# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1405366'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            1b
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H170.52 Cl9.78 S4'
_chemical_formula_weight         2328.29

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   42.616(7)
_cell_length_b                   17.397(3)
_cell_length_c                   18.769(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.476(3)
_cell_angle_gamma                90
_cell_volume                     13763(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    21670
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      31.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             4963
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            46511
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             12020
_reflns_number_gt                10081
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.1079P)²+20.5980P] 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         12020
_refine_ls_number_parameters     845
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_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
C1 C 0.32080(5) 0.32232(12) -0.02287(11) 0.0156(4) Uani 1 1 d . . . . .
C2 C 0.35122(5) 0.29966(12) 0.01038(11) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.35267(5) 0.23917(12) 0.05724(11) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.32396(5) 0.20267(12) 0.06575(11) 0.0159(4) Uani 1 1 d . . . . .
C5 C 0.28591(5) 0.10845(12) 0.09641(11) 0.0168(4) Uani 1 1 d . . . . .
C6 C 0.27288(5) 0.04669(12) 0.12987(11) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.24066(5) 0.04669(12) 0.13018(11) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.22316(5) 0.10474(12) 0.09003(11) 0.0166(4) Uani 1 1 d . . . . .
C9 C 0.29104(5) 0.29069(12) -0.01122(11) 0.0145(4) Uani 1 1 d . . . . .
C10 C 0.29269(5) 0.22472(12) 0.03517(11) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.26946(5) 0.16942(12) 0.05738(11) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.23527(5) 0.16522(12) 0.05089(11) 0.0149(4) Uani 1 1 d . . . . .
C13 C 0.38100(5) 0.33800(12) -0.00531(12) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.40224(5) 0.36811(13) 0.05182(13) 0.0215(5) Uani 1 1 d . . . . .
H1 H 0.3964 0.3697 0.0987 0.026 Uiso 1 1 calc R U . . .
C15 C 0.43177(5) 0.39572(13) 0.04111(13) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.43953(6) 0.39387(14) -0.02904(14) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.4596 0.4132 -0.0371 0.032 Uiso 1 1 calc R U . . .
C17 C 0.41885(5) 0.36471(13) -0.08730(13) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.38929(5) 0.33702(13) -0.07384(12) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.3747 0.3172 -0.1126 0.026 Uiso 1 1 calc R U . . .
C19 C 0.45572(6) 0.42489(16) 0.10490(15) 0.0330(6) Uani 1 1 d . . . . .
C20 C 0.44354(15) 0.4198(5) 0.1768(3) 0.0564(17) Uani 0.680(9) 1 d . . P A 1
H13 H 0.4397 0.3658 0.1879 0.085 Uiso 0.680(9) 1 calc R U P A 1
H14 H 0.4237 0.4487 0.1744 0.085 Uiso 0.680(9) 1 calc R U P A 1
H15 H 0.4594 0.4415 0.2147 0.085 Uiso 0.680(9) 1 calc R U P A 1
C21 C 0.48672(13) 0.3821(5) 0.1091(4) 0.081(3) Uani 0.680(9) 1 d . . P A 1
H16 H 0.5019 0.4030 0.1486 0.121 Uiso 0.680(9) 1 calc R U P A 1
H17 H 0.4952 0.3880 0.0636 0.121 Uiso 0.680(9) 1 calc R U P A 1
H18 H 0.4832 0.3275 0.1179 0.121 Uiso 0.680(9) 1 calc R U P A 1
C22 C 0.46174(18) 0.5126(4) 0.0937(4) 0.071(2) Uani 0.680(9) 1 d . . P A 1
H19 H 0.4765 0.5323 0.1345 0.107 Uiso 0.680(9) 1 calc R U P A 1
H20 H 0.4416 0.5406 0.0903 0.107 Uiso 0.680(9) 1 calc R U P A 1
H21 H 0.4708 0.5199 0.0491 0.107 Uiso 0.680(9) 1 calc R U P A 1
C23 C 0.42765(6) 0.35844(16) -0.16391(14) 0.0318(6) Uani 1 1 d . . . . .
C24 C 0.43003(8) 0.27226(18) -0.18203(17) 0.0448(7) Uani 1 1 d . . . . .
H22 H 0.4354 0.2667 -0.2308 0.067 Uiso 1 1 calc R U . . .
H23 H 0.4096 0.2472 -0.1795 0.067 Uiso 1 1 calc R U . . .
H24 H 0.4466 0.2482 -0.1474 0.067 Uiso 1 1 calc R U . . .
C25 C 0.45946(8) 0.3960(2) -0.17035(17) 0.0490(8) Uani 1 1 d . . . . .
H25 H 0.4636 0.3921 -0.2202 0.074 Uiso 1 1 calc R U . . .
H26 H 0.4764 0.3697 -0.1384 0.074 Uiso 1 1 calc R U . . .
H27 H 0.4589 0.4502 -0.1566 0.074 Uiso 1 1 calc R U . . .
C26 C 0.40176(7) 0.39545(19) -0.21824(16) 0.0444(7) Uani 1 1 d . . . . .
H28 H 0.4001 0.4502 -0.2070 0.067 Uiso 1 1 calc R U . . .
H29 H 0.3814 0.3701 -0.2156 0.067 Uiso 1 1 calc R U . . .
H30 H 0.4072 0.3898 -0.2669 0.067 Uiso 1 1 calc R U . . .
C27 C 0.38303(5) 0.20622(12) 0.09566(12) 0.0186(4) Uani 1 1 d . . . . .
C28 C 0.38883(5) 0.20676(13) 0.17060(12) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.3741 0.2309 0.1968 0.026 Uiso 1 1 calc R U . . .
C29 C 0.41595(6) 0.17235(14) 0.20757(13) 0.0276(5) Uani 1 1 d . . . . .
