C14 47.1(8) . . . . ?
C20 C21 O21 C45 71.1(8) . . . . ?
C16 C21 O21 C45 -115.5(6) . . . . ?
C46 C45 O21 C21 -155.0(5) . . . . ?
C27 C28 O28 C53 43.7(10) . . . . ?
C23 C28 O28 C53 -141.5(6) . . . . ?
C54 C53 O28 C28 46.4(8) . . . . ?
C3 C2 S1 C27 66.6(5) . . . . ?
C7 C2 S1 C27 -111.4(5) . . . . ?
C28 C27 S1 C2 88.7(6) . . . . ?
C26 C27 S1 C2 -89.2(6) . . . . ?
C10 C9 S8 C6 119.1(5) . . . . ?
C14 C9 S8 C6 -68.3(6) . . . . ?
C5 C6 S8 C9 -80.6(5) . . . . ?
C7 C6 S8 C9 104.0(5) . . . . ?
C17 C16 S15 C13 45.9(5) . . . . ?
C21 C16 S15 C13 -129.3(5) . . . . ?
C12 C13 S15 C16 -107.6(6) . . . . ?
C14 C13 S15 C16 67.7(6) . . . . ?
C24 C23 S22 C20 102.8(6) . . . . ?
C28 C23 S22 C20 -74.5(6) . . . . ?
C21 C20 S22 C23 118.8(6) . . . . ?
C19 C20 S22 C23 -59.3(5) . . . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.083



# start Validation Reply Form
_vrf_PLAT026_ALERT_3_B           
;
PROBLEM: _Ratio Observed / Unique Reflections (too) Low .. 32% Check.
RESPONSE: The cause of this Alert is related primarily to the weak scattering ability
of this crystal. Additionally a strongly anisometric form of this crystals leads to a decrease in the intense reflections from certain families of planes. The crystals are very thin plates, when they are cut, layers begin to shift in them. This also affected the ratio of significant reflections to the total number. Nevertheless, the obtained data adequately describe the structure of this compound, and the correctness of the structure is also confirmed by a complex of other methods. For this radiation, the maximum possible data are presented,
the possibility of performing experiments at other wavelengths was not available.
We believe that in this case the level B Alert  has completely justified reasons and does not affect the correctness of the establishment of the molecular structure of this compound. 
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GVV_cx3_EtOH
_database_code_depnum_ccdc_archive 'CCDC 1864286'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 O8 S4, C2 H6 O'
_chemical_formula_sum            'C74 H78 O9 S4'
_chemical_formula_weight         1239.60

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8427(7)
_cell_length_b                   14.9332(7)
_cell_length_c                   17.2153(8)
_cell_angle_alpha                68.1920(10)
_cell_angle_beta                 81.1050(10)
_cell_angle_gamma                74.9120(10)
_cell_volume                     3413.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8881
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      27.34
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7115
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
G.M. Sheldrick (1998a). SADABS v.2.01, Bruker.
Siemens Area Detector Absorption Correction Program.
Bruker AXS. Madison. Wisconsin. USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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_reflns_number            70552
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.559
_diffrn_reflns_theta_max         33.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             25920
_reflns_number_gt                12423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'APEX2 v2008.6-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²+0.3707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25920
_refine_ls_number_parameters     778
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.1867
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S15 S 0.88370(4) 0.76047(5) 0.04803(4) 0.04273(14) Uani 1 1 d . . . . .
S22 S 0.94492(4) 0.57639(5) 0.38662(4) 0.04032(14) Uani 1 1 d . . . . .
S1 S 0.56013(4) 0.66647(5) 0.45323(4) 0.04142(14) Uani 1 1 d . . . . .
S8 S 0.50300(4) 0.87878(4) 0.12219(4) 0.04107(14) Uani 1 1 d . . . . .
O14 O 0.70713(11) 0.85655(12) 0.13746(10) 0.0410(4) Uani 1 1 d . . . . .
O28 O 0.74750(12) 0.71357(11) 0.38448(10) 0.0435(4) Uani 1 1 d . . . . .
O62 O 0.91939(14) 0.90923(14) 0.25054(13) 0.0589(5) Uani 1 1 d . . . . .
O21 O 0.90912(10) 0.75055(11) 0.22428(10) 0.0383(3) Uani 1 1 d . . . . .
O70 O 0.67737(16) 0.7770(2) 0.51478(15) 0.0818(7) Uani 1 1 d . . . . .
O54 O 0.62036(15) 1.05016(15) 0.07101(18) 0.0853(8) Uani 1 1 d . . . . .
O7 O 0.49170(11) 0.84710(12) 0.30610(10) 0.0429(4) Uani 1 1 d . . . . .
O46 O 0.44649(18) 0.9830(2) 0.3719(2) 0.1055(10) Uani 1 1 d . . . . .
C58 C 0.8444(3) 1.2722(3) -0.0088(2) 0.0872(12) Uani 1 1 d . . . . .
H58 H 0.8759 1.3235 -0.0306 0.105 Uiso 1 1 calc R U . . .
C59 C 0.8884(3) 1.1823(3) 0.0380(2) 0.0848(11) Uani 1 1 d . . . . .
H59 H 0.9499 1.1719 0.0505 0.102 Uiso 1 1 calc R U . . .
C60 C 0.8436(2) 1.1045(3) 0.0681(2) 0.0686(8) Uani 1 1 d . . . . .
H60 H 0.8758 1.0421 0.0996 0.082 Uiso 1 1 calc R U . . .
C55 C 0.75275(19) 1.1180(2) 0.05219(16) 0.0512(6) Uani 1 1 d . . . . .
C54 C 0.70229(18) 1.03493(19) 0.07950(16) 0.0479(6) Uani 1 1 d . . . . .
C53 C 0.75948(17) 0.93138(18) 0.11528(17) 0.0465(5) Uani 1 1 d . . . . .
H53A H 0.8098 0.9200 0.0745 0.056 Uiso 1 1 calc R U . . .
H53B H 0.7875 0.9254 0.1648 0.056 Uiso 1 1 calc R U . . .
C14 C 0.69123(14) 0.82985(16) 0.07375(13) 0.0344(4) Uani 1 1 d . . . . .
C13 C 0.76353(15) 0.78282(17) 0.02967(14) 0.0374(5) Uani 1 1 d . . . . .
C16 C 0.89824(15) 0.65445(17) 0.14098(14) 0.0382(5) Uani 1 1 d . . . . .
C21 C 0.91181(14) 0.66044(16) 0.21744(14) 0.0348(4) Uani 1 1 d . . . . .
C20 C 0.92659(14) 0.57407(16) 0.28738(14) 0.0361(4) Uani 1 1 d . . . . .
C23 C 0.83868(15) 0.54586(17) 0.44229(13) 0.0360(4) Uani 1 1 d . . . . .
C28 C 0.75383(15) 0.61608(16) 0.43276(13) 0.0354(4) Uani 1 1 d . . . . .
C69 C 0.79791(19) 0.76745(19) 0.40902(18) 0.0525(6) Uani 1 1 d . . . . .
H69A H 0.8062 0.8259 0.3615 0.063 Uiso 1 1 calc R U . . .
H69B H 0.8595 0.7266 0.4243 0.063 Uiso 1 1 calc R U . . .
C70 C 0.74984(18) 0.79859(19) 0.48160(17) 0.0492(6) Uani 1 1 d . . . . .
C71 C 0.7968(2) 0.85398(19) 0.51295(18) 0.0537(6) Uani 1 1 d . . . . .
C76 C 0.8892(3) 0.8582(3) 0.4927(3) 0.0977(14) Uani 1 1 d . . . . .
H76 H 0.9238 0.8288 0.4552 0.117 Uiso 1 1 calc R U . . .
C75 C 0.9312(3) 0.9053(4) 0.5272(4) 0.134(2) Uani 1 1 d . . . . .
H75 H 0.9944 0.9055 0.5150 0.161 Uiso 1 1 calc R U . . .
C74 C 0.8782(4) 0.9527(4) 0.5806(3) 0.1152(17) Uani 1 1 d . . . . .
H74 H 0.9057 0.9860 0.6033 0.138 Uiso 1 1 calc R U . . .
C66 C 1.2288(3) 1.0007(3) 0.1549(2) 0.0776(10) Uani 1 1 d . . . . .
H66 H 1.2810 1.0281 0.1431 0.093 Uiso 1 1 calc R U . . .
C67 C 1.2329(2) 0.9178(3) 0.13883(18) 0.0646(8) Uani 1 1 d . . . . .
H67 H 1.2880 0.8887 0.1154 0.077 Uiso 1 1 calc R U . . .
C68 C 1.15539(19) 0.8755(2) 0.15690(16) 0.0538(6) Uani 1 1 d . . . . .
H68 H 1.1587 0.8191 0.1446 0.065 Uiso 1 1 calc R U . . .
C63 C 1.07332(18) 0.91742(17) 0.19316(14) 0.0429(5) Uani 1 1 d . . . . .
C62 C 0.99038(17) 0.87252(17) 0.21799(14) 0.0394(5) Uani 1 1 d . . . . .
C61 C 0.99629(16) 0.77864(18) 0.20151(17) 0.0444(5) Uani 1 1 d . . . . .
H61A H 1.0129 0.7890 0.1425 0.053 Uiso 1 1 calc R U . . .
H61B H 1.0445 0.7262 0.2337 0.053 Uiso 1 1 calc R U . . .
C24 C 0.84112(16) 0.44714(17) 0.49181(14) 0.0396(5) Uani 1 1 d . . . . .
H24 H 0.8985 0.4021 0.4990 0.048 Uiso 1 1 calc R U . . .
C25 C 0.76097(16) 0.41404(17) 0.53055(14) 0.0399(5) Uani 1 1 d . . . . .
C41 C 0.76163(19) 0.30547(18) 0.58255(17) 0.0507(6) Uani 1 1 d . . . . .
C43 C 0.7135(2) 0.2991(2) 0.66957(19) 0.0741(9) Uani 1 1 d . . . . .
H43A H 0.7483 0.3224 0.6978 0.111 Uiso 1 1 calc R U . . .
H43B H 0.7110 0.2317 0.7018 0.111 Uiso 1 1 calc R U . . .
H43C H 0.6512 0.3393 0.6634 0.111 Uiso 1 1 calc R U . . .
C44 C 0.8611(2) 0.2421(2) 0.5938(2) 0.0718(9) Uani 1 1 d . . . . .
H44A H 0.8955 0.2676 0.6206 0.108 Uiso 1 1 calc R U . . .
H44B H 0.8588 0.1751 0.6279 0.108 Uiso 1 1 calc R U . . .
H44C H 0.8914 0.2439 0.5400 0.108 Uiso 1 1 calc R U . . .
C42 C 0.7062(3) 0.2654(2) 0.5398(3) 0.0819(11) Uani 1 1 d . . . . .
H42A H 0.6439 0.3054 0.5329 0.123 Uiso 1 1 calc R U . . .
H42B H 0.7364 0.2672 0.4859 0.123 Uiso 1 1 calc R U . . .
H42C H 0.7038 0.1984 0.5739 0.123 Uiso 1 1 calc R U . . .
C26 C 0.67666(16) 0.48390(17) 0.51703(14) 0.0399(5) Uani 1 1 d . . . . .
H26 H 0.6216 0.4633 0.5410 0.048 Uiso 1 1 calc R U . . .
C27 C 0.67132(15) 0.58310(16) 0.46928(13) 0.0355(4) Uani 1 1 d . . . . .
C73 C 0.7878(3) 0.9505(3) 0.5993(3) 0.0863(11) Uani 1 1 d . . . . .
H73 H 0.7524 0.9830 0.6344 0.104 Uiso 1 1 calc R U . . .
C72 C 0.7470(2) 0.9004(2) 0.56711(19) 0.0634(8) Uani 1 1 d . . . . .
H72 H 0.6845 0.8977 0.5821 0.076 Uiso 1 1 calc R U . . .
C2 C 0.54333(14) 0.66948(16) 0.35192(14) 0.0366(4) Uani 1 1 d . . . . .
C3 C 0.55390(17) 0.58258(17) 0.33576(15) 0.0420(5) Uani 1 1 d . . . . .
