# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2061864'
loop_
_audit_author_name
_audit_author_address
'Ashok Kumar'
;IISER Pune
India
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-03-24 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         'C148 H120 S16'
_chemical_formula_sum            'C148 H120 S16'
_chemical_formula_weight         2411.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           'P -4 -2n'

_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'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   26.025(8)
_cell_length_b                   26.025(8)
_cell_length_c                   12.283(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8319(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.86

_exptl_crystal_description       'black cube'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94233
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.2454
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.107
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_full        25.131
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7428
_reflns_number_gt                5517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1415P)²+32.5066P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7428
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2857
_refine_ls_wR_factor_gt          0.2524
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.117
_refine_ls_shift/su_mean         0.003

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
C1 C -0.0801(5) 0.6752(4) 0.6910(9) 0.039(3) Uani 1 1 d . . . . .
S1 S -0.02016(11) 0.66749(10) 0.6390(3) 0.0400(7) Uani 1 1 d . . . . .
C2 C -0.0876(5) 0.7263(4) 0.7306(11) 0.052(3) Uani 1 1 d . . . . .
H2 H -0.1169 0.7376 0.7668 0.062 Uiso 1 1 calc R U . . .
S2 S 0.08701(11) 0.66267(11) 0.5555(3) 0.0457(7) Uani 1 1 d . . . . .
C3 C -0.0447(4) 0.7572(5) 0.7075(14) 0.063(4) Uani 1 1 d . . . . .
H3 H -0.0441 0.7922 0.7218 0.075 Uiso 1 1 calc R U . . .
S3 S 0.14594(12) 0.56313(12) 0.4783(3) 0.0481(8) Uani 1 1 d . . . . .
C4 C -0.0024(4) 0.7308(4) 0.6607(13) 0.054(3) Uani 1 1 d . . . . .
S4 S 0.14523(12) 0.45359(11) 0.5753(3) 0.0455(7) Uani 1 1 d . . . . .
C9 C 0.1419(4) 0.6670(4) 0.4753(11) 0.044(3) Uani 1 1 d . . . . .
C8 C 0.1557(4) 0.7198(5) 0.4648(12) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.1833 0.7310 0.4230 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1253(5) 0.7516(5) 0.5206(15) 0.065(4) Uani 1 1 d . . . . .
H7 H 0.1311 0.7868 0.5222 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0834(4) 0.7288(4) 0.5775(10) 0.040(3) Uani 1 1 d . . . . .
C5 C 0.0441(4) 0.7545(6) 0.6281(12) 0.060(4) Uani 1 1 d . . . . .
C10 C 0.1666(5) 0.6232(5) 0.4322(10) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.2034(5) 0.6186(5) 0.3601(14) 0.066(4) Uani 1 1 d . . . . .
H11 H 0.2211 0.6472 0.3345 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2145(5) 0.5718(5) 0.3251(12) 0.057(4) Uani 1 1 d . . . . .
H12 H 0.2366 0.5646 0.2676 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1864(4) 0.5316(5) 0.3913(10) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.1921(4) 0.4801(5) 0.3783(11) 0.046(3) Uani 1 1 d . . . . .
C15 C 0.1703(5) 0.4417(4) 0.4482(10) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.1687(6) 0.3881(5) 0.4302(13) 0.063(4) Uani 1 1 d . . . . .
H16 H 0.1818 0.3737 0.3668 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1480(6) 0.3594(4) 0.5062(9) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.1416 0.3245 0.4978 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1361(5) 0.3878(5) 0.6045(10) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.1155(4) 0.3682(4) 0.6971(9) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.0508(3) 0.8084(2) 0.6574(9) 0.042(3) Uani 1 1 d G . . . .
C21 C 0.0643(4) 0.8207(4) 0.7637(9) 0.116(10) Uani 1 1 d G . . . .
C22 C 0.0673(4) 0.8719(4) 0.7956(9) 0.112(8) Uani 1 1 d G . . . .
H22 H 0.0763 0.8801 0.8667 0.134 Uiso 1 1 calc R U . . .
C23 C 0.0567(4) 0.9107(3) 0.7212(12) 0.133(12) Uani 1 1 d G . . . .
C24 C 0.0432(4) 0.8984(3) 0.6149(11) 0.065(4) Uani 1 1 d G . . . .
H24 H 0.0361 0.9244 0.5652 0.078 Uiso 1 1 calc R U . . .
C25 C 0.0402(3) 0.8472(4) 0.5830(8) 0.089(7) Uani 1 1 d G . . . .
C26 C 0.0764(6) 0.7806(7) 0.8435(15) 0.082(5) Uani 1 1 d . . . . .
H26A H 0.0864 0.7498 0.8062 0.123 Uiso 1 1 calc R U . . .
H26B H 0.0467 0.7739 0.8876 0.123 Uiso 1 1 calc R U . . .
H26C H 0.1042 0.7919 0.8891 0.123 Uiso 1 1 calc R U . . .
C27 C 0.0668(9) 0.9656(6) 0.749(2) 0.121(8) Uani 1 1 d . . . . .
H27A H 0.1023 0.9734 0.7363 0.181 Uiso 1 1 calc R U . . .
H27B H 0.0589 0.9714 0.8246 0.181 Uiso 1 1 calc R U . . .
H27C H 0.0456 0.9874 0.7048 0.181 Uiso 1 1 calc R U . . .
C28 C 0.0285(7) 0.8372(5) 0.4672(14) 0.077(5) Uani 1 1 d . . . . .
H28A H 0.0108 0.8663 0.4369 0.116 Uiso 1 1 calc R U . . .
H28B H 0.0071 0.8073 0.4615 0.116 Uiso 1 1 calc R U . . .
H28C H 0.0599 0.8317 0.4280 0.116 Uiso 1 1 calc R U . . .
C29 C 0.2261(5) 0.4582(4) 0.2875(9) 0.039(3) Uani 1 1 d . . . . .
C30 C 0.2041(5) 0.4544(5) 0.1833(10) 0.045(3) Uani 1 1 d . . . . .