C30 C 0.43704(6) 0.13734(15) 0.16701(14) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.4556 0.1137 0.1917 0.037 Uiso 1 1 calc R U . . .
C31 C 0.43192(5) 0.13573(14) 0.09219(14) 0.0271(5) Uani 1 1 d . . . . .
C32 C 0.40463(5) 0.17151(13) 0.05703(13) 0.0225(5) Uani 1 1 d . . . . .
H6 H 0.4007 0.1722 0.0059 0.027 Uiso 1 1 calc R U . . .
C33 C 0.42307(7) 0.17174(18) 0.29026(14) 0.0389(7) Uani 1 1 d . . . . .
C34 C 0.39564(8) 0.2049(2) 0.32501(15) 0.0541(9) Uani 1 1 d . . . . .
H31 H 0.3916 0.2581 0.3088 0.081 Uiso 1 1 calc R U . . .
H32 H 0.4013 0.2040 0.3775 0.081 Uiso 1 1 calc R U . . .
H33 H 0.3765 0.1740 0.3109 0.081 Uiso 1 1 calc R U . . .
C35 C 0.42938(9) 0.0898(2) 0.31704(18) 0.0527(8) Uani 1 1 d . . . . .
H34 H 0.4105 0.0582 0.3022 0.079 Uiso 1 1 calc R U . . .
H35 H 0.4343 0.0899 0.3697 0.079 Uiso 1 1 calc R U . . .
H36 H 0.4474 0.0686 0.2965 0.079 Uiso 1 1 calc R U . . .
C36 C 0.45300(8) 0.2213(2) 0.31403(16) 0.0516(8) Uani 1 1 d . . . . .
H37 H 0.4710 0.1995 0.2940 0.077 Uiso 1 1 calc R U . . .
H38 H 0.4578 0.2217 0.3667 0.077 Uiso 1 1 calc R U . . .
H39 H 0.4492 0.2740 0.2964 0.077 Uiso 1 1 calc R U . . .
C37 C 0.45517(7) 0.09629(18) 0.04818(16) 0.0409(7) Uani 1 1 d . . . . .
C38 C 0.48104(19) 0.0520(5) 0.0951(4) 0.060(2) Uani 0.693(8) 1 d . . P B 1
H40 H 0.4715 0.0103 0.1198 0.089 Uiso 0.693(8) 1 calc R U P B 1
H41 H 0.4926 0.0867 0.1309 0.089 Uiso 0.693(8) 1 calc R U P B 1
H42 H 0.4958 0.0302 0.0650 0.089 Uiso 0.693(8) 1 calc R U P B 1
C39 C 0.47317(13) 0.1643(3) 0.0137(3) 0.0645(18) Uani 0.693(8) 1 d . . P B 1
H43 H 0.4880 0.1425 -0.0162 0.097 Uiso 0.693(8) 1 calc R U P B 1
H44 H 0.4850 0.1953 0.0523 0.097 Uiso 0.693(8) 1 calc R U P B 1
H45 H 0.4576 0.1967 -0.0160 0.097 Uiso 0.693(8) 1 calc R U P B 1
C40 C 0.43814(12) 0.0474(5) -0.0080(4) 0.078(3) Uani 0.693(8) 1 d . . P B 1
H46 H 0.4534 0.0197 -0.0326 0.117 Uiso 0.693(8) 1 calc R U P B 1
H47 H 0.4246 0.0794 -0.0429 0.117 Uiso 0.693(8) 1 calc R U P B 1
H48 H 0.4250 0.0105 0.0138 0.117 Uiso 0.693(8) 1 calc R U P B 1
C41 C 0.29477(5) -0.01257(13) 0.16669(12) 0.0207(5) Uani 1 1 d . . . . .
C42 C 0.29949(5) -0.01888(13) 0.24128(13) 0.0238(5) Uani 1 1 d . . . . .
H7 H 0.2881 0.0135 0.2691 0.029 Uiso 1 1 calc R U . . .
C43 C 0.32092(6) -0.07257(15) 0.27560(13) 0.0287(5) Uani 1 1 d . . . . .
C44 C 0.33723(6) -0.11889(16) 0.23305(15) 0.0360(6) Uani 1 1 d . . . . .
H8 H 0.3518 -0.1557 0.2561 0.043 Uiso 1 1 calc R U . . .
C45 C 0.33318(7) -0.11382(15) 0.15854(15) 0.0350(6) Uani 1 1 d . . . . .
C46 C 0.31141(6) -0.05994(14) 0.12584(13) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.3079 -0.0556 0.0748 0.032 Uiso 1 1 calc R U . . .
C47 C 0.32613(7) -0.07782(18) 0.35786(15) 0.0395(7) Uani 1 1 d . . . . .
C48 C 0.29473(11) -0.0829(4) 0.3861(2) 0.110(2) Uani 1 1 d . . . . .
H49 H 0.2986 -0.0889 0.4386 0.165 Uiso 1 1 calc R U . . .
H50 H 0.2828 -0.1274 0.3644 0.165 Uiso 1 1 calc R U . . .
H51 H 0.2825 -0.0359 0.3735 0.165 Uiso 1 1 calc R U . . .
C49 C 0.34466(11) -0.1486(3) 0.3857(2) 0.0811(14) Uani 1 1 d . . . . .
H52 H 0.3652 -0.1488 0.3681 0.122 Uiso 1 1 calc R U . . .
H53 H 0.3327 -0.1947 0.3684 0.122 Uiso 1 1 calc R U . . .
H54 H 0.3481 -0.1481 0.4384 0.122 Uiso 1 1 calc R U . . .
C50 C 0.3457(2) -0.0097(3) 0.3868(2) 0.140(3) Uani 1 1 d . . . . .
H55 H 0.3534 -0.0175 0.4381 0.210 Uiso 1 1 calc R U . . .