H3 H 0.5685 0.5221 0.3790 0.050 Uiso 1 1 calc R U . . .
C4 C 0.54313(18) 0.58401(18) 0.25690(16) 0.0452(5) Uani 1 1 d . . . . .
C5 C 0.52551(16) 0.67565(17) 0.19297(15) 0.0423(5) Uani 1 1 d . . . . .
H5 H 0.5201 0.6782 0.1390 0.051 Uiso 1 1 calc R U . . .
C6 C 0.51578(15) 0.76296(16) 0.20722(14) 0.0363(4) Uani 1 1 d . . . . .
C9 C 0.59896(15) 0.83971(16) 0.05695(13) 0.0360(4) Uani 1 1 d . . . . .
C17 C 0.90354(17) 0.56154(19) 0.13643(16) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.8951 0.5580 0.0853 0.055 Uiso 1 1 calc R U . . .
C18 C 0.92065(18) 0.47513(19) 0.20447(17) 0.0490(6) Uani 1 1 d . . . . .
C37 C 0.9361(3) 0.3738(2) 0.1959(2) 0.0708(9) Uani 1 1 d . . . . .
C19 C 0.93117(17) 0.48325(17) 0.28053(16) 0.0435(5) Uani 1 1 d . . . . .
H19 H 0.9415 0.4264 0.3278 0.052 Uiso 1 1 calc R U . . .
C12 C 0.74283(16) 0.75495(18) -0.03297(14) 0.0411(5) Uani 1 1 d . . . . .
H12 H 0.7917 0.7244 -0.0618 0.049 Uiso 1 1 calc R U . . .
C11 C 0.65222(17) 0.77090(18) -0.05403(14) 0.0428(5) Uani 1 1 d . . . . .
C33 C 0.6319(2) 0.7402(2) -0.12364(17) 0.0597(7) Uani 1 1 d . . . . .
C34 C 0.5307(4) 0.7556(5) -0.1348(4) 0.0966(11) Uani 0.741(4) 1 d . . P A 1
H34A H 0.5001 0.7226 -0.0824 0.145 Uiso 0.741(4) 1 calc R U P A 1
H34B H 0.5027 0.8251 -0.1532 0.145 Uiso 0.741(4) 1 calc R U P A 1
H34C H 0.5241 0.7289 -0.1759 0.145 Uiso 0.741(4) 1 calc R U P A 1
C36 C 0.6829(4) 0.7915(5) -0.2057(3) 0.0966(11) Uani 0.741(4) 1 d . . P A 1
H36A H 0.7478 0.7806 -0.1970 0.145 Uiso 0.741(4) 1 calc R U P A 1
H36B H 0.6772 0.7651 -0.2473 0.145 Uiso 0.741(4) 1 calc R U P A 1
H36C H 0.6559 0.8612 -0.2245 0.145 Uiso 0.741(4) 1 calc R U P A 1
C35 C 0.6761(4) 0.6242(5) -0.1013(3) 0.0966(11) Uani 0.741(4) 1 d . . P A 1
H35A H 0.7416 0.6111 -0.0936 0.145 Uiso 0.741(4) 1 calc R U P A 1
H35B H 0.6451 0.5878 -0.0507 0.145 Uiso 0.741(4) 1 calc R U P A 1
H35C H 0.6680 0.6043 -0.1463 0.145 Uiso 0.741(4) 1 calc R U P A 1
C36B C 0.5808(12) 0.8572(13) -0.1954(9) 0.0966(11) Uani 0.259(4) 1 d . . P A 2
H36D H 0.6267 0.8969 -0.2169 0.145 Uiso 0.259(4) 1 calc R U P A 2
H36E H 0.5585 0.8482 -0.2409 0.145 Uiso 0.259(4) 1 calc R U P A 2
H36F H 0.5294 0.8899 -0.1673 0.145 Uiso 0.259(4) 1 calc R U P A 2
C34B C 0.5631(12) 0.6742(15) -0.0875(10) 0.0966(11) Uani 0.259(4) 1 d . . P A 2
H34D H 0.5135 0.7033 -0.0555 0.145 Uiso 0.259(4) 1 calc R U P A 2
H34E H 0.5377 0.6669 -0.1323 0.145 Uiso 0.259(4) 1 calc R U P A 2
H34F H 0.5944 0.6105 -0.0519 0.145 Uiso 0.259(4) 1 calc R U P A 2
C35B C 0.7184(12) 0.7111(15) -0.1778(10) 0.0966(11) Uani 0.259(4) 1 d . . P A 2
H35D H 0.7545 0.7610 -0.1955 0.145 Uiso 0.259(4) 1 calc R U P A 2
H35E H 0.7559 0.6489 -0.1457 0.145 Uiso 0.259(4) 1 calc R U P A 2
H35F H 0.6992 0.7053 -0.2261 0.145 Uiso 0.259(4) 1 calc R U P A 2
C10 C 0.58125(16) 0.81331(17) -0.00760(14) 0.0410(5) Uani 1 1 d . . . . .
H10 H 0.5196 0.8245 -0.0201 0.049 Uiso 1 1 calc R U . . .
C57 C 0.7525(3) 1.2889(3) -0.0247(3) 0.0995(14) Uani 1 1 d . . . . .
H57 H 0.7211 1.3520 -0.0557 0.119 Uiso 1 1 calc R U . . .
C56 C 0.7062(3) 1.2118(2) 0.0054(2) 0.0778(10) Uani 1 1 d . . . . .
H56 H 0.6441 1.2230 -0.0058 0.093 Uiso 1 1 calc R U . . .
C7 C 0.51894(14) 0.76106(16) 0.28809(14) 0.0357(4) Uani 1 1 d . . . . .
C45 C 0.56334(17) 0.89570(17) 0.30226(16) 0.0437(5) Uani 1 1 d . . . . .
H45A H 0.5833 0.9277 0.2443 0.052 Uiso 1 1 calc R U . . .
H45B H 0.6168 0.8480 0.3305 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5264(2) 0.9710(2) 0.34374(18) 0.0542(6) Uani 1 1 d . . . . .
C47 C 0.5911(2) 1.02848(18) 0.35081(17) 0.0540(6) Uani 1 1 d . . . . .
C48 C 0.5640(3) 1.0836(2) 0.4038(2) 0.0745(9) Uani 1 1 d . . . . .
H48 H 0.5049 1.0869 0.4316 0.089 Uiso 1 1 calc R U . . .
C49 C 0.6242(3) 1.1332(3) 0.4150(3) 0.0902(12) Uani 1 1 d . . . . .
H49 H 0.6068 1.1671 0.4525 0.108 Uiso 1 1 calc R U . . .
C50 C 0.7091(3) 1.1333(3) 0.3717(3) 0.0926(12) Uani 1 1 d . . . . .
H50 H 0.7481 1.1695 0.3780 0.111 Uiso 1 1 calc R U . . .
C51 C 0.7368(3) 1.0805(3) 0.3192(3) 0.0906(12) Uani 1 1 d . . . . .
H51 H 0.7952 1.0798 0.2902 0.109 Uiso 1 1 calc R U . . .
C52 C 0.6776(2) 1.0276(2) 0.3090(2) 0.0707(9) Uani 1 1 d . . . . .
H52 H 0.6970 0.9912 0.2734 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5486(3) 0.4885(2) 0.2414(2) 0.0680(8) Uani 1 1 d . . . . .
C64 C 1.0692(2) 1.0029(2) 0.2088(2) 0.0681(8) Uani 1 1 d . . . . .
H64 H 1.0145 1.0323 0.2326 0.082 Uiso 1 1 calc R U . . .
C65 C 1.1467(3) 1.0446(3) 0.1890(3) 0.0869(12) Uani 1 1 d . . . . .
H65 H 1.1434 1.1026 0.1988 0.104 Uiso 1 1 calc R U . . .
C30 C 0.6111(12) 0.4934(9) 0.1603(9) 0.1120(17) Uani 0.390(7) 1 d . . P B 1
H30A H 0.5883 0.5544 0.1164 0.168 Uiso 0.390(7) 1 calc R U P B 1
H30B H 0.6741 0.4901 0.1698 0.168 Uiso 0.390(7) 1 calc R U P B 1
H30C H 0.6098 0.4388 0.1441 0.168 Uiso 0.390(7) 1 calc R U P B 1
C31 C 0.4402(11) 0.4928(9) 0.2326(9) 0.1120(17) Uani 0.390(7) 1 d . . P B 1
H31A H 0.4154 0.5522 0.1882 0.168 Uiso 0.390(7) 1 calc R U P B 1
H31B H 0.4363 0.4364 0.2202 0.168 Uiso 0.390(7) 1 calc R U P B 1
H31C H 0.4047 0.4923 0.2843 0.168 Uiso 0.390(7) 1 calc R U P B 1
C32 C 0.5812(13) 0.3959(9) 0.3103(9) 0.1120(17) Uani 0.390(7) 1 d . . P B 1
H32A H 0.5821 0.3406 0.2943 0.168 Uiso 0.390(7) 1 calc R U P B 1
H32B H 0.6432 0.3931 0.3223 0.168 Uiso 0.390(7) 1 calc R U P B 1
H32C H 0.5398 0.3935 0.3594 0.168 Uiso 0.390(7) 1 calc R U P B 1
C30B C 0.5557(8) 0.4974(6) 0.1525(6) 0.1120(17) Uani 0.610(7) 1 d . . P B 2
H30D H 0.5588 0.4341 0.1489 0.168 Uiso 0.610(7) 1 calc R U P B 2
H30E H 0.5018 0.5438 0.1256 0.168 Uiso 0.610(7) 1 calc R U P B 2
H30F H 0.6111 0.5202 0.1251 0.168 Uiso 0.610(7) 1 calc R U P B 2
C31B C 0.4643(7) 0.4440(6) 0.2866(6) 0.1120(17) Uani 0.610(7) 1 d . . P B 2
H31D H 0.4595 0.4381 0.3445 0.168 Uiso 0.610(7) 1 calc R U P B 2
H31E H 0.4083 0.4863 0.2608 0.168 Uiso 0.610(7) 1 calc R U P B 2
H31F H 0.4725 0.3798 0.2828 0.168 Uiso 0.610(7) 1 calc R U P B 2
C32B C 0.6325(8) 0.4098(6) 0.2875(6) 0.1120(17) Uani 0.610(7) 1 d . . P B 2
H32D H 0.6268 0.4049 0.3452 0.168 Uiso 0.610(7) 1 calc R U P B 2
H32E H 0.6327 0.3469 0.2845 0.168 Uiso 0.610(7) 1 calc R U P B 2
H32F H 0.6898 0.4291 0.2614 0.168 Uiso 0.610(7) 1 calc R U P B 2
C38 C 0.8822(10) 0.3073(9) 0.2686(11) 0.1244(17) Uani 0.433(6) 1 d . . P C 1
H38A H 0.9002 0.3035 0.3211 0.187 Uiso 0.433(6) 1 calc R U P C 1
H38B H 0.8162 0.3346 0.2645 0.187 Uiso 0.433(6) 1 calc R U P C 1
H38C H 0.8964 0.2422 0.2654 0.187 Uiso 0.433(6) 1 calc R U P C 1
C39 C 1.0446(9) 0.3262(8) 0.2107(10) 0.1244(17) Uani 0.433(6) 1 d . . P C 1
H39A H 1.0587 0.3284 0.2624 0.187 Uiso 0.433(6) 1 calc R U P C 1
H39B H 1.0586 0.2588 0.2132 0.187 Uiso 0.433(6) 1 calc R U P C 1
H39C H 1.0817 0.3630 0.1652 0.187 Uiso 0.433(6) 1 calc R U P C 1
C40 C 0.9045(10) 0.3755(8) 0.1185(9) 0.1244(17) Uani 0.433(6) 1 d . . P C 1
H40A H 0.9168 0.3092 0.1183 0.187 Uiso 0.433(6) 1 calc R U P C 1
H40B H 0.8386 0.4037 0.1158 0.187 Uiso 0.433(6) 1 calc R U P C 1
H40C H 0.9375 0.4146 0.0709 0.187 Uiso 0.433(6) 1 calc R U P C 1
C38B C 0.9326(8) 0.2905(7) 0.2747(8) 0.1244(17) Uani 0.567(6) 1 d . . P C 2
H38D H 0.8791 0.3078 0.3096 0.187 Uiso 0.567(6) 1 calc R U P C 2
H38E H 0.9281 0.2339 0.2628 0.187 Uiso 0.567(6) 1 calc R U P C 2
H38F H 0.9885 0.2751 0.3031 0.187 Uiso 0.567(6) 1 calc R U P C 2
C39B C 1.0140(7) 0.3572(6) 0.1373(8) 0.1244(17) Uani 0.567(6) 1 d . . P C 2
H39D H 1.0109 0.4152 0.0878 0.187 Uiso 0.567(6) 1 calc R U P C 2
H39E H 1.0716 0.3433 0.1627 0.187 Uiso 0.567(6) 1 calc R U P C 2
H39F H 1.0113 0.3021 0.1225 0.187 Uiso 0.567(6) 1 calc R U P C 2
C40B C 0.8449(7) 0.3740(6) 0.1558(7) 0.1244(17) Uani 0.567(6) 1 d . . P C 2
H40D H 0.7905 0.3848 0.1922 0.187 Uiso 0.567(6) 1 calc R U P C 2
H40E H 0.8378 0.4258 0.1020 0.187 Uiso 0.567(6) 1 calc R U P C 2
H40F H 0.8520 0.3114 0.1491 0.187 Uiso 0.567(6) 1 calc R U P C 2
C1S C 0.8179(3) 0.5030(3) 0.7314(3) 0.0992(13) Uani 1 1 d D . . . .