C31 C 0.2346(4) 0.4326(6) 0.0992(12) 0.055(3) Uani 1 1 d . . . . .
H31 H 0.2213 0.4296 0.0292 0.066 Uiso 1 1 calc R U . . .
C32 C 0.2838(5) 0.4158(5) 0.1208(11) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.3023(5) 0.4195(5) 0.2283(10) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.3353 0.4081 0.2438 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2734(4) 0.4392(5) 0.3097(11) 0.045(3) Uani 1 1 d . . . . .
C35 C 0.1514(5) 0.4732(7) 0.1643(12) 0.069(4) Uani 1 1 d . . . . .
H35A H 0.1524 0.5093 0.1480 0.103 Uiso 1 1 calc R U . . .
H35B H 0.1310 0.4676 0.2283 0.103 Uiso 1 1 calc R U . . .
H35C H 0.1365 0.4550 0.1041 0.103 Uiso 1 1 calc R U . . .
C36 C 0.3161(6) 0.3906(7) 0.0336(16) 0.080(5) Uani 1 1 d . . . . .
H36A H 0.3126 0.4094 -0.0332 0.119 Uiso 1 1 calc R U . . .
H36B H 0.3046 0.3559 0.0228 0.119 Uiso 1 1 calc R U . . .
H36C H 0.3514 0.3905 0.0558 0.119 Uiso 1 1 calc R U . . .
C37 C 0.2952(8) 0.4410(7) 0.4235(15) 0.091(6) Uani 1 1 d . . . . .
H37A H 0.3320 0.4411 0.4199 0.136 Uiso 1 1 calc R U . . .
H37B H 0.2838 0.4113 0.4634 0.136 Uiso 1 1 calc R U . . .
H37C H 0.2835 0.4716 0.4596 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.429(16) . ?
C1 C19 1.459(15) 2_565 ?
C1 S1 1.698(12) . ?
S1 C4 1.733(11) . ?
C2 C3 1.405(17) . ?
C2 H2 0.9300 . ?
S2 C9 1.740(12) . ?
S2 C6 1.745(11) . ?
C3 C4 1.419(18) . ?
C3 H3 0.9300 . ?
S3 C13 1.710(12) . ?
S3 C10 1.747(13) . ?
C4 C5 1.415(16) . ?
S4 C15 1.720(13) . ?
S4 C18 1.767(14) . ?
C9 C10 1.411(17) . ?
C9 C8 1.425(17) . ?
C8 C7 1.335(19) . ?
C8 H8 0.9300 . ?
C7 C6 1.425(18) . ?
C7 H7 0.9300 . ?
C6 C5 1.370(19) . ?
C5 C20 1.458(18) . ?
C10 C11 1.311(18) . ?
C11 C12 1.324(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.513(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.358(18) . ?
C14 C15 1.434(16) . ?
C14 C29 1.534(18) . ?
C15 C16 1.415(17) . ?
C16 C17 1.310(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.449(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(16) . ?
C19 C19 1.43(2) 8_556 ?
C19 C1 1.459(15) 2_565 ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.47(2) . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 C27 1.494(18) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C28 1.48(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C34 1.353(17) . ?
C29 C30 1.405(17) . ?
C30 C31 1.421(18) . ?
C30 C35 1.475(18) . ?
C31 C32 1.379(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.409(18) . ?
C32 C36 1.51(2) . ?
C33 C34 1.352(18) . ?
C33 H33 0.9300 . ?
C34 C37 1.51(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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 C1 C19 128.0(10) . 2_565 ?
C2 C1 S1 111.4(8) . . ?
C19 C1 S1 120.5(8) 2_565 . ?
C1 S1 C4 94.3(6) . . ?
C3 C2 C1 110.7(11) . . ?
C3 C2 H2 124.6 . . ?
C1 C2 H2 124.6 . . ?
C9 S2 C6 93.9(5) . . ?
C2 C3 C4 115.0(11) . . ?
C2 C3 H3 122.5 . . ?
C4 C3 H3 122.5 . . ?
C13 S3 C10 92.1(6) . . ?
C5 C4 C3 124.6(12) . . ?
C5 C4 S1 126.8(11) . . ?
C3 C4 S1 108.3(8) . . ?
C15 S4 C18 93.5(6) . . ?
C10 C9 C8 129.1(11) . . ?
C10 C9 S2 122.2(9) . . ?
C8 C9 S2 108.7(9) . . ?
C7 C8 C9 113.8(11) . . ?
C7 C8 H8 123.1 . . ?
C9 C8 H8 123.1 . . ?
C8 C7 C6 116.6(11) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
C5 C6 C7 126.2(11) . . ?
C5 C6 S2 126.3(9) . . ?
C7 C6 S2 107.0(9) . . ?
C6 C5 C4 123.6(14) . . ?
C6 C5 C20 119.5(10) . . ?
C4 C5 C20 116.8(12) . . ?
C11 C10 C9 131.2(13) . . ?
C11 C10 S3 111.3(10) . . ?
C9 C10 S3 117.5(10) . . ?
C10 C11 C12 117.5(12) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C13 110.9(11) . . ?
C11 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C14 C13 C12 124.5(11) . . ?
C14 C13 S3 127.8(9) . . ?
C12 C13 S3 107.6(9) . . ?
C13 C14 C15 125.0(12) . . ?
C13 C14 C29 121.0(10) . . ?
C15 C14 C29 113.8(10) . . ?
C16 C15 C14 127.3(12) . . ?
C16 C15 S4 107.9(9) . . ?
C14 C15 S4 124.7(10) . . ?
C17 C16 C15 117.6(12) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 113.1(11) . . ?
C16 C17 H17 123.5 . . ?
C18 C17 H17 123.5 . . ?
C19 C18 C17 126.3(12) . . ?
C19 C18 S4 126.0(9) . . ?
C17 C18 S4 107.2(9) . . ?
C18 C19 C19 122.1(12) . 8_556 ?