H56 H 0.3326 0.0369 0.3806 0.210 Uiso 1 1 calc R U . . .
H57 H 0.3638 -0.0041 0.3606 0.210 Uiso 1 1 calc R U . . .
C51 C 0.35159(10) -0.1640(2) 0.11068(19) 0.0622(10) Uani 1 1 d . . . . .
C52 C 0.36928(13) -0.2281(3) 0.1508(2) 0.0908(17) Uani 1 1 d . . . . .
H114 H 0.3786 -0.2609 0.1170 0.136 Uiso 1 1 calc R U . . .
H115 H 0.3547 -0.2586 0.1752 0.136 Uiso 1 1 calc R U . . .
H116 H 0.3862 -0.2071 0.1866 0.136 Uiso 1 1 calc R U . . .
C53 C 0.3699(2) -0.1157(4) 0.0688(4) 0.163(4) Uani 1 1 d . . . . .
H117 H 0.3871 -0.0909 0.1011 0.244 Uiso 1 1 calc R U . . .
H118 H 0.3561 -0.0763 0.0435 0.244 Uiso 1 1 calc R U . . .
H119 H 0.3789 -0.1473 0.0336 0.244 Uiso 1 1 calc R U . . .
C54 C 0.32763(17) -0.2054(4) 0.0515(3) 0.152(4) Uani 1 1 d . . . . .
H120 H 0.3134 -0.1673 0.0254 0.228 Uiso 1 1 calc R U . . .
H121 H 0.3152 -0.2429 0.0744 0.228 Uiso 1 1 calc R U . . .
H122 H 0.3394 -0.2319 0.0176 0.228 Uiso 1 1 calc R U . . .
C55 C 0.22554(5) -0.01036(13) 0.17408(12) 0.0211(5) Uani 1 1 d . . . . .
C56 C 0.21187(5) 0.01666(14) 0.23251(12) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.2096 0.0704 0.2389 0.029 Uiso 1 1 calc R U . . .
C57 C 0.20154(6) -0.03436(15) 0.28163(13) 0.0279(5) Uani 1 1 d . . . . .
C58 C 0.20527(6) -0.11275(15) 0.26979(15) 0.0327(6) Uani 1 1 d . . . . .
H11 H 0.1988 -0.1481 0.3033 0.039 Uiso 1 1 calc R U . . .
C59 C 0.21803(6) -0.14161(14) 0.21099(14) 0.0290(5) Uani 1 1 d . . . . .
C60 C 0.22824(5) -0.08868(13) 0.16295(13) 0.0249(5) Uani 1 1 d . . . . .
H12 H 0.2371 -0.1066 0.1224 0.030 Uiso 1 1 calc R U . . .
C61 C 0.18809(6) -0.00581(16) 0.34855(14) 0.0333(6) Uani 1 1 d . . . . .
C62 C 0.18115(8) 0.08044(17) 0.34561(16) 0.0422(7) Uani 1 1 d . . . . .
H67 H 0.1665 0.0923 0.3016 0.063 Uiso 1 1 calc R U . . .
H68 H 0.2010 0.1089 0.3455 0.063 Uiso 1 1 calc R U . . .
H69 H 0.1715 0.0954 0.3878 0.063 Uiso 1 1 calc R U . . .
C63 C 0.15724(7) -0.0483(2) 0.35597(18) 0.0488(8) Uani 1 1 d . . . . .
H70 H 0.1491 -0.0302 0.3992 0.073 Uiso 1 1 calc R U . . .
H71 H 0.1614 -0.1036 0.3599 0.073 Uiso 1 1 calc R U . . .
H72 H 0.1415 -0.0381 0.3135 0.073 Uiso 1 1 calc R U . . .
C64 C 0.21277(8) -0.0216(2) 0.41541(16) 0.0497(8) Uani 1 1 d . . . . .
H73 H 0.2323 0.0066 0.4113 0.074 Uiso 1 1 calc R U . . .
H74 H 0.2173 -0.0768 0.4188 0.074 Uiso 1 1 calc R U . . .
H75 H 0.2044 -0.0047 0.4587 0.074 Uiso 1 1 calc R U . . .
C65 C 0.22219(7) -0.22836(15) 0.20076(17) 0.0394(7) Uani 1 1 d . . . . .
C66 C 0.19155(19) -0.2707(3) 0.2055(7) 0.092(3) Uani 0.676(9) 1 d . . P C 1
H76 H 0.1861 -0.2651 0.2542 0.139 Uiso 0.676(9) 1 calc R U P C 1
H77 H 0.1942 -0.3253 0.1951 0.139 Uiso 0.676(9) 1 calc R U P C 1
H78 H 0.1745 -0.2491 0.1704 0.139 Uiso 0.676(9) 1 calc R U P C 1
C67 C 0.24853(17) -0.2571(3) 0.2631(3) 0.0662(19) Uani 0.676(9) 1 d . . P C 1
H79 H 0.2420 -0.2457 0.3098 0.099 Uiso 0.676(9) 1 calc R U P C 1
H80 H 0.2686 -0.2309 0.2595 0.099 Uiso 0.676(9) 1 calc R U P C 1
H81 H 0.2514 -0.3127 0.2586 0.099 Uiso 0.676(9) 1 calc R U P C 1
C68 C 0.23431(16) -0.2495(3) 0.1303(3) 0.0553(17) Uani 0.676(9) 1 d . . P C 1
H82 H 0.2354 -0.3055 0.1261 0.083 Uiso 0.676(9) 1 calc R U P C 1
H83 H 0.2555 -0.2276 0.1304 0.083 Uiso 0.676(9) 1 calc R U P C 1
H84 H 0.2198 -0.2288 0.0894 0.083 Uiso 0.676(9) 1 calc R U P C 1
C69 C 0.38947(7) 0.43842(17) 0.43234(17) 0.0420(7) Uani 1 1 d . . . . .