H11S H 0.8795 0.5061 0.7411 0.119 Uiso 0.533(6) 1 calc R U P D 1
H12S H 0.7763 0.5287 0.7713 0.119 Uiso 0.533(6) 1 calc R U P D 1
H13S H 0.7613 0.4785 0.7402 0.119 Uiso 0.467(6) 1 calc R U P D 2
H14S H 0.8650 0.4571 0.7107 0.119 Uiso 0.467(6) 1 calc R U P D 2
C2S C 0.7999(4) 0.5854(3) 0.6564(3) 0.1150(16) Uani 1 1 d D . . . .
H21S H 0.8082 0.6431 0.6642 0.173 Uiso 0.533(6) 1 calc R U P D 1
H22S H 0.8424 0.5729 0.6117 0.173 Uiso 0.533(6) 1 calc R U P D 1
H23S H 0.7368 0.5960 0.6427 0.173 Uiso 0.533(6) 1 calc R U P D 1
H24S H 0.7845 0.5647 0.6146 0.173 Uiso 0.467(6) 1 calc R U P D 2
H25S H 0.7485 0.6347 0.6671 0.173 Uiso 0.467(6) 1 calc R U P D 2
H26S H 0.8545 0.6127 0.6369 0.173 Uiso 0.467(6) 1 calc R U P D 2
O1B O 0.8426 0.4721 0.8140 0.233(7) Uani 0.467(6) 1 d . . P D 2
H1B H 0.8464 0.4123 0.8362 0.349 Uiso 0.467(6) 1 calc R U P D 2
O1A O 0.8215 0.4139 0.7666 0.233(7) Uani 0.533(6) 1 d . . P D 1
H1A H 0.7924 0.3953 0.7409 0.349 Uiso 0.533(6) 1 calc R U P D 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
S15 C16 1.778(2) . ?
S15 C13 1.783(2) . ?
S22 C20 1.785(2) . ?
S22 C23 1.788(2) . ?
S1 C27 1.779(2) . ?
S1 C2 1.782(2) . ?
S8 C9 1.786(2) . ?
S8 C6 1.790(2) . ?
O14 C14 1.368(3) . ?
O14 C53 1.429(3) . ?
O28 C28 1.369(3) . ?
O28 C69 1.432(3) . ?
O62 C62 1.212(3) . ?
O21 C21 1.384(2) . ?
O21 C61 1.417(3) . ?
O70 C70 1.201(3) . ?
O54 C54 1.199(3) . ?
O7 C7 1.377(3) . ?
O7 C45 1.416(3) . ?
O46 C46 1.204(3) . ?
C58 C59 1.334(6) . ?
C58 C57 1.374(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.381(4) . ?
C59 H59 0.9300 . ?
C60 C55 1.366(4) . ?
C60 H60 0.9300 . ?
C55 C56 1.385(4) . ?
C55 C54 1.504(3) . ?
C54 C53 1.504(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C14 C9 1.402(3) . ?
C14 C13 1.405(3) . ?
C13 C12 1.390(3) . ?
C16 C17 1.400(3) . ?
C16 C21 1.400(3) . ?
C21 C20 1.394(3) . ?
C20 C19 1.388(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.400(3) . ?
C28 C27 1.408(3) . ?
C69 C70 1.507(4) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.487(4) . ?
C71 C76 1.373(4) . ?
C71 C72 1.377(4) . ?
C76 C75 1.375(5) . ?
C76 H76 0.9300 . ?
C75 C74 1.391(6) . ?
C75 H75 0.9300 . ?
C74 C73 1.336(6) . ?
C74 H74 0.9300 . ?
C66 C67 1.350(5) . ?
C66 C65 1.381(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.393(4) . ?
C67 H67 0.9300 . ?
C68 C63 1.387(4) . ?
C68 H68 0.9300 . ?
C63 C64 1.384(4) . ?
C63 C62 1.484(3) . ?
C62 C61 1.509(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 C41 1.532(3) . ?
C41 C44 1.529(4) . ?
C41 C42 1.531(4) . ?
C41 C43 1.537(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9300 . ?
C73 C72 1.372(4) . ?
C73 H73 0.9300 . ?
C72 H72 0.9300 . ?
C2 C3 1.391(3) . ?
C2 C7 1.399(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C29 1.526(4) . ?
C5 C6 1.382(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(3) . ?
C9 C10 1.389(3) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(4) . ?
C18 C37 1.528(4) . ?
C37 C39B 1.447(9) . ?
C37 C38B 1.466(12) . ?
C37 C40 1.469(14) . ?
C37 C38 1.541(15) . ?
C37 C39 1.600(14) . ?
C37 C40B 1.612(11) . ?
C19 H19 0.9300 . ?
C12 C11 1.385(3) . ?
C12 H12 0.9300 . ?
C11 C10 1.385(3) . ?
C11 C33 1.526(3) . ?
C33 C34 1.491(6) . ?
C33 C34B 1.507(17) . ?
C33 C36 1.524(6) . ?
C33 C35B 1.532(17) . ?
C33 C35 1.603(7) . ?
C33 C36B 1.776(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C10 H10 0.9300 . ?
C57 C56 1.387(5) . ?
C57 H57 0.9300 . ?
C56 H56 0.9300 . ?
C45 C46 1.493(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.489(4) . ?
C47 C52 1.371(4) . ?
C47 C48 1.394(4) . ?
C48 C49 1.374(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.360(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.362(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.393(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C29 C32 1.471(15) . ?
C29 C30B 1.476(9) . ?
C29 C30 1.542(15) . ?
C29 C31B 1.536(9) . ?
C29 C32B 1.553(10) . ?
C29 C31 1.622(15) . ?
C64 C65 1.387(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C1S O1A 1.230(4) . ?
C1S O1B 1.397(5) . ?
C1S C2S 1.417(5) . ?
C1S H11S 0.9700 . ?
C1S H12S 0.9700 . ?
C1S H13S 0.9700 . ?
C1S H14S 0.9700 . ?
C2S H21S 0.9600 . ?
C2S H22S 0.9600 . ?
C2S H23S 0.9600 . ?
C2S H24S 0.9600 . ?
C2S H25S 0.9600 . ?
C2S H26S 0.9600 . ?
O1B H1B 0.8200 . ?
O1A H1A 0.8200 . ?

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
C16 S15 C13 103.37(10) . . ?
C20 S22 C23 98.88(10) . . ?
C27 S1 C2 98.96(10) . . ?
C9 S8 C6 96.12(10) . . ?
C14 O14 C53 116.62(17) . . ?
C28 O28 C69 117.07(19) . . ?
C21 O21 C61 112.93(16) . . ?
C7 O7 C45 116.44(17) . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.7(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 121.0(3) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C55 C56 118.4(3) . . ?
C60 C55 C54 123.1(3) . . ?
C56 C55 C54 118.4(3) . . ?
O54 C54 C55 121.5(2) . . ?
O54 C54 C53 121.2(2) . . ?
C55 C54 C53 117.3(2) . . ?
O14 C53 C54 113.90(19) . . ?
O14 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
O14 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
O14 C14 C9 119.35(19) . . ?
O14 C14 C13 122.60(19) . . ?
C9 C14 C13 117.7(2) . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 S15 117.49(17) . . ?
C14 C13 S15 122.45(17) . . ?
C17 C16 C21 119.0(2) . . ?
C17 C16 S15 119.26(18) . . ?
C21 C16 S15 121.56(17) . . ?
O21 C21 C20 120.20(19) . . ?
O21 C21 C16 120.9(2) . . ?
C20 C21 C16 118.90(19) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 S22 118.30(18) . . ?
C21 C20 S22 121.20(16) . . ?
C24 C23 C28 120.19(19) . . ?
C24 C23 S22 117.72(17) . . ?
C28 C23 S22 121.94(17) . . ?
O28 C28 C23 122.52(19) . . ?
O28 C28 C27 119.05(19) . . ?
C23 C28 C27 118.3(2) . . ?
O28 C69 C70 113.3(2) . . ?
O28 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
O28 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
O70 C70 C71 120.9(2) . . ?
O70 C70 C69 121.3(2) . . ?
C71 C70 C69 117.8(2) . . ?
C76 C71 C72 118.1(3) . . ?
C76 C71 C70 122.9(3) . . ?
C72 C71 C70 118.9(3) . . ?
C75 C76 C71 120.9(3) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C76 C75 C74 119.3(4) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C73 C74 C75 120.0(4) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C67 C66 C65 119.7(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.7(3) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C63 C68 C67 120.1(3) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C64 C63 C68 119.0(2) . . ?
C64 C63 C62 118.6(3) . . ?
C68 C63 C62 122.4(2) . . ?
O62 C62 C63 121.8(2) . . ?
O62 C62 C61 120.1(2) . . ?
C63 C62 C61 118.0(2) . . ?
O21 C61 C62 109.90(19) . . ?
O21 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O21 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 116.8(2) . . ?
C24 C25 C41 123.1(2) . . ?
C26 C25 C41 120.0(2) . . ?
C44 C41 C42 109.8(3) . . ?
C44 C41 C25 111.8(2) . . ?
C42 C41 C25 109.4(2) . . ?
C44 C41 C43 108.6(2) . . ?
C42 C41 C43 108.4(3) . . ?
C25 C41 C43 108.8(2) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C26 C25 122.8(2) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 S1 119.60(16) . . ?
C28 C27 S1 120.78(17) . . ?
C74 C73 C72 120.4(3) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C72 C71 121.2(3) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 S1 121.04(17) . . ?
C7 C2 S1 119.05(17) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C29 120.9(2) . . ?
C5 C4 C29 121.5(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.9(2) . . ?
C5 C6 S8 120.83(17) . . ?
C7 C6 S8 119.24(17) . . ?
C10 C9 C14 120.3(2) . . ?
C10 C9 S8 119.02(17) . . ?
C14 C9 S8 120.57(17) . . ?
C18 C17 C16 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 117.2(2) . . ?
C17 C18 C37 121.8(2) . . ?
C19 C18 C37 120.9(3) . . ?
C39B C37 C38B 115.0(6) . . ?
C39B C37 C18 112.3(4) . . ?
C38B C37 C18 115.8(4) . . ?
C40 C37 C18 115.0(5) . . ?
C40 C37 C38 105.9(8) . . ?
C18 C37 C38 110.0(5) . . ?
C40 C37 C39 115.4(7) . . ?
C18 C37 C39 104.2(4) . . ?
C38 C37 C39 106.0(8) . . ?
C39B C37 C40B 105.7(6) . . ?
C38B C37 C40B 99.5(6) . . ?
C18 C37 C40B 106.9(4) . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C11 C12 C13 122.5(2) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C33 121.2(2) . . ?
C10 C11 C33 121.9(2) . . ?
C34 C33 C36 111.0(4) . . ?