C18 C19 C1 119.8(11) . 2_565 ?
C19 C19 C1 117.6(12) 8_556 2_565 ?
C21 C20 C25 120.0 . . ?
C21 C20 C5 118.9(9) . . ?
C25 C20 C5 120.9(9) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C26 118.7(10) . . ?
C20 C21 C26 121.3(10) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C27 120.7(14) . . ?
C24 C23 C27 118.8(14) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C28 116.9(9) . . ?
C20 C25 C28 123.0(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 121.9(11) . . ?
C34 C29 C14 120.9(11) . . ?
C30 C29 C14 116.9(10) . . ?
C29 C30 C31 117.6(11) . . ?
C29 C30 C35 120.0(11) . . ?
C31 C30 C35 122.4(12) . . ?
C32 C31 C30 120.3(13) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.4(12) . . ?
C31 C32 C36 121.2(13) . . ?
C33 C32 C36 120.3(13) . . ?
C34 C33 C32 122.0(12) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 119.7(12) . . ?
C33 C34 C37 119.1(12) . . ?
C29 C34 C37 121.2(12) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?

_refine_diff_density_max         0.621
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_mo_akb_1562_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2061866'
loop_
_audit_author_name
_audit_author_address
'Ashok Kumar'
;IISER Pune
India
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H72 S12'
_chemical_formula_sum            'C92 H72 S12'
_chemical_formula_weight         1562.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.11(3)
_cell_length_b                   25.03(6)
_cell_length_c                   28.95(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                90
_cell_volume                     9495(40)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2540
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      15.35

_exptl_crystal_description       black
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.315
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129131
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         25.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             16829
_reflns_number_gt                9215
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1714P)²+48.1387P] 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         16829
_refine_ls_number_parameters     943
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1378
_refine_ls_wR_factor_ref         0.3744
_refine_ls_wR_factor_gt          0.3345
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.064
_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 0.87136(15) 0.62513(9) 0.37444(7) 0.0364(5) Uani 1 1 d . . . . .
S2 S 0.92669(17) 0.59127(10) 0.26444(8) 0.0477(6) Uani 1 1 d . . . . .
S3 S 0.80398(17) 0.58600(10) 0.17138(7) 0.0445(6) Uani 1 1 d . . . . .
S4 S 0.59232(18) 0.74063(9) 0.17698(8) 0.0463(6) Uani 1 1 d . . . . .
S5 S 0.53127(18) 0.82839(9) 0.24378(8) 0.0486(6) Uani 1 1 d . . . . .
S6 S 0.41454(18) 0.82285(9) 0.34963(8) 0.0446(6) Uani 1 1 d . . . . .
S7 S 0.37510(16) 0.73231(9) 0.42283(7) 0.0391(5) Uani 1 1 d . . . . .
S8 S 0.66722(14) 0.63248(9) 0.41904(7) 0.0338(5) Uani 1 1 d . . . . .
S9 S 0.4744(3) 0.55949(15) 0.14750(15) 0.1004(13) Uani 1 1 d . . . . .
S11 S 0.5421(3) 0.55929(19) 0.35857(13) 0.1040(13) Uani 1 1 d . . . . .
C1 C 0.9051(6) 0.6658(3) 0.4218(2) 0.0266(17) Uani 1 1 d . . . . .
C2 C 1.0059(6) 0.6802(3) 0.4172(3) 0.036(2) Uani 1 1 d . . . . .
H2 H 1.0396 0.7014 0.4388 0.043 Uiso 1 1 calc R U . . .
C3 C 1.0540(6) 0.6605(4) 0.3774(3) 0.039(2) Uani 1 1 d . . . . .
H3 H 1.1220 0.6672 0.3705 0.047 Uiso 1 1 calc R U . . .
C4 C 0.9913(6) 0.6304(3) 0.3500(3) 0.036(2) Uani 1 1 d . . . . .
C5 C 1.0167(7) 0.6020(4) 0.3074(3) 0.055(3) Uani 1 1 d . . . . .
C6 C 1.1054(8) 0.5799(6) 0.2956(3) 0.085(4) Uani 1 1 d . . . . .
H6 H 1.1642 0.5832 0.3135 0.103 Uiso 1 1 calc R U . . .
C7 C 1.1026(9) 0.5507(7) 0.2531(4) 0.105(6) Uani 1 1 d . . . . .
H7 H 1.1570 0.5307 0.2421 0.125 Uiso 1 1 calc R U . . .
C8 C 1.0124(7) 0.5554(4) 0.2306(3) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.9891(8) 0.5317(4) 0.1870(3) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.9052(7) 0.5411(4) 0.1592(3) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.8881(7) 0.5185(4) 0.1143(3) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.9315 0.4930 0.1018 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8055(7) 0.5364(4) 0.0913(3) 0.043(2) Uani 1 1 d . . . . .
H12 H 0.7881 0.5243 0.0619 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7466(7) 0.5754(4) 0.1153(3) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.6611(7) 0.6027(4) 0.1036(3) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.6117(6) 0.6405(4) 0.1370(3) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.6460(6) 0.6910(4) 0.1402(3) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.7264(6) 0.7155(4) 0.1132(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.7644 0.6967 0.0916 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7412(6) 0.7664(4) 0.1218(3) 0.043(2) Uani 1 1 d . . . . .
H18 H 0.7904 0.7862 0.1063 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6763(7) 0.7903(4) 0.1569(3) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.6799(7) 0.8411(4) 0.1726(3) 0.052(3) Uani 1 1 d . . . . .
C21 C 0.6232(8) 0.8621(4) 0.2113(3) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.6332(10) 0.9125(5) 0.2295(4) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.6800 0.9371 0.2181 0.094 Uiso 1 1 calc R U . . .
C23 C 0.5671(9) 0.9244(4) 0.2669(4) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.5647 0.9577 0.2811 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5074(8) 0.8822(4) 0.2798(4) 0.062(3) Uani 1 1 d . . . . .