H112 H 0.3912 0.4947 0.4430 0.050 Uiso 1 1 calc R U . . .
C70 C 0.0430(2) 0.2415(6) 0.4459(6) 0.036(2) Uani 0.257(2) 1 d . . P D 1
H113 H 0.0622 0.2218 0.4777 0.043 Uiso 0.257(2) 1 calc R U P D 1
C71 C 0.0000 0.3485(4) 0.2500 0.107(4) Uani 0.743(2) 2 d DS T P D 2
S1 S 0.31771(2) 0.39936(3) -0.08124(3) 0.01866(15) Uani 1 1 d . . . . .
S2 S 0.32662(2) 0.11658(3) 0.11125(3) 0.01883(15) Uani 1 1 d . . . . .
Cl1 Cl 0.37980(3) 0.39107(7) 0.50858(6) 0.0803(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42622(2) 0.40626(5) 0.41161(5) 0.0546(2) Uani 1 1 d . . . . .
Cl3 Cl 0.35968(2) 0.42451(5) 0.35844(5) 0.0586(2) Uani 1 1 d . . . . .
Cl4 Cl 0.04360(9) 0.2038(2) 0.36217(19) 0.0631(11) Uani 0.257(2) 1 d . . P D 1
Cl5 Cl 0.04473(11) 0.3413(2) 0.4486(3) 0.0907(17) Uani 0.257(2) 1 d . . P D 1
Cl6 Cl 0.00962(7) 0.20938(17) 0.48270(15) 0.0443(8) Uani 0.257(2) 1 d . . P D 1
Cl7 Cl 0.02066(8) 0.3051(2) 0.33871(18) 0.0871(10) Uani 0.3716(10) 1 d D . P D
2
Cl8 Cl 0.03060(6) 0.40951(9) 0.22666(13) 0.1104(8) Uani 0.743(2) 1 d D . P D 2
C72 C 0.4491(3) 0.1114(8) -0.0306(6) 0.055(4) Uani 0.307(8) 1 d . . P B 3
H85 H 0.4514 0.1665 -0.0393 0.082 Uiso 0.307(8) 1 calc R U P B 3
H86 H 0.4275 0.0951 -0.0499 0.082 Uiso 0.307(8) 1 calc R U P B 3
H87 H 0.4644 0.0826 -0.0544 0.082 Uiso 0.307(8) 1 calc R U P B 3
C73 C 0.4865(3) 0.0930(11) 0.0817(9) 0.056(4) Uani 0.307(8) 1 d . . P B 3
H88 H 0.4996 0.0679 0.0495 0.085 Uiso 0.307(8) 1 calc R U P B 3
H89 H 0.4877 0.0634 0.1265 0.085 Uiso 0.307(8) 1 calc R U P B 3
H90 H 0.4944 0.1452 0.0926 0.085 Uiso 0.307(8) 1 calc R U P B 3
C74 C 0.4432(3) -0.0016(7) 0.0494(8) 0.059(4) Uani 0.307(8) 1 d . . P B 3
H91 H 0.4560 -0.0325 0.0208 0.089 Uiso 0.307(8) 1 calc R U P B 3
H92 H 0.4207 -0.0059 0.0290 0.089 Uiso 0.307(8) 1 calc R U P B 3
H93 H 0.4462 -0.0204 0.0992 0.089 Uiso 0.307(8) 1 calc R U P B 3
C75 C 0.4653(3) 0.3519(6) 0.1507(6) 0.060(4) Uani 0.320(9) 1 d . . P A 4
H94 H 0.4749 0.3143 0.1215 0.090 Uiso 0.320(9) 1 calc R U P A 4
H95 H 0.4464 0.3295 0.1666 0.090 Uiso 0.320(9) 1 calc R U P A 4
H96 H 0.4806 0.3659 0.1929 0.090 Uiso 0.320(9) 1 calc R U P A 4
C76 C 0.4824(3) 0.4668(10) 0.0827(6) 0.071(5) Uani 0.320(9) 1 d . U P A 4
H97 H 0.4947 0.4320 0.0565 0.107 Uiso 0.320(9) 1 calc R U P A 4
H98 H 0.4959 0.4868 0.1253 0.107 Uiso 0.320(9) 1 calc R U P A 4
H99 H 0.4743 0.5096 0.0512 0.107 Uiso 0.320(9) 1 calc R U P A 4
C77 C 0.4388(3) 0.4729(14) 0.1534(10) 0.089(7) Uani 0.320(9) 1 d . . P A 4
H100 H 0.4542 0.4939 0.1925 0.134 Uiso 0.320(9) 1 calc R U P A 4
H101 H 0.4233 0.4411 0.1737 0.134 Uiso 0.320(9) 1 calc R U P A 4
H102 H 0.4278 0.5152 0.1257 0.134 Uiso 0.320(9) 1 calc R U P A 4
C78 C 0.2038(4) -0.2466(5) 0.1232(6) 0.067(5) Uani 0.324(9) 1 d . . P C 5
H103 H 0.2119 -0.2136 0.0876 0.100 Uiso 0.324(9) 1 calc R U P C 5
H104 H 0.1811 -0.2370 0.1223 0.100 Uiso 0.324(9) 1 calc R U P C 5
H105 H 0.2071 -0.3007 0.1114 0.100 Uiso 0.324(9) 1 calc R U P C 5
C79 C 0.2556(3) -0.2455(7) 0.2023(12) 0.092(7) Uani 0.324(9) 1 d . . P C 5
H106 H 0.2643 -0.2132 0.1671 0.138 Uiso 0.324(9) 1 calc R U P C 5
H107 H 0.2582 -0.2997 0.1903 0.138 Uiso 0.324(9) 1 calc R U P C 5
H108 H 0.2671 -0.2351 0.2506 0.138 Uiso 0.324(9) 1 calc R U P C 5
C80 C 0.2053(4) -0.2762(7) 0.2513(6) 0.054(4) Uani 0.324(9) 1 d . . P C 5
H109 H 0.2054 -0.3303 0.2370 0.082 Uiso 0.324(9) 1 calc R U P C 5
H110 H 0.1833 -0.2584 0.2486 0.082 Uiso 0.324(9) 1 calc R U P C 5
H111 H 0.2162 -0.2705 0.3007 0.082 Uiso 0.324(9) 1 calc R U P C 5


_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 1.409(3) . ?