C34B C33 C35B 120.3(10) . . ?
C34 C33 C11 114.8(3) . . ?
C34B C33 C11 107.9(6) . . ?
C36 C33 C11 109.8(3) . . ?
C35B C33 C11 114.5(6) . . ?
C34 C33 C35 106.8(4) . . ?
C36 C33 C35 105.8(4) . . ?
C11 C33 C35 108.1(3) . . ?
C34B C33 C36B 112.1(9) . . ?
C35B C33 C36B 99.6(9) . . ?
C11 C33 C36B 100.5(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C55 C56 C57 119.8(4) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
O7 C7 C6 120.5(2) . . ?
O7 C7 C2 120.6(2) . . ?
C6 C7 C2 118.7(2) . . ?
O7 C45 C46 108.8(2) . . ?
O7 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O7 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O46 C46 C47 121.4(2) . . ?
O46 C46 C45 120.1(3) . . ?
C47 C46 C45 118.4(2) . . ?
C52 C47 C48 118.3(3) . . ?
C52 C47 C46 122.8(2) . . ?
C48 C47 C46 118.9(3) . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 119.8(4) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.8(3) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C32 C29 C4 116.2(5) . . ?
C30B C29 C4 115.3(4) . . ?
C32 C29 C30 111.2(8) . . ?
C4 C29 C30 106.7(5) . . ?
C30B C29 C31B 109.3(5) . . ?
C4 C29 C31B 110.1(3) . . ?
C30B C29 C32B 110.6(5) . . ?
C4 C29 C32B 108.0(3) . . ?
C31B C29 C32B 102.9(5) . . ?
C32 C29 C31 106.1(7) . . ?
C4 C29 C31 102.9(4) . . ?
C30 C29 C31 113.7(7) . . ?
C63 C64 C65 119.9(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.6(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O1A C1S C2S 145.9(5) . . ?
O1B C1S C2S 144.5(4) . . ?
O1A C1S H11S 100.4 . . ?
C2S C1S H11S 100.4 . . ?
O1A C1S H12S 100.4 . . ?
C2S C1S H12S 100.4 . . ?
H11S C1S H12S 104.3 . . ?
O1B C1S H13S 100.8 . . ?
C2S C1S H13S 100.8 . . ?
O1B C1S H14S 100.8 . . ?
C2S C1S H14S 100.8 . . ?
H13S C1S H14S 104.4 . . ?
C1S C2S H21S 109.5 . . ?
C1S C2S H22S 109.5 . . ?
H21S C2S H22S 109.5 . . ?
C1S C2S H23S 109.5 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
C1S C2S H24S 109.5 . . ?
C1S C2S H25S 109.5 . . ?
H24S C2S H25S 109.5 . . ?
C1S C2S H26S 109.5 . . ?
H24S C2S H26S 109.5 . . ?
H25S C2S H26S 109.5 . . ?
C1S O1B H1B 109.5 . . ?
C1S O1A H1A 109.5 . . ?

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
C57 C58 C59 C60 2.5(6) . . . . ?
C58 C59 C60 C55 -1.3(6) . . . . ?
C59 C60 C55 C56 -0.3(5) . . . . ?
C59 C60 C55 C54 176.6(3) . . . . ?
C60 C55 C54 O54 173.5(3) . . . . ?
C56 C55 C54 O54 -9.6(4) . . . . ?
C60 C55 C54 C53 -8.5(4) . . . . ?
C56 C55 C54 C53 168.4(3) . . . . ?
C14 O14 C53 C54 81.3(3) . . . . ?
O54 C54 C53 O14 -0.3(4) . . . . ?
C55 C54 C53 O14 -178.3(2) . . . . ?
C53 O14 C14 C9 -121.4(2) . . . . ?
C53 O14 C14 C13 65.6(3) . . . . ?
O14 C14 C13 C12 178.2(2) . . . . ?
C9 C14 C13 C12 5.1(3) . . . . ?
O14 C14 C13 S15 -4.1(3) . . . . ?
C9 C14 C13 S15 -177.21(16) . . . . ?
C16 S15 C13 C12 -103.30(19) . . . . ?
C16 S15 C13 C14 78.9(2) . . . . ?
C13 S15 C16 C17 75.6(2) . . . . ?
C13 S15 C16 C21 -109.41(19) . . . . ?
C61 O21 C21 C20 95.5(2) . . . . ?
C61 O21 C21 C16 -85.6(2) . . . . ?
C17 C16 C21 O21 178.64(19) . . . . ?
S15 C16 C21 O21 3.7(3) . . . . ?
C17 C16 C21 C20 -2.4(3) . . . . ?
S15 C16 C21 C20 -177.41(15) . . . . ?
O21 C21 C20 C19 -178.74(19) . . . . ?
C16 C21 C20 C19 2.3(3) . . . . ?
O21 C21 C20 S22 -1.4(3) . . . . ?
C16 C21 C20 S22 179.69(16) . . . . ?
C23 S22 C20 C19 -70.95(19) . . . . ?
C23 S22 C20 C21 111.62(18) . . . . ?
C20 S22 C23 C24 96.67(18) . . . . ?
C20 S22 C23 C28 -78.89(19) . . . . ?
C69 O28 C28 C23 -62.1(3) . . . . ?
C69 O28 C28 C27 122.8(2) . . . . ?
C24 C23 C28 O28 -179.52(19) . . . . ?
S22 C23 C28 O28 -4.1(3) . . . . ?
C24 C23 C28 C27 -4.4(3) . . . . ?
S22 C23 C28 C27 171.01(16) . . . . ?
C28 O28 C69 C70 -78.3(3) . . . . ?
O28 C69 C70 O70 1.4(4) . . . . ?
O28 C69 C70 C71 179.2(2) . . . . ?
O70 C70 C71 C76 162.5(4) . . . . ?
C69 C70 C71 C76 -15.3(5) . . . . ?
O70 C70 C71 C72 -15.1(4) . . . . ?
C69 C70 C71 C72 167.1(3) . . . . ?
C72 C71 C76 C75 1.6(7) . . . . ?
C70 C71 C76 C75 -176.0(4) . . . . ?
C71 C76 C75 C74 -2.7(9) . . . . ?
C76 C75 C74 C73 1.4(9) . . . . ?
C65 C66 C67 C68 -0.5(5) . . . . ?
C66 C67 C68 C63 -1.1(4) . . . . ?
C67 C68 C63 C64 1.7(4) . . . . ?
C67 C68 C63 C62 -176.6(2) . . . . ?
C64 C63 C62 O62 0.8(4) . . . . ?
C68 C63 C62 O62 179.1(2) . . . . ?
C64 C63 C62 C61 -179.2(2) . . . . ?
C68 C63 C62 C61 -0.9(3) . . . . ?
C21 O21 C61 C62 -174.87(19) . . . . ?
O62 C62 C61 O21 3.7(3) . . . . ?
C63 C62 C61 O21 -176.28(19) . . . . ?
C28 C23 C24 C25 2.4(3) . . . . ?
S22 C23 C24 C25 -173.29(18) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C23 C24 C25 C41 177.7(2) . . . . ?
C24 C25 C41 C44 6.2(4) . . . . ?
C26 C25 C41 C44 -177.0(2) . . . . ?
C24 C25 C41 C42 -115.7(3) . . . . ?
C26 C25 C41 C42 61.1(3) . . . . ?
C24 C25 C41 C43 126.1(3) . . . . ?
C26 C25 C41 C43 -57.1(3) . . . . ?
C24 C25 C26 C27 -1.8(3) . . . . ?
C41 C25 C26 C27 -178.9(2) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C25 C26 C27 S1 178.42(18) . . . . ?
O28 C28 C27 C26 178.70(19) . . . . ?
C23 C28 C27 C26 3.4(3) . . . . ?
O28 C28 C27 S1 0.0(3) . . . . ?
C23 C28 C27 S1 -175.27(16) . . . . ?
C2 S1 C27 C26 -98.44(19) . . . . ?
C2 S1 C27 C28 80.27(19) . . . . ?
C75 C74 C73 C72 0.9(8) . . . . ?
C74 C73 C72 C71 -2.0(6) . . . . ?
C76 C71 C72 C73 0.7(5) . . . . ?
C70 C71 C72 C73 178.5(3) . . . . ?
C27 S1 C2 C3 51.0(2) . . . . ?
C27 S1 C2 C7 -129.17(17) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
S1 C2 C3 C4 -178.50(19) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C2 C3 C4 C29 -175.9(2) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C29 C4 C5 C6 176.7(3) . . . . ?
C4 C5 C6 C7 -3.2(3) . . . . ?
C4 C5 C6 S8 174.68(18) . . . . ?
C9 S8 C6 C5 -48.7(2) . . . . ?
C9 S8 C6 C7 129.16(18) . . . . ?
O14 C14 C9 C10 179.81(19) . . . . ?
C13 C14 C9 C10 -6.8(3) . . . . ?
O14 C14 C9 S8 -4.2(3) . . . . ?
C13 C14 C9 S8 169.16(16) . . . . ?
C6 S8 C9 C10 99.58(19) . . . . ?
C6 S8 C9 C14 -76.47(19) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
S15 C16 C17 C18 175.79(19) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C16 C17 C18 C37 -173.6(3) . . . . ?
C17 C18 C37 C39B 58.3(7) . . . . ?
C19 C18 C37 C39B -116.3(6) . . . . ?
C17 C18 C37 C38B -166.8(6) . . . . ?
C19 C18 C37 C38B 18.6(6) . . . . ?
C17 C18 C37 C40 -17.3(7) . . . . ?
C19 C18 C37 C40 168.1(7) . . . . ?
C17 C18 C37 C38 -136.8(7) . . . . ?
C19 C18 C37 C38 48.7(8) . . . . ?
C17 C18 C37 C39 110.0(6) . . . . ?
C19 C18 C37 C39 -64.6(6) . . . . ?
C17 C18 C37 C40B -57.1(5) . . . . ?
C19 C18 C37 C40B 128.3(5) . . . . ?
C21 C20 C19 C18 -0.4(3) . . . . ?
S22 C20 C19 C18 -177.87(19) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C37 C18 C19 C20 173.5(2) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
S15 C13 C12 C11 -178.39(19) . . . . ?
C13 C12 C11 C10 -2.2(4) . . . . ?
C13 C12 C11 C33 179.5(2) . . . . ?
C12 C11 C33 C34 175.8(4) . . . . ?
C10 C11 C33 C34 -2.4(5) . . . . ?
C12 C11 C33 C34B 125.2(9) . . . . ?
C10 C11 C33 C34B -53.0(9) . . . . ?
C12 C11 C33 C36 -58.4(4) . . . . ?
C10 C11 C33 C36 123.5(4) . . . . ?
C12 C11 C33 C35B -11.7(9) . . . . ?
C10 C11 C33 C35B 170.1(9) . . . . ?
C12 C11 C33 C35 56.6(4) . . . . ?
C10 C11 C33 C35 -121.6(3) . . . . ?
C12 C11 C33 C36B -117.4(6) . . . . ?
C10 C11 C33 C36B 64.4(6) . . . . ?
C12 C11 C10 C9 0.4(3) . . . . ?
C33 C11 C10 C9 178.7(2) . . . . ?
C14 C9 C10 C11 4.2(3) . . . . ?
S8 C9 C10 C11 -171.88(18) . . . . ?
C59 C58 C57 C56 -2.1(7) . . . . ?
C60 C55 C56 C57 0.6(5) . . . . ?
C54 C55 C56 C57 -176.4(3) . . . . ?
C58 C57 C56 C55 0.6(6) . . . . ?
C45 O7 C7 C6 -93.7(2) . . . . ?
C45 O7 C7 C2 91.3(2) . . . . ?
C5 C6 C7 O7 -167.42(19) . . . . ?
S8 C6 C7 O7 14.7(3) . . . . ?
C5 C6 C7 C2 7.7(3) . . . . ?
S8 C6 C7 C2 -170.22(16) . . . . ?
C3 C2 C7 O7 168.16(19) . . . . ?
S1 C2 C7 O7 -11.7(3) . . . . ?
C3 C2 C7 C6 -6.9(3) . . . . ?
S1 C2 C7 C6 173.19(16) . . . . ?