C25 C 0.4341(8) 0.8808(4) 0.3169(3) 0.053(3) Uani 1 1 d . . . . .
C26 C 0.3744(7) 0.9211(4) 0.3341(3) 0.053(3) Uani 1 1 d . . . . .
H26 H 0.3755 0.9555 0.3218 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3128(8) 0.9074(4) 0.3705(4) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.2683 0.9313 0.3845 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3236(7) 0.8532(4) 0.3847(3) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.2645(6) 0.8275(4) 0.4212(3) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.2784(6) 0.7783(3) 0.4388(3) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.2149(6) 0.7541(4) 0.4737(3) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.1604 0.7719 0.4871 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2408(6) 0.7035(4) 0.4854(3) 0.038(2) Uani 1 1 d . . . . .
H32 H 0.2062 0.6843 0.5079 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3252(6) 0.6818(3) 0.4605(3) 0.0334(19) Uani 1 1 d . . . . .
C34 C 0.3646(6) 0.6310(4) 0.4602(3) 0.037(2) Uani 1 1 d . . . . .
C35 C 0.4583(6) 0.6192(3) 0.4326(3) 0.0354(19) Uani 1 1 d . . . . .
C36 C 0.5496(6) 0.6390(3) 0.4489(3) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.5697(6) 0.6676(3) 0.4915(3) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.5183 0.6755 0.5125 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6678(6) 0.6821(3) 0.4989(3) 0.0348(19) Uani 1 1 d . . . . .
H38 H 0.6890 0.7002 0.5252 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7371(6) 0.6671(3) 0.4625(3) 0.0307(18) Uani 1 1 d . . . . .
C40 C 0.8379(6) 0.6791(3) 0.4598(3) 0.0307(18) Uani 1 1 d . . . . .
C41 C 0.8875(6) 0.7094(3) 0.4974(3) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.9471(6) 0.6825(5) 0.5303(3) 0.052(3) Uani 1 1 d . . . . .
C43 C 0.9946(8) 0.7143(7) 0.5646(4) 0.089(5) Uani 1 1 d . . . . .
H43 H 1.0361 0.6980 0.5866 0.107 Uiso 1 1 calc R U . . .
C44 C 0.9807(10) 0.7704(8) 0.5664(5) 0.092(5) Uani 1 1 d . . . . .
C45 C 0.9222(10) 0.7933(6) 0.5329(5) 0.084(4) Uani 1 1 d . . . . .
H45 H 0.9143 0.8302 0.5336 0.101 Uiso 1 1 calc R U . . .
C46 C 0.8741(7) 0.7658(4) 0.4983(3) 0.052(3) Uani 1 1 d . . . . .
C47 C 0.9585(7) 0.6240(5) 0.5288(3) 0.061(3) Uani 1 1 d . . . . .
H47A H 1.0115 0.6133 0.5498 0.091 Uiso 1 1 calc R U . . .
H47B H 0.9761 0.6132 0.4980 0.091 Uiso 1 1 calc R U . . .
H47C H 0.8954 0.6075 0.5375 0.091 Uiso 1 1 calc R U . . .
C48 C 1.0367(13) 0.7991(11) 0.6043(7) 0.198(13) Uani 1 1 d . . . . .
H48A H 1.0871 0.7758 0.6175 0.297 Uiso 1 1 calc R U . . .
H48B H 0.9892 0.8097 0.6277 0.297 Uiso 1 1 calc R U . . .
H48C H 1.0694 0.8303 0.5918 0.297 Uiso 1 1 calc R U . . .
C49 C 0.8074(9) 0.7938(4) 0.4642(5) 0.076(4) Uani 1 1 d . . . . .
H49A H 0.8297 0.7856 0.4334 0.114 Uiso 1 1 calc R U . . .
H49B H 0.8113 0.8317 0.4691 0.114 Uiso 1 1 calc R U . . .
H49C H 0.7382 0.7821 0.4680 0.114 Uiso 1 1 calc R U . . .
C50 C 1.0674(5) 0.4924(3) 0.1699(3) 0.067(3) Uani 1 1 d G U . . .
C51 C 1.0658(6) 0.4402(3) 0.1864(3) 0.077(3) Uani 1 1 d G U . . .
C52 C 1.1432(7) 0.4049(3) 0.1746(3) 0.098(4) Uani 1 1 d G U . . .
H52 H 1.1422 0.3700 0.1856 0.118 Uiso 1 1 calc R U . . .
C53 C 1.2223(6) 0.4218(3) 0.1462(3) 0.107(5) Uani 1 1 d G U . . .
C54 C 1.2239(5) 0.4739(4) 0.1298(3) 0.087(4) Uani 1 1 d G U . . .
H54 H 1.2768 0.4852 0.1108 0.105 Uiso 1 1 calc R U . . .
C55 C 1.1464(6) 0.5092(3) 0.1416(3) 0.077(3) Uani 1 1 d G U . . .
C56 C 0.9831(11) 0.4222(5) 0.2181(5) 0.093(4) Uani 1 1 d . U . . .
H56A H 0.9785 0.4463 0.2438 0.139 Uiso 1 1 calc R U . . .
H56B H 0.9984 0.3869 0.2292 0.139 Uiso 1 1 calc R U . . .
H56C H 0.9193 0.4217 0.2017 0.139 Uiso 1 1 calc R U . . .
C57 C 1.3112(13) 0.3854(7) 0.1307(6) 0.125(6) Uani 1 1 d . U . . .
H57A H 1.3190 0.3565 0.1521 0.188 Uiso 1 1 calc R U . . .
H57B H 1.3731 0.4059 0.1297 0.188 Uiso 1 1 calc R U . . .
H57C H 1.2966 0.3714 0.1005 0.188 Uiso 1 1 calc R U . . .
C58 C 1.1517(10) 0.5631(6) 0.1241(5) 0.092(4) Uani 1 1 d . U . . .
H58A H 1.1449 0.5879 0.1492 0.138 Uiso 1 1 calc R U . . .