C1 C9 1.429(3) . ?
C1 S1 1.724(2) . ?
C2 C3 1.367(3) . ?
C2 C13 1.501(3) . ?
C3 C4 1.408(3) . ?
C3 C27 1.499(3) . ?
C4 C10 1.424(3) . ?
C4 S2 1.720(2) . ?
C5 C6 1.400(3) . ?
C5 C11 1.415(3) . ?
C5 S2 1.722(2) . ?
C6 C7 1.374(3) . ?
C6 C41 1.490(3) . ?
C7 C8 1.406(3) . ?
C7 C55 1.495(3) . ?
C8 C12 1.423(3) . ?
C8 S1 1.727(2) 7 ?
C9 C10 1.436(3) . ?
C9 C12 1.468(3) 7 ?
C10 C11 1.484(3) . ?
C11 C12 1.446(3) . ?
C12 C9 1.468(3) 7 ?
C13 C18 1.383(3) . ?
C13 C14 1.399(3) . ?
C14 C15 1.389(3) . ?
C14 H1 0.9500 . ?
C15 C16 1.404(4) . ?
C15 C19 1.540(3) . ?
C16 C17 1.395(3) . ?
C16 H2 0.9500 . ?
C17 C18 1.406(3) . ?
C17 C23 1.542(3) . ?
C18 H3 0.9500 . ?
C19 C76 1.461(10) . ?
C19 C77 1.496(13) . ?
C19 C21 1.508(6) . ?
C19 C20 1.519(6) . ?
C19 C75 1.554(10) . ?
C19 C22 1.567(6) . ?
C20 H13 0.9800 . ?
C20 H14 0.9800 . ?
C20 H15 0.9800 . ?
C21 H16 0.9800 . ?
C21 H17 0.9800 . ?
C21 H18 0.9800 . ?
C22 H19 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C23 C25 1.526(4) . ?
C23 C26 1.530(4) . ?
C23 C24 1.544(4) . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C24 H24 0.9800 . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 C32 1.391(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.392(3) . ?
C28 H4 0.9500 . ?
C29 C30 1.400(4) . ?
C29 C33 1.537(4) . ?
C30 C31 1.389(4) . ?
C30 H5 0.9500 . ?
C31 C32 1.396(3) . ?
C31 C37 1.541(3) . ?
C32 H6 0.9500 . ?
C33 C35 1.522(4) . ?
C33 C34 1.533(4) . ?
C33 C36 1.550(4) . ?
C34 H31 0.9800 . ?
C34 H32 0.9800 . ?
C34 H33 0.9800 . ?
C35 H34 0.9800 . ?
C35 H35 0.9800 . ?
C35 H36 0.9800 . ?
C36 H37 0.9800 . ?
C36 H38 0.9800 . ?
C36 H39 0.9800 . ?
C37 C73 1.392(15) . ?
C37 C40 1.461(6) . ?
C37 C72 1.486(11) . ?
C37 C38 1.517(7) . ?
C37 C39 1.597(6) . ?
C37 C74 1.780(12) . ?
C38 H40 0.9800 . ?
C38 H41 0.9800 . ?
C38 H42 0.9800 . ?
C39 H43 0.9800 . ?
C39 H44 0.9800 . ?
C39 H45 0.9800 . ?
C40 H46 0.9800 . ?
C40 H47 0.9800 . ?
C40 H48 0.9800 . ?
C41 C42 1.389(3) . ?
C41 C46 1.389(3) . ?
C42 C43 1.396(3) . ?
C42 H7 0.9500 . ?
C43 C44 1.391(4) . ?
C43 C47 1.530(4) . ?
C44 C45 1.386(4) . ?
C44 H8 0.9500 . ?
C45 C46 1.396(3) . ?
C45 C51 1.547(4) . ?
C46 H9 0.9500 . ?
C47 C50 1.504(6) . ?
C47 C48 1.513(5) . ?
C47 C49 1.513(5) . ?
C48 H49 0.9800 . ?
C48 H50 0.9800 . ?
C48 H51 0.9800 . ?
C49 H52 0.9800 . ?
C49 H53 0.9800 . ?
C49 H54 0.9800 . ?
C50 H55 0.9800 . ?
C50 H56 0.9800 . ?
C50 H57 0.9800 . ?
C51 C53 1.455(7) . ?
C51 C52 1.487(5) . ?
C51 C54 1.569(7) . ?
C52 H114 0.9800 . ?
C52 H115 0.9800 . ?
C52 H116 0.9800 . ?
C53 H117 0.9800 . ?
C53 H118 0.9800 . ?
C53 H119 0.9800 . ?
C54 H120 0.9800 . ?
C54 H121 0.9800 . ?
C54 H122 0.9800 . ?
C55 C60 1.386(3) . ?
C55 C56 1.397(3) . ?
C56 C57 1.397(3) . ?
C56 H10 0.9500 . ?
C57 C58 1.395(4) . ?
C57 C61 1.538(4) . ?
C58 C59 1.394(4) . ?
C58 H11 0.9500 . ?
C59 C60 1.402(3) . ?
C59 C65 1.535(4) . ?
C60 H12 0.9500 . ?