C7 O7 C45 C46 -165.8(2) . . . . ?
O7 C45 C46 O46 -1.5(4) . . . . ?
O7 C45 C46 C47 177.2(2) . . . . ?
O46 C46 C47 C52 -169.9(3) . . . . ?
C45 C46 C47 C52 11.3(4) . . . . ?
O46 C46 C47 C48 11.8(5) . . . . ?
C45 C46 C47 C48 -167.0(3) . . . . ?
C52 C47 C48 C49 -1.8(5) . . . . ?
C46 C47 C48 C49 176.6(3) . . . . ?
C47 C48 C49 C50 3.2(6) . . . . ?
C48 C49 C50 C51 -2.8(7) . . . . ?
C49 C50 C51 C52 0.9(7) . . . . ?
C48 C47 C52 C51 0.0(5) . . . . ?
C46 C47 C52 C51 -178.3(3) . . . . ?
C50 C51 C52 C47 0.5(6) . . . . ?
C3 C4 C29 C32 -10.0(9) . . . . ?
C5 C4 C29 C32 171.2(8) . . . . ?
C3 C4 C29 C30B -167.8(6) . . . . ?
C5 C4 C29 C30B 13.4(7) . . . . ?
C3 C4 C29 C30 -134.6(7) . . . . ?
C5 C4 C29 C30 46.6(8) . . . . ?
C3 C4 C29 C31B 68.0(5) . . . . ?
C5 C4 C29 C31B -110.8(5) . . . . ?
C3 C4 C29 C32B -43.6(5) . . . . ?
C5 C4 C29 C32B 137.6(5) . . . . ?
C3 C4 C29 C31 105.5(6) . . . . ?
C5 C4 C29 C31 -73.3(6) . . . . ?
C68 C63 C64 C65 -0.6(4) . . . . ?
C62 C63 C64 C65 177.8(3) . . . . ?
C67 C66 C65 C64 1.6(6) . . . . ?
C63 C64 C65 C66 -1.1(6) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.066


# start Validation Reply Form
_vrf_PLAT415_ALERT_2_A           
;
PROBLEM: _ Short Inter D-H..H-X   H1A ..H43A  1.81 Ang. Check .
RESPONSE: H1A hydrogen belong to solvate ethanol molecule which is disordered in the unit cell with relative occupancies 0.47:0.53. Actual position of this hydrogen can not be defined. 
;
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: _D-H Without Acceptor       O1A      --H1A            Please Check.
RESPONSE: H1A hydrogen belong to solvate ethanol molecule which is disordered in the unit cell with relative occupancies 0.47:0.53. Actual position of this hydrogen can not be defined. 
;
_vrf_PLAT910_ALERT_3_B           
;
PROBLEM: _ Missing # of FCF Reflection(s) Below Theta(Min).  13 Note.
RESPONSE: This ALERT is due to the removal with an OMIT instruction 
of a small part of the bad reflections, whose intensities are more 
than 10 times distorted by beamstop and are systematic errors. 
If these reflections are not removed, then another ALERT A appears, 
indicating a presence of reflections 'measured' behind the beam stop.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_GVV_cx3_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1864287'
loop_
_audit_author_name
_audit_author_address
'Aidar Gubaidullin'
;Arbuzov Institute of Organic and Physical Chemistry of RAS
Russia
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 O8 S4, C2 H3 N'
_chemical_formula_sum            'C74 H75 N O8 S4'
_chemical_formula_weight         1234.59

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8320(13)
_cell_length_b                   14.9045(14)
_cell_length_c                   17.2172(14)
_cell_angle_alpha                68.262(4)
_cell_angle_beta                 81.191(4)
_cell_angle_gamma                74.940(4)
_cell_volume                     3407.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6652
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
G.M. Sheldrick (1998a). SADABS v.2.01, Bruker.
Siemens Area Detector Absorption Correction Program.
Bruker AXS. Madison. Wisconsin. USA
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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_reflns_number            58737
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         28.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             16070
_reflns_number_gt                6675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'APEX2 v2008.6-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1456P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16070
_refine_ls_number_parameters     790
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2788
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C2 C 0.5436(3) 0.6702(3) 0.3513(2) 0.0388(9) Uani 1 1 d . . . . .
C3 C 0.5539(3) 0.5830(3) 0.3359(3) 0.0473(10) Uani 1 1 d . . . . .
H3 H 0.5684 0.5226 0.3793 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5429(3) 0.5844(3) 0.2569(3) 0.0479(11) Uani 1 1 d . . . . .
C5 C 0.5258(3) 0.6748(3) 0.1936(3) 0.0465(10) Uani 1 1 d . . . . .
H5 H 0.5210 0.6771 0.1396 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5154(3) 0.7628(3) 0.2075(2) 0.0409(10) Uani 1 1 d . . . . .
C7 C 0.5194(3) 0.7611(3) 0.2886(2) 0.0400(9) Uani 1 1 d . . . . .
C9 C 0.5994(3) 0.8399(3) 0.0571(2) 0.0418(10) Uani 1 1 d . . . . .
C10 C 0.5817(3) 0.8137(3) -0.0078(3) 0.0469(10) Uani 1 1 d . . . . .
H10 H 0.5201 0.8255 -0.0207 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6528(3) 0.7706(3) -0.0539(3) 0.0485(11) Uani 1 1 d . . . . .
C12 C 0.7430(3) 0.7548(3) -0.0329(2) 0.0440(10) Uani 1 1 d . . . . .
H12 H 0.7917 0.7241 -0.0618 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7642(3) 0.7828(3) 0.0293(2) 0.0423(10) Uani 1 1 d . . . . .
C14 C 0.6922(3) 0.8289(3) 0.0741(2) 0.0393(9) Uani 1 1 d . . . . .
C16 C 0.8984(3) 0.6543(3) 0.1413(2) 0.0401(9) Uani 1 1 d . . . . .
C17 C 0.9034(3) 0.5622(3) 0.1364(3) 0.0485(11) Uani 1 1 d . . . . .
H17 H 0.8947 0.5588 0.0853 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9209(3) 0.4753(4) 0.2044(3) 0.0547(12) Uani 1 1 d . . . . .
C19 C 0.9312(3) 0.4841(3) 0.2798(3) 0.0499(11) Uani 1 1 d . . . . .
H19 H 0.9415 0.4270 0.3268 0.060 Uiso 1 1 calc R U . . .
C20 C 0.9269(3) 0.5739(3) 0.2883(3) 0.0403(10) Uani 1 1 d . . . . .
C21 C 0.9116(3) 0.6608(3) 0.2173(3) 0.0395(9) Uani 1 1 d . . . . .
C23 C 0.8390(3) 0.5464(3) 0.4420(2) 0.0403(9) Uani 1 1 d . . . . .
C24 C 0.8415(3) 0.4473(3) 0.4919(2) 0.0434(10) Uani 1 1 d . . . . .
H24 H 0.8990 0.4024 0.4993 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7615(3) 0.4138(3) 0.5305(2) 0.0426(10) Uani 1 1 d . . . . .
C26 C 0.6770(3) 0.4834(3) 0.5171(2) 0.0449(10) Uani 1 1 d . . . . .
H26 H 0.6220 0.4627 0.5409 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6717(3) 0.5828(3) 0.4693(2) 0.0393(9) Uani 1 1 d . . . . .
C28 C 0.7541(3) 0.6159(3) 0.4324(2) 0.0380(9) Uani 1 1 d . . . . .
C29 C 0.5488(4) 0.4887(4) 0.2415(3) 0.0699(15) Uani 1 1 d . . . . .
C30A C 0.6302(11) 0.4084(9) 0.2873(8) 0.115(3) Uani 0.641(9) 1 d . . P A 1
H30A H 0.6247 0.4033 0.3450 0.172 Uiso 0.641(9) 1 calc R U P A 1
H30B H 0.6282 0.3460 0.2840 0.172 Uiso 0.641(9) 1 calc R U P A 1
H30C H 0.6884 0.4256 0.2616 0.172 Uiso 0.641(9) 1 calc R U P A 1
C31A C 0.5564(11) 0.4976(9) 0.1510(8) 0.115(3) Uani 0.641(9) 1 d . . P A 1
H31A H 0.5597 0.4341 0.1474 0.172 Uiso 0.641(9) 1 calc R U P A 1
H31B H 0.5024 0.5439 0.1240 0.172 Uiso 0.641(9) 1 calc R U P A 1
H31C H 0.6118 0.5206 0.1237 0.172 Uiso 0.641(9) 1 calc R U P A 1
C32A C 0.4596(9) 0.4489(8) 0.2824(8) 0.115(3) Uani 0.641(9) 1 d . . P A 1
H32A H 0.4524 0.4422 0.3406 0.172 Uiso 0.641(9) 1 calc R U P A 1
H32B H 0.4059 0.4944 0.2545 0.172 Uiso 0.641(9) 1 calc R U P A 1
H32C H 0.4654 0.3855 0.2776 0.172 Uiso 0.641(9) 1 calc R U P A 1
C30B C 0.578(2) 0.3955(16) 0.3112(15) 0.115(3) Uani 0.359(9) 1 d . . P A 2
H30D H 0.5789 0.3405 0.2944 0.172 Uiso 0.359(9) 1 calc R U P A 2
H30E H 0.6388 0.3912 0.3259 0.172 Uiso 0.359(9) 1 calc R U P A 2
H30F H 0.5339 0.3940 0.3587 0.172 Uiso 0.359(9) 1 calc R U P A 2
C31B C 0.6122(19) 0.4963(17) 0.1581(15) 0.115(3) Uani 0.359(9) 1 d . . P A 2
H31D H 0.5896 0.5586 0.1155 0.172 Uiso 0.359(9) 1 calc R U P A 2
H31E H 0.6755 0.4917 0.1679 0.172 Uiso 0.359(9) 1 calc R U P A 2
H31F H 0.6100 0.4432 0.1400 0.172 Uiso 0.359(9) 1 calc R U P A 2
C32B C 0.4495(17) 0.4964(15) 0.2151(15) 0.115(3) Uani 0.359(9) 1 d . . P A 2
H32D H 0.4316 0.5575 0.1696 0.172 Uiso 0.359(9) 1 calc R U P A 2
H32E H 0.4515 0.4417 0.1975 0.172 Uiso 0.359(9) 1 calc R U P A 2
H32F H 0.4046 0.4946 0.2619 0.172 Uiso 0.359(9) 1 calc R U P A 2
C33 C 0.6319(4) 0.7392(4) -0.1230(3) 0.0640(14) Uani 1 1 d . . . . .
C34A C 0.6737(7) 0.6244(7) -0.1012(6) 0.1010(19) Uani 0.742(6) 1 d . . P B 1
H34A H 0.7391 0.6099 -0.0928 0.152 Uiso 0.742(6) 1 calc R U P B 1
H34B H 0.6418 0.5884 -0.0510 0.152 Uiso 0.742(6) 1 calc R U P B 1
H34C H 0.6654 0.6051 -0.1466 0.152 Uiso 0.742(6) 1 calc R U P B 1
C35A C 0.6828(7) 0.7886(8) -0.2038(5) 0.1010(19) Uani 0.742(6) 1 d . . P B 1
H35A H 0.7475 0.7780 -0.1947 0.152 Uiso 0.742(6) 1 calc R U P B 1
H35B H 0.6777 0.7609 -0.2448 0.152 Uiso 0.742(6) 1 calc R U P B 1
H35C H 0.6556 0.8583 -0.2236 0.152 Uiso 0.742(6) 1 calc R U P B 1
C36A C 0.5323(6) 0.7538(8) -0.1346(6) 0.1010(19) Uani 0.742(6) 1 d . . P B 1
H36A H 0.5013 0.7216 -0.0822 0.152 Uiso 0.742(6) 1 calc R U P B 1
H36B H 0.5042 0.8233 -0.1540 0.152 Uiso 0.742(6) 1 calc R U P B 1
H36C H 0.5262 0.7259 -0.1751 0.152 Uiso 0.742(6) 1 calc R U P B 1
C34B C 0.5737(19) 0.845(2) -0.1883(15) 0.1010(19) Uani 0.258(6) 1 d . . P B 2
H34D H 0.6141 0.8910 -0.2113 0.152 Uiso 0.258(6) 1 calc R U P B 2
H34E H 0.5530 0.8328 -0.2328 0.152 Uiso 0.258(6) 1 calc R U P B 2
H34F H 0.5205 0.8728 -0.1583 0.152 Uiso 0.258(6) 1 calc R U P B 2
C35B C 0.7167(19) 0.703(2) -0.1705(17) 0.1010(19) Uani 0.258(6) 1 d . . P B 2
H35D H 0.7530 0.7531 -0.1930 0.152 Uiso 0.258(6) 1 calc R U P B 2
H35E H 0.7535 0.6438 -0.1338 0.152 Uiso 0.258(6) 1 calc R U P B 2
H35F H 0.6985 0.6897 -0.2155 0.152 Uiso 0.258(6) 1 calc R U P B 2
C36B C 0.571(2) 0.665(2) -0.0853(17) 0.1010(19) Uani 0.258(6) 1 d . . P B 2
H36D H 0.5169 0.6916 -0.0553 0.152 Uiso 0.258(6) 1 calc R U P B 2
H36E H 0.5505 0.6507 -0.1291 0.152 Uiso 0.258(6) 1 calc R U P B 2
H36F H 0.6055 0.6048 -0.0475 0.152 Uiso 0.258(6) 1 calc R U P B 2
C37 C 0.9362(4) 0.3739(4) 0.1966(4) 0.0747(16) Uani 1 1 d . . . . .