H58B H 1.0976 0.5687 0.1022 0.138 Uiso 1 1 calc R U . . .
H58C H 1.2162 0.5685 0.1092 0.138 Uiso 1 1 calc R U . . .
C63 C 0.5250(8) 0.6185(4) 0.1616(3) 0.054(3) Uani 1 1 d . U . . .
C64 C 0.4581(11) 0.6427(6) 0.1979(5) 0.101(4) Uani 1 1 d . U . . .
H64 H 0.4623 0.6774 0.2090 0.121 Uiso 1 1 calc R U . . .
C65 C 0.3870(13) 0.6032(7) 0.2123(6) 0.131(7) Uani 1 1 d . . . . .
H65 H 0.3470 0.6076 0.2385 0.157 Uiso 1 1 calc R U . . .
C66 C 0.3812(9) 0.5609(5) 0.1870(5) 0.082(4) Uani 1 1 d . . . . .
H66 H 0.3317 0.5345 0.1902 0.099 Uiso 1 1 calc R U . . .
C67 C 0.7552(6) 0.8799(3) 0.1517(3) 0.073(3) Uani 1 1 d G . . . .
C68 C 0.8567(7) 0.8803(3) 0.1658(3) 0.084(4) Uani 1 1 d G U . . .
C69 C 0.9228(5) 0.9191(4) 0.1490(3) 0.099(4) Uani 1 1 d G U . . .
H69 H 0.9907 0.9194 0.1584 0.118 Uiso 1 1 calc R U . . .
C70 C 0.8873(6) 0.9574(3) 0.1181(3) 0.091(4) Uani 1 1 d G U . . .
C71 C 0.7858(7) 0.9570(3) 0.1040(3) 0.086(4) Uani 1 1 d G U . . .
H71 H 0.7621 0.9826 0.0833 0.103 Uiso 1 1 calc R U . . .
C72 C 0.7197(5) 0.9182(3) 0.1208(3) 0.073(3) Uani 1 1 d G U . . .
C73 C 0.8971(11) 0.8368(6) 0.1978(5) 0.108(5) Uani 1 1 d . U . . .
H73A H 0.9670 0.8441 0.2055 0.162 Uiso 1 1 calc R U . . .
H73B H 0.8926 0.8028 0.1825 0.162 Uiso 1 1 calc R U . . .
H73C H 0.8571 0.8360 0.2255 0.162 Uiso 1 1 calc R U . . .
C74 C 0.9599(12) 0.9994(7) 0.0969(6) 0.123(5) Uani 1 1 d . U . . .
H74A H 1.0136 1.0073 0.1185 0.184 Uiso 1 1 calc R U . . .
H74B H 0.9224 1.0314 0.0901 0.184 Uiso 1 1 calc R U . . .
H74C H 0.9887 0.9855 0.0689 0.184 Uiso 1 1 calc R U . . .
C75 C 0.6111(10) 0.9184(5) 0.1032(4) 0.085(4) Uani 1 1 d . U . . .
H75A H 0.5993 0.9502 0.0854 0.128 Uiso 1 1 calc R U . . .
H75B H 0.5651 0.9176 0.1289 0.128 Uiso 1 1 calc R U . . .
H75C H 0.5999 0.8875 0.0841 0.128 Uiso 1 1 calc R U . . .
C76 C 0.1752(7) 0.8582(3) 0.4364(3) 0.041(2) Uani 1 1 d . . . . .
C77 C 0.0844(7) 0.8539(3) 0.4115(3) 0.046(2) Uani 1 1 d . . . . .
C78 C -0.0034(8) 0.8813(4) 0.4260(3) 0.052(2) Uani 1 1 d . . . . .
H78 H -0.0642 0.8783 0.4095 0.062 Uiso 1 1 calc R U . . .
C79 C 0.0021(7) 0.9136(3) 0.4661(3) 0.046(2) Uani 1 1 d . . . . .
C80 C 0.0906(9) 0.9162(4) 0.4904(3) 0.056(3) Uani 1 1 d . . . . .
H80 H 0.0922 0.9361 0.5175 0.067 Uiso 1 1 calc R U . . .
C81 C 0.1794(8) 0.8903(4) 0.4763(3) 0.049(2) Uani 1 1 d . . . . .
C82 C 0.0755(7) 0.8172(4) 0.3688(3) 0.053(2) Uani 1 1 d . . . . .
H82A H 0.1223 0.8290 0.3455 0.079 Uiso 1 1 calc R U . . .
H82B H 0.0072 0.8187 0.3568 0.079 Uiso 1 1 calc R U . . .
H82C H 0.0916 0.7811 0.3775 0.079 Uiso 1 1 calc R U . . .
C83 C -0.0955(9) 0.9423(4) 0.4805(4) 0.077(4) Uani 1 1 d . . . . .
H83A H -0.1483 0.9165 0.4861 0.116 Uiso 1 1 calc R U . . .
H83B H -0.1168 0.9661 0.4563 0.116 Uiso 1 1 calc R U . . .
H83C H -0.0829 0.9624 0.5082 0.116 Uiso 1 1 calc R U . . .
C84 C 0.2760(9) 0.8971(5) 0.5038(4) 0.075(3) Uani 1 1 d . . . . .
H84A H 0.3312 0.9053 0.4834 0.112 Uiso 1 1 calc R U . . .
H84B H 0.2907 0.8645 0.5201 0.112 Uiso 1 1 calc R U . . .
H84C H 0.2676 0.9257 0.5256 0.112 Uiso 1 1 calc R U . . .
C85 C 0.3165(6) 0.5886(3) 0.4846(3) 0.049(2) Uani 1 1 d D U . . .
C86 C 0.2118(5) 0.5775(3) 0.5014(3) 0.0302(17) Uani 1 1 d D U . . .
H86 H 0.1619 0.6039 0.5023 0.036 Uiso 1 1 calc R U . . .
C87 C 0.1934(11) 0.5278(5) 0.5150(5) 0.118(5) Uani 1 1 d D U . . .