C61 C62 1.529(4) . ?
C61 C63 1.532(4) . ?
C61 C64 1.539(4) . ?
C62 H67 0.9800 . ?
C62 H68 0.9800 . ?
C62 H69 0.9800 . ?
C63 H70 0.9800 . ?
C63 H71 0.9800 . ?
C63 H72 0.9800 . ?
C64 H73 0.9800 . ?
C64 H74 0.9800 . ?
C64 H75 0.9800 . ?
C65 C79 1.453(13) . ?
C65 C66 1.513(7) . ?
C65 C80 1.520(11) . ?
C65 C68 1.533(6) . ?
C65 C67 1.578(6) . ?
C65 C78 1.581(12) . ?
C66 H76 0.9800 . ?
C66 H77 0.9800 . ?
C66 H78 0.9800 . ?
C67 H79 0.9800 . ?
C67 H80 0.9800 . ?
C67 H81 0.9800 . ?
C68 H82 0.9800 . ?
C68 H83 0.9800 . ?
C68 H84 0.9800 . ?
C69 Cl1 1.752(3) . ?
C69 Cl3 1.754(3) . ?
C69 Cl2 1.760(3) . ?
C69 H112 1.0000 . ?
C70 Cl4 1.706(12) . ?
C70 Cl5 1.738(11) . ?
C70 Cl6 1.761(10) . ?
C70 H113 1.0000 . ?
C71 Cl8 1.785(4) . ?
C71 Cl8 1.786(4) 2 ?
C71 Cl7 1.920(4) . ?
C71 Cl7 1.920(4) 2 ?
S1 C8 1.727(2) 7 ?
C72 H85 0.9800 . ?
C72 H86 0.9800 . ?
C72 H87 0.9800 . ?
C73 H88 0.9800 . ?
C73 H89 0.9800 . ?
C73 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C74 H93 0.9800 . ?
C75 H94 0.9800 . ?
C75 H95 0.9800 . ?
C75 H96 0.9800 . ?
C76 H97 0.9800 . ?
C76 H98 0.9800 . ?
C76 H99 0.9800 . ?
C77 H100 0.9800 . ?
C77 H101 0.9800 . ?
C77 H102 0.9800 . ?
C78 H103 0.9800 . ?
C78 H104 0.9800 . ?
C78 H105 0.9800 . ?
C79 H106 0.9800 . ?
C79 H107 0.9800 . ?
C79 H108 0.9800 . ?
C80 H109 0.9800 . ?
C80 H110 0.9800 . ?
C80 H111 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 C1 C9 127.15(19) . . ?
C2 C1 S1 118.55(16) . . ?
C9 C1 S1 114.22(15) . . ?
C3 C2 C1 116.84(19) . . ?
C3 C2 C13 120.60(19) . . ?
C1 C2 C13 122.54(19) . . ?
C2 C3 C4 117.54(19) . . ?
C2 C3 C27 123.91(19) . . ?
C4 C3 C27 118.39(19) . . ?
C3 C4 C10 127.59(19) . . ?
C3 C4 S2 117.02(16) . . ?
C10 C4 S2 115.10(16) . . ?
C6 C5 C11 127.5(2) . . ?
C6 C5 S2 116.57(16) . . ?
C11 C5 S2 115.64(16) . . ?
C7 C6 C5 117.69(19) . . ?
C7 C6 C41 123.76(19) . . ?
C5 C6 C41 118.45(19) . . ?
C6 C7 C8 116.68(19) . . ?
C6 C7 C55 120.95(19) . . ?
C8 C7 C55 122.31(19) . . ?
C7 C8 C12 127.12(19) . . ?
C7 C8 S1 117.98(16) . 7 ?
C12 C8 S1 114.76(16) . 7 ?
C1 C9 C10 115.80(18) . . ?
C1 C9 C12 110.51(17) . 7 ?
C10 C9 C12 133.69(18) . 7 ?
C4 C10 C9 114.77(18) . . ?
C4 C10 C11 109.62(18) . . ?
C9 C10 C11 135.52(18) . . ?
C5 C11 C12 114.96(18) . . ?
C5 C11 C10 109.36(18) . . ?
C12 C11 C10 135.63(18) . . ?
C8 C12 C11 115.56(18) . . ?
C8 C12 C9 109.88(17) . 7 ?
C11 C12 C9 134.54(18) . 7 ?
C18 C13 C14 119.5(2) . . ?
C18 C13 C2 121.09(19) . . ?
C14 C13 C2 119.1(2) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H1 119.5 . . ?
C13 C14 H1 119.5 . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 C19 120.8(2) . . ?
C16 C15 C19 121.1(2) . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H2 118.8 . . ?
C15 C16 H2 118.8 . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 C23 123.0(2) . . ?
C18 C17 C23 119.4(2) . . ?
C13 C18 C17 121.4(2) . . ?
C13 C18 H3 119.3 . . ?
C17 C18 H3 119.3 . . ?
C76 C19 C77 111.1(11) . . ?
C21 C19 C20 109.6(4) . . ?
C76 C19 C15 113.3(5) . . ?
C77 C19 C15 109.5(5) . . ?
C21 C19 C15 110.7(3) . . ?
C20 C19 C15 113.4(3) . . ?
C76 C19 C75 114.5(8) . . ?
C77 C19 C75 103.3(12) . . ?
C15 C19 C75 104.5(4) . . ?
C21 C19 C22 109.1(5) . . ?
C20 C19 C22 105.1(4) . . ?
C15 C19 C22 108.6(3) . . ?
C19 C20 H13 109.5 . . ?
C19 C20 H14 109.5 . . ?
H13 C20 H14 109.5 . . ?
C19 C20 H15 109.5 . . ?
H13 C20 H15 109.5 . . ?
H14 C20 H15 109.5 . . ?