C38A C 0.8811(15) 0.3071(16) 0.2724(19) 0.129(3) Uani 0.413(8) 1 d . . P C 1
H38A H 0.8967 0.3081 0.3240 0.193 Uiso 0.413(8) 1 calc R U P C 1
H38B H 0.8150 0.3322 0.2665 0.193 Uiso 0.413(8) 1 calc R U P C 1
H38C H 0.8979 0.2403 0.2725 0.193 Uiso 0.413(8) 1 calc R U P C 1
C39A C 1.0445(15) 0.3264(13) 0.2103(16) 0.129(3) Uani 0.413(8) 1 d . . P C 1
H39A H 1.0585 0.3242 0.2638 0.193 Uiso 0.413(8) 1 calc R U P C 1
H39B H 1.0591 0.2604 0.2088 0.193 Uiso 0.413(8) 1 calc R U P C 1
H39C H 1.0813 0.3660 0.1667 0.193 Uiso 0.413(8) 1 calc R U P C 1
C40A C 0.9162(17) 0.3767(13) 0.1139(15) 0.129(3) Uani 0.413(8) 1 d . . P C 1
H40A H 0.9274 0.3103 0.1139 0.193 Uiso 0.413(8) 1 calc R U P C 1
H40B H 0.8520 0.4090 0.1033 0.193 Uiso 0.413(8) 1 calc R U P C 1
H40C H 0.9562 0.4125 0.0710 0.193 Uiso 0.413(8) 1 calc R U P C 1
C38B C 0.9326(11) 0.2908(11) 0.2735(12) 0.129(3) Uani 0.587(8) 1 d . . P C 2
H38D H 0.8782 0.3072 0.3080 0.193 Uiso 0.587(8) 1 calc R U P C 2
H38E H 0.9293 0.2343 0.2607 0.193 Uiso 0.587(8) 1 calc R U P C 2
H38F H 0.9877 0.2757 0.3029 0.193 Uiso 0.587(8) 1 calc R U P C 2
C39B C 1.0170(11) 0.3566(9) 0.1392(11) 0.129(3) Uani 0.587(8) 1 d . . P C 2
H39D H 1.0150 0.4145 0.0897 0.193 Uiso 0.587(8) 1 calc R U P C 2
H39E H 1.0736 0.3427 0.1661 0.193 Uiso 0.587(8) 1 calc R U P C 2
H39F H 1.0153 0.3013 0.1240 0.193 Uiso 0.587(8) 1 calc R U P C 2
C40B C 0.8496(11) 0.3740(9) 0.1541(11) 0.129(3) Uani 0.587(8) 1 d . . P C 2
H40D H 0.8433 0.4270 0.1009 0.193 Uiso 0.587(8) 1 calc R U P C 2
H40E H 0.8586 0.3119 0.1458 0.193 Uiso 0.587(8) 1 calc R U P C 2
H40F H 0.7939 0.3833 0.1895 0.193 Uiso 0.587(8) 1 calc R U P C 2
C41 C 0.7624(3) 0.3060(3) 0.5822(3) 0.0552(12) Uani 1 1 d . . . . .
C42 C 0.7146(4) 0.2984(4) 0.6690(3) 0.0805(17) Uani 1 1 d . . . . .
H42A H 0.6520 0.3382 0.6631 0.121 Uiso 1 1 calc R U . . .
H42B H 0.7126 0.2306 0.7006 0.121 Uiso 1 1 calc R U . . .
H42C H 0.7491 0.3216 0.6976 0.121 Uiso 1 1 calc R U . . .
C43 C 0.8604(3) 0.2428(4) 0.5936(3) 0.0747(16) Uani 1 1 d . . . . .
H43A H 0.8577 0.1755 0.6265 0.112 Uiso 1 1 calc R U . . .
H43B H 0.8914 0.2456 0.5398 0.112 Uiso 1 1 calc R U . . .
H43C H 0.8945 0.2670 0.6218 0.112 Uiso 1 1 calc R U . . .
C44 C 0.7079(4) 0.2646(4) 0.5398(4) 0.0846(18) Uani 1 1 d . . . . .
H44A H 0.6455 0.3045 0.5323 0.127 Uiso 1 1 calc R U . . .
H44B H 0.7386 0.2657 0.4862 0.127 Uiso 1 1 calc R U . . .
H44C H 0.7056 0.1977 0.5743 0.127 Uiso 1 1 calc R U . . .
C45 C 0.5628(3) 0.8951(3) 0.3027(3) 0.0502(11) Uani 1 1 d . . . . .
H45A H 0.5835 0.9265 0.2449 0.060 Uiso 1 1 calc R U . . .
H45B H 0.6159 0.8473 0.3316 0.060 Uiso 1 1 calc R U . . .
C46 C 0.5256(4) 0.9713(4) 0.3435(3) 0.0584(12) Uani 1 1 d . . . . .
C47 C 0.5909(4) 1.0291(3) 0.3511(3) 0.0604(13) Uani 1 1 d . . . . .
C48 C 0.6768(4) 1.0284(4) 0.3084(4) 0.0779(16) Uani 1 1 d . . . . .
H48 H 0.6959 0.9925 0.2723 0.093 Uiso 1 1 calc R U . . .
C49 C 0.7353(5) 1.0814(5) 0.3191(4) 0.096(2) Uani 1 1 d . . . . .
H49 H 0.7937 1.0812 0.2901 0.115 Uiso 1 1 calc R U . . .
C50 C 0.7073(6) 1.1337(5) 0.3721(5) 0.103(2) Uani 1 1 d . . . . .
H50 H 0.7465 1.1693 0.3792 0.123 Uiso 1 1 calc R U . . .
C51 C 0.6233(6) 1.1341(5) 0.4139(4) 0.094(2) Uani 1 1 d . . . . .
H51 H 0.6047 1.1698 0.4501 0.113 Uiso 1 1 calc R U . . .
C52 C 0.5644(5) 1.0823(4) 0.4037(4) 0.0837(17) Uani 1 1 d . . . . .
H52 H 0.5062 1.0835 0.4328 0.100 Uiso 1 1 calc R U . . .
C53 C 0.7595(3) 0.9315(3) 0.1150(3) 0.0537(12) Uani 1 1 d . . . . .
H53A H 0.8097 0.9201 0.0741 0.064 Uiso 1 1 calc R U . . .
H53B H 0.7878 0.9256 0.1644 0.064 Uiso 1 1 calc R U . . .
C54 C 0.7028(3) 1.0345(3) 0.0796(3) 0.0537(12) Uani 1 1 d . . . . .
C55 C 0.7528(3) 1.1171(4) 0.0530(3) 0.0576(12) Uani 1 1 d . . . . .
C56 C 0.8441(4) 1.1037(4) 0.0677(3) 0.0745(15) Uani 1 1 d . . . . .
H56 H 0.8763 1.0406 0.0982 0.089 Uiso 1 1 calc R U . . .
C57 C 0.8896(5) 1.1798(5) 0.0390(4) 0.094(2) Uani 1 1 d . . . . .
H57 H 0.9511 1.1689 0.0518 0.113 Uiso 1 1 calc R U . . .
C58 C 0.8444(6) 1.2713(6) -0.0081(4) 0.100(2) Uani 1 1 d . . . . .
H58 H 0.8761 1.3225 -0.0296 0.120 Uiso 1 1 calc R U . . .
C59 C 0.7525(6) 1.2894(5) -0.0246(5) 0.111(2) Uani 1 1 d . . . . .
H59 H 0.7213 1.3526 -0.0558 0.133 Uiso 1 1 calc R U . . .
C60 C 0.7071(4) 1.2116(5) 0.0063(4) 0.0926(19) Uani 1 1 d . . . . .
H60 H 0.6447 1.2231 -0.0044 0.111 Uiso 1 1 calc R U . . .
C61 C 0.9955(3) 0.7789(3) 0.2021(3) 0.0518(11) Uani 1 1 d . . . . .
H61A H 1.0129 0.7888 0.1434 0.062 Uiso 1 1 calc R U . . .
H61B H 1.0434 0.7266 0.2350 0.062 Uiso 1 1 calc R U . . .
C62 C 0.9894(3) 0.8724(3) 0.2180(3) 0.0443(10) Uani 1 1 d . . . . .
C63 C 1.0733(3) 0.9172(3) 0.1935(3) 0.0482(11) Uani 1 1 d . . . . .
C64 C 1.0696(4) 1.0032(4) 0.2084(4) 0.0743(15) Uani 1 1 d . . . . .
H64 H 1.0147 1.0328 0.2318 0.089 Uiso 1 1 calc R U . . .
C65 C 1.1460(5) 1.0455(5) 0.1891(5) 0.094(2) Uani 1 1 d . . . . .
H65 H 1.1420 1.1039 0.1986 0.113 Uiso 1 1 calc R U . . .
C66 C 1.2272(5) 1.0023(5) 0.1562(4) 0.0859(19) Uani 1 1 d . . . . .
H66 H 1.2795 1.0297 0.1449 0.103 Uiso 1 1 calc R U . . .
C67 C 1.2318(4) 0.9189(5) 0.1398(3) 0.0726(15) Uani 1 1 d . . . . .
H67 H 1.2871 0.8901 0.1162 0.087 Uiso 1 1 calc R U . . .
C68 C 1.1552(3) 0.8761(4) 0.1578(3) 0.0603(13) Uani 1 1 d . . . . .
H68 H 1.1591 0.8193 0.1456 0.072 Uiso 1 1 calc R U . . .
C69 C 0.7976(3) 0.7673(3) 0.4083(3) 0.0591(13) Uani 1 1 d . . . . .
H69A H 0.8053 0.8259 0.3608 0.071 Uiso 1 1 calc R U . . .
H69B H 0.8594 0.7267 0.4231 0.071 Uiso 1 1 calc R U . . .
C70 C 0.7498(3) 0.7985(3) 0.4818(3) 0.0546(12) Uani 1 1 d . . . . .
C71 C 0.7967(4) 0.8547(4) 0.5121(3) 0.0613(13) Uani 1 1 d . . . . .
C72 C 0.8897(5) 0.8583(6) 0.4925(5) 0.112(3) Uani 1 1 d . . . . .
H72 H 0.9250 0.8277 0.4560 0.135 Uiso 1 1 calc R U . . .
C73 C 0.9306(5) 0.9071(7) 0.5268(6) 0.146(4) Uani 1 1 d . . . . .
H73 H 0.9936 0.9084 0.5146 0.175 Uiso 1 1 calc R U . . .
C74 C 0.8766(6) 0.9543(6) 0.5797(5) 0.123(3) Uani 1 1 d . . . . .
H74 H 0.9038 0.9880 0.6023 0.147 Uiso 1 1 calc R U . . .
C75 C 0.7864(5) 0.9523(5) 0.5987(4) 0.094(2) Uani 1 1 d . . . . .