H87 H 0.1293 0.5119 0.5157 0.141 Uiso 1 1 calc R U . . .
C88 C 0.2814(10) 0.5037(6) 0.5276(5) 0.110(5) Uani 1 1 d D U . . .
H88 H 0.2854 0.4731 0.5458 0.132 Uiso 1 1 calc R U . . .
S12 S 0.3839(3) 0.53658(17) 0.50564(14) 0.1064(13) Uani 1 1 d D . . . .
C89 C 0.4452(7) 0.5891(4) 0.3909(3) 0.046(2) Uani 1 1 d . U . . .
C90 C 0.3429(6) 0.5848(3) 0.3678(3) 0.0367(19) Uani 1 1 d . U . . .
H90 H 0.2820 0.6016 0.3754 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3637(8) 0.5464(5) 0.3293(4) 0.082(4) Uani 1 1 d . . . . .
H91 H 0.3114 0.5322 0.3113 0.099 Uiso 1 1 calc R U . . .
C92 C 0.4634(9) 0.5332(6) 0.3220(4) 0.087(4) Uani 1 1 d . . . . .
H92 H 0.4841 0.5110 0.2980 0.105 Uiso 1 1 calc R U . . .
C59 C 0.6149(7) 0.5994(4) 0.0556(3) 0.069(3) Uani 1 1 d D . . . .
C62 C 0.5393(12) 0.6244(6) -0.0173(5) 0.113(5) Uani 1 1 d D U . . .
H62 H 0.5073 0.6461 -0.0391 0.136 Uiso 1 1 calc R U . A 1
C61 C 0.5596(11) 0.5724(6) -0.0197(5) 0.110(5) Uani 1 1 d D U . . .
H61 H 0.5478 0.5533 -0.0468 0.133 Uiso 1 1 calc R U . B 1
C60 C 0.5768(12) 0.6377(6) 0.0249(5) 0.013(4) Uani 0.5 1 d D U P C 1
H60 H 0.5771 0.6735 0.0336 0.016 Uiso 0.5 1 calc R U P C 1
S10 S 0.6070(8) 0.5424(4) 0.0273(4) 0.131(4) Uani 0.5 1 d D U P C 1
S10' S 0.5653(6) 0.6558(3) 0.0319(2) 0.067(2) Uani 0.5 1 d D U P C 2
C60' C 0.6205(10) 0.5645(6) 0.0168(4) 0.017(3) Uani 0.5 1 d D U P C 2
H60' H 0.6666 0.5363 0.0169 0.020 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C4 1.732(9) . ?
S1 C1 1.763(8) . ?
S2 C5 1.732(11) . ?
S2 C8 1.743(9) . ?
S3 C10 1.776(9) . ?
S3 C13 1.807(9) . ?
S4 C19 1.762(9) . ?
S4 C16 1.782(9) . ?
S5 C24 1.733(12) . ?
S5 C21 1.749(9) . ?
S6 C28 1.744(10) . ?
S6 C25 1.752(9) . ?
S7 C30 1.774(9) . ?
S7 C33 1.794(8) . ?
S8 C39 1.778(8) . ?
S8 C36 1.778(9) . ?
S9 C63 1.669(11) . ?
S9 C66 1.678(13) . ?
S11 C92 1.613(13) . ?
S11 C89 1.747(10) . ?
C1 C2 1.377(11) . ?
C1 C40 1.452(11) . ?
C2 C3 1.405(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.462(13) . ?
C5 C6 1.334(13) . ?
C6 C7 1.431(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(14) . ?
C9 C10 1.380(13) . ?
C9 C50 1.506(11) . ?
C10 C11 1.434(13) . ?
C11 C12 1.345(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.354(12) . ?
C14 C15 1.501(13) . ?
C14 C59 1.515(13) . ?
C15 C16 1.344(13) . ?
C15 C63 1.453(13) . ?
C16 C17 1.453(12) . ?
C17 C18 1.312(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.457(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.350(14) . ?
C20 C21 1.446(13) . ?
C20 C67 1.512(10) . ?
C21 C22 1.372(15) . ?
C22 C23 1.421(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.442(14) . ?
C25 C26 1.373(13) . ?
C26 C27 1.374(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.425(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.462(12) . ?
C29 C30 1.346(12) . ?
C29 C76 1.467(12) . ?
C30 C31 1.446(12) . ?
C31 C32 1.351(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.431(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(12) . ?
C34 C85 1.423(12) . ?
C34 C35 1.497(11) . ?
C35 C36 1.377(12) . ?
C35 C89 1.434(12) . ?
C36 C37 1.449(12) . ?
C37 C38 1.352(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.442(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.358(11) . ?
C40 C41 1.474(11) . ?
C41 C42 1.402(13) . ?
C41 C46 1.424(14) . ?
C42 C43 1.416(16) . ?
C42 C47 1.470(15) . ?
C43 C44 1.42(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.36(2) . ?
C44 C48 1.501(19) . ?
C45 C46 1.367(16) . ?
C45 H45 0.9300 . ?
C46 C49 1.490(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.493(15) . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 C57 1.547(16) . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C58 1.441(15) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C63 C64 1.499(17) . ?
C64 C65 1.422(18) . ?
C64 H64 0.9300 . ?
C65 C66 1.289(19) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 C73 1.523(16) . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 C74 1.545(16) . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 C75 1.510(15) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.393(13) . ?
C76 C81 1.409(13) . ?
C77 C78 1.406(13) . ?
C77 C82 1.544(13) . ?
C78 C79 1.415(13) . ?
C78 H78 0.9300 . ?
C79 C80 1.355(14) . ?
C79 C83 1.529(13) . ?
C80 C81 1.394(14) . ?
C80 H80 0.9300 . ?
C81 C84 1.503(14) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.485(10) . ?
C85 S12 1.686(9) . ?
C86 C87 1.328(13) . ?
C86 H86 0.9300 . ?
C87 C88 1.350(14) . ?
C87 H87 0.9300 . ?
C88 S12 1.702(13) . ?