C19 C21 H16 109.5 . . ?
C19 C21 H17 109.5 . . ?
H16 C21 H17 109.5 . . ?
C19 C21 H18 109.5 . . ?
H16 C21 H18 109.5 . . ?
H17 C21 H18 109.5 . . ?
C19 C22 H19 109.5 . . ?
C19 C22 H20 109.5 . . ?
H19 C22 H20 109.5 . . ?
C19 C22 H21 109.5 . . ?
H19 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C25 C23 C26 109.2(2) . . ?
C25 C23 C17 112.6(2) . . ?
C26 C23 C17 110.0(2) . . ?
C25 C23 C24 108.1(2) . . ?
C26 C23 C24 109.0(2) . . ?
C17 C23 C24 107.9(2) . . ?
C23 C24 H22 109.5 . . ?
C23 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C23 C24 H24 109.5 . . ?
H22 C24 H24 109.5 . . ?
H23 C24 H24 109.5 . . ?
C23 C25 H25 109.5 . . ?
C23 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C23 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C23 C26 H28 109.5 . . ?
C23 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C23 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C32 C27 C28 119.8(2) . . ?
C32 C27 C3 120.4(2) . . ?
C28 C27 C3 119.72(19) . . ?
C27 C28 C29 120.8(2) . . ?
C27 C28 H4 119.6 . . ?
C29 C28 H4 119.6 . . ?
C28 C29 C30 117.9(2) . . ?
C28 C29 C33 122.1(2) . . ?
C30 C29 C33 119.9(2) . . ?
C31 C30 C29 122.7(2) . . ?
C31 C30 H5 118.6 . . ?
C29 C30 H5 118.6 . . ?
C30 C31 C32 117.7(2) . . ?
C30 C31 C37 122.2(2) . . ?
C32 C31 C37 120.1(2) . . ?
C27 C32 C31 121.1(2) . . ?
C27 C32 H6 119.5 . . ?
C31 C32 H6 119.5 . . ?
C35 C33 C34 108.7(3) . . ?
C35 C33 C29 109.8(2) . . ?
C34 C33 C29 112.2(2) . . ?
C35 C33 C36 109.1(2) . . ?
C34 C33 C36 108.3(3) . . ?
C29 C33 C36 108.6(2) . . ?
C33 C34 H31 109.5 . . ?
C33 C34 H32 109.5 . . ?
H31 C34 H32 109.5 . . ?
C33 C34 H33 109.5 . . ?
H31 C34 H33 109.5 . . ?
H32 C34 H33 109.5 . . ?
C33 C35 H34 109.5 . . ?
C33 C35 H35 109.5 . . ?
H34 C35 H35 109.5 . . ?
C33 C35 H36 109.5 . . ?
H34 C35 H36 109.5 . . ?
H35 C35 H36 109.5 . . ?
C33 C36 H37 109.5 . . ?
C33 C36 H38 109.5 . . ?
H37 C36 H38 109.5 . . ?
C33 C36 H39 109.5 . . ?
H37 C36 H39 109.5 . . ?
H38 C36 H39 109.5 . . ?
C73 C37 C72 118.1(9) . . ?
C40 C37 C38 111.4(5) . . ?
C73 C37 C31 115.3(7) . . ?
C40 C37 C31 110.8(3) . . ?
C72 C37 C31 115.0(4) . . ?
C38 C37 C31 112.6(3) . . ?
C40 C37 C39 110.8(5) . . ?
C38 C37 C39 105.1(4) . . ?
C31 C37 C39 105.8(3) . . ?
C73 C37 C74 102.3(9) . . ?
C72 C37 C74 100.1(8) . . ?
C31 C37 C74 102.1(4) . . ?
C37 C38 H40 109.5 . . ?
C37 C38 H41 109.5 . . ?
H40 C38 H41 109.5 . . ?
C37 C38 H42 109.5 . . ?
H40 C38 H42 109.5 . . ?
H41 C38 H42 109.5 . . ?
C37 C39 H43 109.5 . . ?
C37 C39 H44 109.5 . . ?
H43 C39 H44 109.5 . . ?
C37 C39 H45 109.5 . . ?
H43 C39 H45 109.5 . . ?
H44 C39 H45 109.5 . . ?
C37 C40 H46 109.5 . . ?
C37 C40 H47 109.5 . . ?
H46 C40 H47 109.5 . . ?
C37 C40 H48 109.5 . . ?
H46 C40 H48 109.5 . . ?
H47 C40 H48 109.5 . . ?
C42 C41 C46 120.0(2) . . ?
C42 C41 C6 120.6(2) . . ?
C46 C41 C6 119.3(2) . . ?
C41 C42 C43 120.4(2) . . ?
C41 C42 H7 119.8 . . ?
C43 C42 H7 119.8 . . ?
C44 C43 C42 118.1(2) . . ?
C44 C43 C47 122.3(2) . . ?
C42 C43 C47 119.6(2) . . ?
C45 C44 C43 123.0(2) . . ?
C45 C44 H8 118.5 . . ?
C43 C44 H8 118.5 . . ?
C44 C45 C46 117.5(2) . . ?
C44 C45 C51 123.5(2) . . ?
C46 C45 C51 119.0(2) . . ?
C41 C46 C45 121.1(2) . . ?
C41 C46 H9 119.5 . . ?
C45 C46 H9 119.5 . . ?
C50 C47 C48 113.1(5) . . ?
C50 C47 C49 106.5(4) . . ?
C48 C47 C49 106.0(3) . . ?
C50 C47 C43 107.9(3) . . ?
C48 C47 C43 110.6(3) . . ?
C49 C47 C43 112.8(3) . . ?
C47 C48 H49 109.5 . . ?
C47 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C47 C48 H51 109.5 . . ?
H49 C48 H51 109.5 . . ?
H50 C48 H51 109.5 . . ?