H75 H 0.7508 0.9854 0.6334 0.112 Uiso 1 1 calc R U . . .
C76 C 0.7465(4) 0.9011(4) 0.5669(3) 0.0692(14) Uani 1 1 d . . . . .
H76 H 0.6844 0.8973 0.5824 0.083 Uiso 1 1 calc R U . . .
C2S C 1.1820(5) 0.4964(5) 0.2686(5) 0.102(2) Uani 1 1 d D . . . .
C1S C 1.1993(9) 0.4151(7) 0.3451(5) 0.123(3) Uani 1 1 d D . . . .
N3S N 1.1698(6) 0.5624(6) 0.2120(6) 0.191(4) Uani 1 1 d D . . . .
O7 O 0.49182(19) 0.8472(2) 0.30605(18) 0.0479(7) Uani 1 1 d . . . . .
O14 O 0.70727(19) 0.8564(2) 0.13737(17) 0.0468(7) Uani 1 1 d . . . . .
O21 O 0.90866(18) 0.7510(2) 0.22391(17) 0.0435(7) Uani 1 1 d . . . . .
O28 O 0.74744(19) 0.7134(2) 0.38418(18) 0.0475(7) Uani 1 1 d . . . . .
O46 O 0.4468(3) 0.9829(4) 0.3720(3) 0.1142(17) Uani 1 1 d . . . . .
O54 O 0.6203(3) 1.0503(3) 0.0713(3) 0.0912(13) Uani 1 1 d . . . . .
O62 O 0.9189(2) 0.9100(2) 0.2495(2) 0.0664(9) Uani 1 1 d . . . . .
O70 O 0.6774(3) 0.7769(3) 0.5151(2) 0.0873(12) Uani 1 1 d . . . . .
S1 S 0.56014(7) 0.66682(8) 0.45325(7) 0.0467(3) Uani 1 1 d . . . . .
S8 S 0.50318(7) 0.87861(8) 0.12224(7) 0.0481(3) Uani 1 1 d . . . . .
S15 S 0.88387(7) 0.76040(9) 0.04797(7) 0.0492(3) Uani 1 1 d . . . . .
S22 S 0.94501(7) 0.57650(8) 0.38635(7) 0.0453(3) Uani 1 1 d . . . . .
H1S H 1.256(3) 0.375(3) 0.336(3) 0.22(6) Uiso 1 1 d D . . . .
H2S H 1.149(3) 0.385(4) 0.357(3) 0.20(5) Uiso 1 1 d D . . . .
H3S H 1.201(6) 0.443(2) 0.3854(17) 0.37(10) Uiso 1 1 d D . . . .


_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
C2 C3 1.386(5) . ?
C2 C7 1.383(6) . ?
C2 S1 1.790(4) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 C29 1.523(6) . ?
C5 C6 1.384(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(5) . ?
C6 S8 1.792(4) . ?
C7 O7 1.371(4) . ?
C9 C10 1.392(6) . ?
C9 C14 1.406(5) . ?
C9 S8 1.785(4) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(6) . ?
C11 C33 1.526(6) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(5) . ?
C13 S15 1.776(4) . ?
C14 O14 1.364(4) . ?
C16 C17 1.389(6) . ?
C16 C21 1.393(6) . ?
C16 S15 1.782(4) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(6) . ?
C18 C37 1.522(6) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(6) . ?
C20 S22 1.765(4) . ?
C21 O21 1.379(4) . ?
C23 C28 1.395(5) . ?
C23 C24 1.400(6) . ?
C23 S22 1.783(4) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(6) . ?
C25 C41 1.518(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(5) . ?
C27 S1 1.786(4) . ?
C28 O28 1.366(5) . ?
C29 C30B 1.47(3) . ?
C29 C31A 1.504(13) . ?
C29 C30A 1.533(15) . ?
C29 C32A 1.553(13) . ?
C29 C31B 1.57(2) . ?
C29 C32B 1.57(2) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33 C36A 1.471(10) . ?
C33 C36B 1.51(3) . ?
C33 C35A 1.502(10) . ?
C33 C35B 1.48(3) . ?
C33 C34A 1.580(10) . ?
C33 C34B 1.67(3) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37 C38B 1.445(19) . ?
C37 C39B 1.465(15) . ?
C37 C40A 1.48(2) . ?
C37 C38A 1.58(3) . ?
C37 C40B 1.573(16) . ?
C37 C39A 1.59(2) . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41 C43 1.510(6) . ?
C41 C44 1.530(7) . ?
C41 C42 1.530(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O7 1.401(5) . ?
C45 C46 1.494(6) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 O46 1.191(6) . ?
C46 C47 1.501(7) . ?
C47 C48 1.370(7) . ?
C47 C52 1.366(7) . ?
C48 C49 1.387(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.339(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 O14 1.429(5) . ?
C53 C54 1.492(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O54 1.205(5) . ?
C54 C55 1.492(6) . ?
C55 C56 1.365(7) . ?
C55 C60 1.387(8) . ?
C56 C57 1.367(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.357(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.372(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.385(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 O21 1.411(5) . ?
C61 C62 1.495(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O62 1.203(5) . ?
C62 C63 1.495(6) . ?
C63 C64 1.383(6) . ?
C63 C68 1.376(6) . ?
C64 C65 1.375(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.359(9) . ?
C65 H65 0.9300 . ?
C66 C67 1.356(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.385(7) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 O28 1.422(5) . ?
C69 C70 1.520(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 O70 1.199(5) . ?
C70 C71 1.482(6) . ?
C71 C72 1.379(7) . ?
C71 C76 1.386(6) . ?
C72 C73 1.380(9) . ?
C72 H72 0.9300 . ?
C73 C74 1.387(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.334(9) . ?
C74 H74 0.9300 . ?
C75 C76 1.370(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C2S N3S 1.096(8) . ?
C2S C1S 1.424(9) . ?
C1S H1S 0.923(14) . ?
C1S H2S 0.932(14) . ?
C1S H3S 0.936(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 C2 C7 120.7(4) . . ?
C3 C2 S1 120.4(3) . . ?
C7 C2 S1 118.9(3) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C29 121.5(4) . . ?
C3 C4 C29 120.8(4) . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 S8 120.9(3) . . ?
C7 C6 S8 119.2(3) . . ?
O7 C7 C2 121.3(3) . . ?
O7 C7 C6 120.2(4) . . ?
C2 C7 C6 118.3(4) . . ?
C10 C9 C14 119.8(4) . . ?
C10 C9 S8 118.9(3) . . ?
C14 C9 S8 121.1(3) . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 C33 121.5(4) . . ?
C10 C11 C33 121.5(4) . . ?
C11 C12 C13 122.8(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 S15 117.9(3) . . ?
C14 C13 S15 122.1(3) . . ?
O14 C14 C13 123.4(3) . . ?
O14 C14 C9 118.4(3) . . ?
C13 C14 C9 118.0(4) . . ?
C17 C16 C21 119.5(4) . . ?
C17 C16 S15 118.8(3) . . ?
C21 C16 S15 121.5(3) . . ?
C18 C17 C16 122.7(4) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 116.7(4) . . ?
C17 C18 C37 122.4(4) . . ?
C19 C18 C37 120.8(5) . . ?
C18 C19 C20 123.2(4) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 S22 119.6(3) . . ?
C21 C20 S22 121.6(3) . . ?
O21 C21 C16 120.9(4) . . ?
O21 C21 C20 119.9(3) . . ?
C16 C21 C20 119.2(4) . . ?
C28 C23 C24 119.9(3) . . ?
C28 C23 S22 122.3(3) . . ?
C24 C23 S22 117.6(3) . . ?
C25 C24 C23 122.4(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 116.8(4) . . ?
C24 C25 C41 123.2(4) . . ?
C26 C25 C41 119.9(4) . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 S1 119.7(3) . . ?
C28 C27 S1 120.5(3) . . ?
O28 C28 C23 122.4(3) . . ?
O28 C28 C27 119.0(3) . . ?
C23 C28 C27 118.4(4) . . ?
C30B C29 C4 116.9(9) . . ?
C31A C29 C4 115.3(6) . . ?
C31A C29 C30A 110.1(8) . . ?
C4 C29 C30A 109.8(6) . . ?
C31A C29 C32A 107.0(7) . . ?
C4 C29 C32A 109.0(5) . . ?
C30A C29 C32A 105.1(7) . . ?
C30B C29 C31B 113.9(13) . . ?
C4 C29 C31B 105.6(8) . . ?
C30B C29 C32B 110.4(12) . . ?
C4 C29 C32B 106.0(8) . . ?
C31B C29 C32B 102.9(12) . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C32A H32A 109.5 . . ?
C29 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C36A C33 C35A 111.0(6) . . ?
C36B C33 C35B 112.9(16) . . ?
C36A C33 C11 115.7(5) . . ?
C36B C33 C11 108.7(9) . . ?
C35A C33 C11 109.6(5) . . ?
C35B C33 C11 113.7(10) . . ?
C36A C33 C34A 105.4(6) . . ?
C35A C33 C34A 105.5(6) . . ?
C11 C33 C34A 109.0(5) . . ?
C36B C33 C34B 111.1(15) . . ?
C35B C33 C34B 107.4(15) . . ?
C11 C33 C34B 102.5(8) . . ?
C33 C34A H34A 109.5 . . ?
C33 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33 C35A H35A 109.5 . . ?
C33 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C33 C36A H36A 109.5 . . ?
C33 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C33 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C33 C34B H34D 109.5 . . ?
C33 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33 C35B H35D 109.5 . . ?
C33 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33 C36B H36D 109.5 . . ?
C33 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38B C37 C39B 113.9(9) . . ?
C38B C37 C18 117.0(7) . . ?
C39B C37 C18 111.5(6) . . ?
C40A C37 C18 114.4(8) . . ?
C40A C37 C38A 113.2(12) . . ?
C18 C37 C38A 109.2(8) . . ?
C38B C37 C40B 100.3(10) . . ?
C39B C37 C40B 105.1(8) . . ?
C18 C37 C40B 107.5(6) . . ?
C40A C37 C39A 108.6(11) . . ?
C18 C37 C39A 104.6(7) . . ?
C38A C37 C39A 106.3(12) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C43 C41 C25 112.3(4) . . ?
C43 C41 C44 108.9(4) . . ?
C25 C41 C44 109.8(4) . . ?
C43 C41 C42 108.1(4) . . ?
C25 C41 C42 109.6(4) . . ?
C44 C41 C42 108.0(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C46 108.9(4) . . ?
O7 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O7 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O46 C46 C45 120.4(5) . . ?
O46 C46 C47 121.0(4) . . ?
C45 C46 C47 118.5(4) . . ?
C48 C47 C52 119.1(5) . . ?
C48 C47 C46 122.1(4) . . ?
C52 C47 C46 118.8(5) . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.2(6) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.6(6) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.5(6) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
O14 C53 C54 114.2(4) . . ?
O14 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
O14 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
O54 C54 C55 121.2(4) . . ?
O54 C54 C53 121.4(4) . . ?
C55 C54 C53 117.4(4) . . ?
C56 C55 C60 117.5(5) . . ?
C56 C55 C54 123.3(5) . . ?
C60 C55 C54 119.1(5) . . ?
C55 C56 C57 122.2(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 119.5(6) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C59 120.9(6) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 118.7(7) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 H59 120.7 . . ?
C55 C60 C59 121.3(6) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
O21 C61 C62 110.1(3) . . ?
O21 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
O21 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
O62 C62 C63 121.4(4) . . ?
O62 C62 C61 120.7(4) . . ?
C63 C62 C61 117.9(4) . . ?
C64 C63 C68 118.1(4) . . ?
C64 C63 C62 118.9(4) . . ?
C68 C63 C62 123.0(4) . . ?
C65 C64 C63 120.9(6) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C66 C65 C64 120.3(6) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C65 119.7(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.8(6) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C63 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
O28 C69 C70 113.5(4) . . ?
O28 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
O28 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
O70 C70 C71 121.2(4) . . ?
O70 C70 C69 121.1(4) . . ?
C71 C70 C69 117.7(4) . . ?
C72 C71 C76 118.2(5) . . ?
C72 C71 C70 123.2(5) . . ?
C76 C71 C70 118.6(5) . . ?