C88 H88 0.9300 . ?
C89 C90 1.499(12) . ?
C90 C91 1.498(15) . ?
C90 H90 0.9300 . ?
C91 C92 1.365(16) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C59 C60 1.399(14) . ?
C59 C60' 1.425(14) . ?
C59 S10 1.650(13) . ?
C59 S10' 1.697(12) . ?
C62 C61 1.329(14) . ?
C62 C60 1.356(15) . ?
C62 S10' 1.660(13) . ?
C62 H62 0.9300 . ?
C61 C60' 1.337(14) . ?
C61 S10 1.671(14) . ?
C61 H61 0.9300 . ?
C60 H60 0.9300 . ?
C60' H60' 0.9300 . ?

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
C4 S1 C1 92.8(4) . . ?
C5 S2 C8 92.6(5) . . ?
C10 S3 C13 92.1(4) . . ?
C19 S4 C16 92.7(5) . . ?
C24 S5 C21 94.3(5) . . ?
C28 S6 C25 93.3(5) . . ?
C30 S7 C33 92.0(4) . . ?
C39 S8 C36 93.2(4) . . ?
C63 S9 C66 96.0(6) . . ?
C92 S11 C89 93.4(6) . . ?
C2 C1 C40 126.8(7) . . ?
C2 C1 S1 108.3(6) . . ?
C40 C1 S1 124.8(5) . . ?
C1 C2 C3 115.0(7) . . ?
C1 C2 H2 122.5 . . ?
C3 C2 H2 122.5 . . ?
C4 C3 C2 113.5(7) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C5 128.3(8) . . ?
C3 C4 S1 110.4(6) . . ?
C5 C4 S1 121.2(7) . . ?
C6 C5 C4 128.3(9) . . ?
C6 C5 S2 110.1(8) . . ?
C4 C5 S2 121.6(7) . . ?
C5 C6 C7 114.4(10) . . ?
C5 C6 H6 122.8 . . ?
C7 C6 H6 122.8 . . ?
C8 C7 C6 112.9(9) . . ?
C8 C7 H7 123.6 . . ?
C6 C7 H7 123.6 . . ?
C7 C8 C9 125.0(9) . . ?
C7 C8 S2 109.8(8) . . ?
C9 C8 S2 125.1(7) . . ?
C10 C9 C8 127.7(8) . . ?
C10 C9 C50 117.6(8) . . ?
C8 C9 C50 114.7(8) . . ?
C9 C10 C11 125.6(8) . . ?
C9 C10 S3 125.9(7) . . ?
C11 C10 S3 108.4(7) . . ?
C12 C11 C10 116.1(9) . . ?
C12 C11 H11 121.9 . . ?
C10 C11 H11 121.9 . . ?
C11 C12 C13 115.0(8) . . ?
C11 C12 H12 122.5 . . ?
C13 C12 H12 122.5 . . ?
C14 C13 C12 132.4(8) . . ?
C14 C13 S3 119.3(7) . . ?
C12 C13 S3 108.4(6) . . ?
C13 C14 C15 121.2(8) . . ?
C13 C14 C59 121.8(8) . . ?
C15 C14 C59 116.8(8) . . ?
C16 C15 C63 125.8(9) . . ?
C16 C15 C14 119.5(8) . . ?
C63 C15 C14 114.6(8) . . ?
C15 C16 C17 127.1(9) . . ?
C15 C16 S4 124.4(7) . . ?
C17 C16 S4 108.5(7) . . ?
C18 C17 C16 114.5(8) . . ?
C18 C17 H17 122.7 . . ?
C16 C17 H17 122.7 . . ?
C17 C18 C19 116.4(8) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 H18 121.8 . . ?
C20 C19 C18 127.0(8) . . ?
C20 C19 S4 125.0(7) . . ?
C18 C19 S4 107.9(7) . . ?
C19 C20 C21 125.9(8) . . ?
C19 C20 C67 119.4(8) . . ?
C21 C20 C67 114.5(8) . . ?
C22 C21 C20 125.6(8) . . ?
C22 C21 S5 107.7(7) . . ?
C20 C21 S5 126.7(7) . . ?
C21 C22 C23 115.2(9) . . ?
C21 C22 H22 122.4 . . ?
C23 C22 H22 122.4 . . ?
C24 C23 C22 113.5(10) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
C23 C24 C25 127.3(10) . . ?
C23 C24 S5 109.2(8) . . ?
C25 C24 S5 123.5(7) . . ?
C26 C25 C24 129.4(9) . . ?
C26 C25 S6 109.1(7) . . ?
C24 C25 S6 121.5(7) . . ?
C25 C26 C27 115.6(9) . . ?
C25 C26 H26 122.2 . . ?
C27 C26 H26 122.2 . . ?
C26 C27 C28 113.6(9) . . ?
C26 C27 H27 123.2 . . ?
C28 C27 H27 123.2 . . ?
C27 C28 C29 125.1(9) . . ?
C27 C28 S6 108.3(7) . . ?
C29 C28 S6 126.5(7) . . ?
C30 C29 C28 127.2(8) . . ?
C30 C29 C76 118.2(7) . . ?
C28 C29 C76 114.4(8) . . ?
C29 C30 C31 124.8(8) . . ?
C29 C30 S7 126.3(6) . . ?
C31 C30 S7 108.9(6) . . ?
C32 C31 C30 115.0(8) . . ?
C32 C31 H31 122.5 . . ?
C30 C31 H31 122.5 . . ?
C31 C32 C33 115.1(7) . . ?
C31 C32 H32 122.5 . . ?
C33 C32 H32 122.5 . . ?
C34 C33 C32 130.3(7) . . ?
C34 C33 S7 120.7(6) . . ?
C32 C33 S7 108.9(6) . . ?
C33 C34 C85 121.4(7) . . ?
C33 C34 C35 119.7(7) . . ?
C85 C34 C35 118.9(8) . . ?
C36 C35 C89 125.3(8) . . ?
C36 C35 C34 117.4(8) . . ?