C71 C72 C73 120.2(6) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.3(7) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C75 C74 C73 121.2(6) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 119.6(6) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C71 121.5(5) . . ?
C75 C76 H76 119.2 . . ?
C71 C76 H76 119.2 . . ?
N3S C2S C1S 175.8(11) . . ?
C2S C1S H1S 106.7(19) . . ?
C2S C1S H2S 106.3(19) . . ?
H1S C1S H2S 113(2) . . ?
C2S C1S H3S 105.8(19) . . ?
H1S C1S H3S 113(2) . . ?
H2S C1S H3S 111(2) . . ?
C7 O7 C45 116.2(3) . . ?
C14 O14 C53 116.5(3) . . ?
C21 O21 C61 113.1(3) . . ?
C28 O28 C69 117.0(3) . . ?
C27 S1 C2 98.80(18) . . ?
C9 S8 C6 96.54(18) . . ?
C13 S15 C16 103.47(19) . . ?
C20 S22 C23 99.05(18) . . ?

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
C7 C2 C3 C4 1.9(6) . . . . ?
S1 C2 C3 C4 -178.8(3) . . . . ?
C2 C3 C4 C5 2.9(6) . . . . ?
C2 C3 C4 C29 -176.5(4) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C29 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 S8 174.6(3) . . . . ?
C3 C2 C7 O7 167.6(3) . . . . ?
S1 C2 C7 O7 -11.7(5) . . . . ?
C3 C2 C7 C6 -6.7(6) . . . . ?
S1 C2 C7 C6 174.0(3) . . . . ?
C5 C6 C7 O7 -167.5(3) . . . . ?
S8 C6 C7 O7 15.7(5) . . . . ?
C5 C6 C7 C2 6.8(6) . . . . ?
S8 C6 C7 C2 -169.9(3) . . . . ?
C14 C9 C10 C11 4.2(7) . . . . ?
S8 C9 C10 C11 -171.3(3) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C33 177.9(4) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C33 C11 C12 C13 179.9(4) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C11 C12 C13 S15 -178.5(3) . . . . ?
C12 C13 C14 O14 178.5(4) . . . . ?
S15 C13 C14 O14 -2.8(6) . . . . ?
C12 C13 C14 C9 3.7(6) . . . . ?
S15 C13 C14 C9 -177.6(3) . . . . ?
C10 C9 C14 O14 179.1(4) . . . . ?
S8 C9 C14 O14 -5.4(5) . . . . ?
C10 C9 C14 C13 -5.9(6) . . . . ?
S8 C9 C14 C13 169.6(3) . . . . ?
C21 C16 C17 C18 0.3(6) . . . . ?
S15 C16 C17 C18 175.5(3) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C16 C17 C18 C37 -173.6(4) . . . . ?
C17 C18 C19 C20 -1.5(6) . . . . ?
C37 C18 C19 C20 173.6(4) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C18 C19 C20 S22 -177.8(3) . . . . ?
C17 C16 C21 O21 178.8(3) . . . . ?
S15 C16 C21 O21 3.7(5) . . . . ?
C17 C16 C21 C20 -2.0(6) . . . . ?
S15 C16 C21 C20 -177.1(3) . . . . ?
C19 C20 C21 O21 -178.9(3) . . . . ?
S22 C20 C21 O21 -1.3(5) . . . . ?
C19 C20 C21 C16 2.0(5) . . . . ?
S22 C20 C21 C16 179.6(3) . . . . ?
C28 C23 C24 C25 2.5(6) . . . . ?
S22 C23 C24 C25 -172.9(3) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C23 C24 C25 C41 177.6(4) . . . . ?
C24 C25 C26 C27 -1.8(6) . . . . ?
C41 C25 C26 C27 -179.0(4) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C25 C26 C27 S1 178.7(3) . . . . ?
C24 C23 C28 O28 -179.6(3) . . . . ?
S22 C23 C28 O28 -4.4(5) . . . . ?
C24 C23 C28 C27 -4.2(5) . . . . ?
S22 C23 C28 C27 171.0(3) . . . . ?
C26 C27 C28 O28 178.6(3) . . . . ?
S1 C27 C28 O28 0.0(5) . . . . ?
C26 C27 C28 C23 3.0(6) . . . . ?
S1 C27 C28 C23 -175.6(3) . . . . ?
C5 C4 C29 C30B 173.5(13) . . . . ?
C3 C4 C29 C30B -7.1(15) . . . . ?
C5 C4 C29 C31A 13.1(10) . . . . ?
C3 C4 C29 C31A -167.5(8) . . . . ?
C5 C4 C29 C30A 138.2(7) . . . . ?
C3 C4 C29 C30A -42.4(8) . . . . ?
C5 C4 C29 C32A -107.2(7) . . . . ?
C3 C4 C29 C32A 72.2(8) . . . . ?
C5 C4 C29 C31B 45.7(12) . . . . ?
C3 C4 C29 C31B -134.9(11) . . . . ?
C5 C4 C29 C32B -63.1(10) . . . . ?
C3 C4 C29 C32B 116.4(10) . . . . ?
C12 C11 C33 C36A 175.6(6) . . . . ?
C10 C11 C33 C36A -2.4(8) . . . . ?
C12 C11 C33 C36B 119.3(14) . . . . ?
C10 C11 C33 C36B -58.7(14) . . . . ?
C12 C11 C33 C35A -58.0(7) . . . . ?
C10 C11 C33 C35A 124.0(6) . . . . ?
C12 C11 C33 C35B -7.4(16) . . . . ?
C10 C11 C33 C35B 174.6(15) . . . . ?
C12 C11 C33 C34A 57.1(7) . . . . ?
C10 C11 C33 C34A -120.9(6) . . . . ?
C12 C11 C33 C34B -123.0(11) . . . . ?
C10 C11 C33 C34B 59.0(11) . . . . ?
C17 C18 C37 C38B -166.2(9) . . . . ?
C19 C18 C37 C38B 18.9(11) . . . . ?
C17 C18 C37 C39B 60.1(10) . . . . ?
C19 C18 C37 C39B -114.8(9) . . . . ?
C17 C18 C37 C40A -9.2(13) . . . . ?
C19 C18 C37 C40A 175.9(11) . . . . ?
C17 C18 C37 C38A -137.1(12) . . . . ?
C19 C18 C37 C38A 48.0(12) . . . . ?
C17 C18 C37 C40B -54.5(9) . . . . ?
C19 C18 C37 C40B 130.6(8) . . . . ?
C17 C18 C37 C39A 109.5(10) . . . . ?
C19 C18 C37 C39A -65.4(11) . . . . ?
C24 C25 C41 C43 5.9(6) . . . . ?
C26 C25 C41 C43 -177.1(4) . . . . ?
C24 C25 C41 C44 -115.4(5) . . . . ?
C26 C25 C41 C44 61.6(5) . . . . ?
C24 C25 C41 C42 126.1(4) . . . . ?
C26 C25 C41 C42 -56.9(5) . . . . ?
O7 C45 C46 O46 -0.1(7) . . . . ?
O7 C45 C46 C47 177.1(4) . . . . ?
O46 C46 C47 C48 -169.9(6) . . . . ?
C45 C46 C47 C48 12.8(8) . . . . ?
O46 C46 C47 C52 11.5(8) . . . . ?
C45 C46 C47 C52 -165.7(5) . . . . ?
C52 C47 C48 C49 0.0(9) . . . . ?
C46 C47 C48 C49 -178.5(5) . . . . ?
C47 C48 C49 C50 0.1(10) . . . . ?
C48 C49 C50 C51 0.0(11) . . . . ?
C49 C50 C51 C52 -0.3(12) . . . . ?
C48 C47 C52 C51 -0.2(9) . . . . ?
C46 C47 C52 C51 178.3(5) . . . . ?
C50 C51 C52 C47 0.4(11) . . . . ?
O14 C53 C54 O54 -0.1(7) . . . . ?
O14 C53 C54 C55 -178.7(4) . . . . ?
O54 C54 C55 C56 174.1(5) . . . . ?
C53 C54 C55 C56 -7.3(7) . . . . ?
O54 C54 C55 C60 -10.1(8) . . . . ?
C53 C54 C55 C60 168.5(5) . . . . ?
C60 C55 C56 C57 0.9(9) . . . . ?
C54 C55 C56 C57 176.7(5) . . . . ?
C55 C56 C57 C58 -2.4(10) . . . . ?
C56 C57 C58 C59 2.7(11) . . . . ?
C57 C58 C59 C60 -1.5(11) . . . . ?
C56 C55 C60 C59 0.3(9) . . . . ?
C54 C55 C60 C59 -175.7(6) . . . . ?
C58 C59 C60 C55 0.0(11) . . . . ?
O21 C61 C62 O62 3.8(6) . . . . ?
O21 C61 C62 C63 -176.2(4) . . . . ?
O62 C62 C63 C64 0.7(7) . . . . ?
C61 C62 C63 C64 -179.4(4) . . . . ?
O62 C62 C63 C68 179.7(4) . . . . ?
C61 C62 C63 C68 -0.4(6) . . . . ?
C68 C63 C64 C65 -0.9(8) . . . . ?
C62 C63 C64 C65 178.1(5) . . . . ?
C63 C64 C65 C66 -1.1(10) . . . . ?
C64 C65 C66 C67 2.2(10) . . . . ?
C65 C66 C67 C68 -1.3(9) . . . . ?
C66 C67 C68 C63 -0.7(8) . . . . ?
C64 C63 C68 C67 1.8(7) . . . . ?
C62 C63 C68 C67 -177.2(4) . . . . ?
O28 C69 C70 O70 1.0(7) . . . . ?
O28 C69 C70 C71 179.7(4) . . . . ?
O70 C70 C71 C72 161.8(6) . . . . ?
C69 C70 C71 C72 -16.9(8) . . . . ?
O70 C70 C71 C76 -14.2(8) . . . . ?
C69 C70 C71 C76 167.1(5) . . . . ?
C76 C71 C72 C73 -0.1(11) . . . . ?
C70 C71 C72 C73 -176.1(7) . . . . ?
C71 C72 C73 C74 -1.4(14) . . . . ?
C72 C73 C74 C75 0.8(15) . . . . ?
C73 C74 C75 C76 1.3(13) . . . . ?
C74 C75 C76 C71 -2.9(10) . . . . ?
C72 C71 C76 C75 2.3(9) . . . . ?
C70 C71 C76 C75 178.5(5) . . . . ?
C2 C7 O7 C45 91.0(4) . . . . ?
C6 C7 O7 C45 -94.8(4) . . . . ?
C46 C45 O7 C7 -165.9(3) . . . . ?
C13 C14 O14 C53 64.6(5) . . . . ?
C9 C14 O14 C53 -120.7(4) . . . . ?
C54 C53 O14 C14 82.1(5) . . . . ?
C16 C21 O21 C61 -86.2(4) . . . . ?
C20 C21 O21 C61 94.7(4) . . . . ?
C62 C61 O21 C21 -175.0(3) . . . . ?
C23 C28 O28 C69 -61.9(5) . . . . ?
C27 C28 O28 C69 122.7(4) . . . . ?
C70 C69 O28 C28 -78.0(5) . . . . ?
C26 C27 S1 C2 -98.8(3) . . . . ?
C28 C27 S1 C2 79.8(3) . . . . ?
C3 C2 S1 C27 51.3(4) . . . . ?
C7 C2 S1 C27 -129.4(3) . . . . ?
C10 C9 S8 C6 99.8(4) . . . . ?
C14 C9 S8 C6 -75.8(4) . . . . ?
C5 C6 S8 C9 -48.4(4) . . . . ?
C7 C6 S8 C9 128.3(3) . . . . ?
C12 C13 S15 C16 -103.3(3) . . . . ?
C14 C13 S15 C16 77.9(4) . . . . ?
C17 C16 S15 C13 75.6(3) . . . . ?
C21 C16 S15 C13 -109.3(3) . . . . ?
C19 C20 S22 C23 -71.1(3) . . . . ?
C21 C20 S22 C23 111.3(3) . . . . ?
C28 C23 S22 C20 -78.5(3) . . . . ?
C24 C23 S22 C20 96.7(3) . . . . ?

_refine_diff_density_max         0.616
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.085