C89 C35 C34 117.3(7) . . ?
C35 C36 C37 128.5(7) . . ?
C35 C36 S8 123.7(7) . . ?
C37 C36 S8 107.8(6) . . ?
C38 C37 C36 115.7(7) . . ?
C38 C37 H37 122.1 . . ?
C36 C37 H37 122.1 . . ?
C37 C38 C39 114.7(8) . . ?
C37 C38 H38 122.7 . . ?
C39 C38 H38 122.7 . . ?
C40 C39 C38 126.9(7) . . ?
C40 C39 S8 124.4(6) . . ?
C38 C39 S8 108.6(6) . . ?
C39 C40 C1 126.0(7) . . ?
C39 C40 C41 119.8(7) . . ?
C1 C40 C41 114.2(6) . . ?
C42 C41 C46 122.2(9) . . ?
C42 C41 C40 119.8(8) . . ?
C46 C41 C40 117.9(8) . . ?
C41 C42 C43 116.6(12) . . ?
C41 C42 C47 120.9(8) . . ?
C43 C42 C47 122.4(11) . . ?
C44 C43 C42 121.7(13) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C45 C44 C43 117.8(12) . . ?
C45 C44 C48 126.2(19) . . ?
C43 C44 C48 116.0(19) . . ?
C44 C45 C46 124.5(13) . . ?
C44 C45 H45 117.7 . . ?
C46 C45 H45 117.7 . . ?
C45 C46 C41 117.1(11) . . ?
C45 C46 C49 121.1(12) . . ?
C41 C46 C49 121.8(8) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C9 119.3(7) . . ?
C55 C50 C9 120.4(7) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C56 120.5(8) . . ?
C52 C51 C56 119.5(8) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C57 116.1(9) . . ?
C52 C53 C57 123.9(9) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C58 118.1(8) . . ?
C50 C55 C58 121.9(8) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C15 C63 C64 130.7(10) . . ?
C15 C63 S9 121.8(8) . . ?
C64 C63 S9 107.1(8) . . ?
C65 C64 C63 108.2(13) . . ?
C65 C64 H64 125.9 . . ?
C63 C64 H64 125.9 . . ?
C66 C65 C64 116.1(14) . . ?
C66 C65 H65 121.9 . . ?
C64 C65 H65 121.9 . . ?
C65 C66 S9 111.3(10) . . ?
C65 C66 H66 124.4 . . ?
S9 C66 H66 124.4 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C20 120.9(7) . . ?
C72 C67 C20 118.9(7) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C73 119.8(8) . . ?
C67 C68 C73 120.1(8) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C74 118.6(9) . . ?
C69 C70 C74 121.3(9) . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 C75 117.9(7) . . ?
C67 C72 C75 122.1(7) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 119.8(8) . . ?
C77 C76 C29 119.1(8) . . ?
C81 C76 C29 121.1(8) . . ?
C76 C77 C78 120.4(9) . . ?
C76 C77 C82 121.4(8) . . ?
C78 C77 C82 118.1(9) . . ?
C77 C78 C79 119.0(10) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
C80 C79 C78 119.6(9) . . ?
C80 C79 C83 123.5(9) . . ?
C78 C79 C83 116.9(10) . . ?
C79 C80 C81 122.6(9) . . ?
C79 C80 H80 118.7 . . ?
C81 C80 H80 118.7 . . ?
C80 C81 C76 118.5(9) . . ?
C80 C81 C84 119.6(9) . . ?
C76 C81 C84 121.9(9) . . ?
C77 C82 H82A 109.5 . . ?
C77 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C77 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C34 C85 C86 135.5(7) . . ?
C34 C85 S12 121.5(7) . . ?
C86 C85 S12 102.8(6) . . ?
C87 C86 C85 116.2(9) . . ?
C87 C86 H86 121.9 . . ?
C85 C86 H86 121.9 . . ?
C86 C87 C88 110.1(12) . . ?
C86 C87 H87 125.0 . . ?
C88 C87 H87 125.0 . . ?
C87 C88 S12 111.0(11) . . ?
C87 C88 H88 124.5 . . ?
S12 C88 H88 124.5 . . ?
C85 S12 C88 95.5(6) . . ?
C35 C89 C90 121.1(8) . . ?
C35 C89 S11 126.2(7) . . ?
C90 C89 S11 112.5(7) . . ?
C91 C90 C89 102.2(7) . . ?
C91 C90 H90 128.9 . . ?
C89 C90 H90 128.9 . . ?
C92 C91 C90 116.7(9) . . ?
C92 C91 H91 121.7 . . ?
C90 C91 H91 121.7 . . ?
C91 C92 S11 114.2(10) . . ?
C91 C92 H92 122.9 . . ?
S11 C92 H92 122.9 . . ?
C60 C59 C14 133.4(10) . . ?
C60' C59 C14 137.2(9) . . ?
C60 C59 S10 104.8(10) . . ?
C14 C59 S10 121.8(8) . . ?
C60' C59 S10' 102.2(9) . . ?
C14 C59 S10' 118.5(8) . . ?
C61 C62 C60 102.5(14) . . ?
C61 C62 S10' 117.9(12) . . ?
C61 C62 H62 128.7 . . ?
C60 C62 H62 128.7 . . ?
C62 C61 C60' 102.9(14) . . ?
C62 C61 S10 118.1(13) . . ?
C62 C61 H61 120.9 . . ?
S10 C61 H61 120.9 . . ?
C62 C60 C59 122.1(14) . . ?
C62 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C59 S10 C61 92.2(9) . . ?
C62 S10' C59 91.8(8) . . ?
C61 C60' C59 120.0(13) . . ?
C61 C60' H60' 120.0 . . ?
C59 C60' H60' 120.0 . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.113

_vrf_PLAT602_mo_akb_1562_0m_a_sqd 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Check
RESPONSE: ... SQUEEZE used to remove  CHCl3 molecules that could not be modeled properly.
;

_shelxl_version_number           2013-3