C47 C49 H52 109.5 . . ?
C47 C49 H53 109.5 . . ?
H52 C49 H53 109.5 . . ?
C47 C49 H54 109.5 . . ?
H52 C49 H54 109.5 . . ?
H53 C49 H54 109.5 . . ?
C47 C50 H55 109.5 . . ?
C47 C50 H56 109.5 . . ?
H55 C50 H56 109.5 . . ?
C47 C50 H57 109.5 . . ?
H55 C50 H57 109.5 . . ?
H56 C50 H57 109.5 . . ?
C53 C51 C52 115.7(4) . . ?
C53 C51 C45 110.3(3) . . ?
C52 C51 C45 113.1(3) . . ?
C53 C51 C54 103.2(5) . . ?
C52 C51 C54 104.1(4) . . ?
C45 C51 C54 109.7(3) . . ?
C51 C52 H114 109.5 . . ?
C51 C52 H115 109.5 . . ?
H114 C52 H115 109.5 . . ?
C51 C52 H116 109.5 . . ?
H114 C52 H116 109.5 . . ?
H115 C52 H116 109.5 . . ?
C51 C53 H117 109.5 . . ?
C51 C53 H118 109.5 . . ?
H117 C53 H118 109.5 . . ?
C51 C53 H119 109.5 . . ?
H117 C53 H119 109.5 . . ?
H118 C53 H119 109.5 . . ?
C51 C54 H120 109.5 . . ?
C51 C54 H121 109.5 . . ?
H120 C54 H121 109.5 . . ?
C51 C54 H122 109.5 . . ?
H120 C54 H122 109.5 . . ?
H121 C54 H122 109.5 . . ?
C60 C55 C56 120.2(2) . . ?
C60 C55 C7 121.2(2) . . ?
C56 C55 C7 118.2(2) . . ?
C57 C56 C55 120.8(2) . . ?
C57 C56 H10 119.6 . . ?
C55 C56 H10 119.6 . . ?
C58 C57 C56 117.5(2) . . ?
C58 C57 C61 120.7(2) . . ?
C56 C57 C61 121.7(2) . . ?
C59 C58 C57 123.0(2) . . ?
C59 C58 H11 118.5 . . ?
C57 C58 H11 118.5 . . ?
C58 C59 C60 117.8(2) . . ?
C58 C59 C65 121.3(2) . . ?
C60 C59 C65 120.9(2) . . ?
C55 C60 C59 120.6(2) . . ?
C55 C60 H12 119.7 . . ?
C59 C60 H12 119.7 . . ?
C62 C61 C63 108.2(2) . . ?
C62 C61 C57 112.4(2) . . ?
C63 C61 C57 110.3(2) . . ?
C62 C61 C64 108.1(3) . . ?
C63 C61 C64 109.4(2) . . ?
C57 C61 C64 108.4(2) . . ?
C61 C62 H67 109.5 . . ?
C61 C62 H68 109.5 . . ?
H67 C62 H68 109.5 . . ?
C61 C62 H69 109.5 . . ?
H67 C62 H69 109.5 . . ?
H68 C62 H69 109.5 . . ?
C61 C63 H70 109.5 . . ?
C61 C63 H71 109.5 . . ?
H70 C63 H71 109.5 . . ?
C61 C63 H72 109.5 . . ?
H70 C63 H72 109.5 . . ?
H71 C63 H72 109.5 . . ?
C61 C64 H73 109.5 . . ?
C61 C64 H74 109.5 . . ?
H73 C64 H74 109.5 . . ?
C61 C64 H75 109.5 . . ?
H73 C64 H75 109.5 . . ?
H74 C64 H75 109.5 . . ?
C79 C65 C80 115.4(9) . . ?
C66 C65 C68 109.8(5) . . ?
C79 C65 C59 109.3(5) . . ?
C66 C65 C59 110.8(3) . . ?
C80 C65 C59 112.7(5) . . ?
C68 C65 C59 113.8(3) . . ?
C66 C65 C67 109.1(5) . . ?
C68 C65 C67 105.6(4) . . ?
C59 C65 C67 107.6(3) . . ?
C79 C65 C78 109.2(10) . . ?
C80 C65 C78 104.4(7) . . ?
C59 C65 C78 105.2(4) . . ?
C65 C66 H76 109.5 . . ?
C65 C66 H77 109.5 . . ?
H76 C66 H77 109.5 . . ?
C65 C66 H78 109.5 . . ?
H76 C66 H78 109.5 . . ?
H77 C66 H78 109.5 . . ?
C65 C67 H79 109.5 . . ?
C65 C67 H80 109.5 . . ?
H79 C67 H80 109.5 . . ?
C65 C67 H81 109.5 . . ?
H79 C67 H81 109.5 . . ?
H80 C67 H81 109.5 . . ?
C65 C68 H82 109.5 . . ?
C65 C68 H83 109.5 . . ?
H82 C68 H83 109.5 . . ?
C65 C68 H84 109.5 . . ?
H82 C68 H84 109.5 . . ?
H83 C68 H84 109.5 . . ?
Cl1 C69 Cl3 110.55(16) . . ?
Cl1 C69 Cl2 110.81(17) . . ?
Cl3 C69 Cl2 110.21(17) . . ?
Cl1 C69 H112 108.4 . . ?
Cl3 C69 H112 108.4 . . ?
Cl2 C69 H112 108.4 . . ?
Cl4 C70 Cl5 113.8(7) . . ?
Cl4 C70 Cl6 111.2(6) . . ?
Cl5 C70 Cl6 109.8(6) . . ?
Cl4 C70 H113 107.2 . . ?
Cl5 C70 H113 107.2 . . ?
Cl6 C70 H113 107.2 . . ?
Cl8 C71 Cl8 107.0(4) . 2 ?
Cl8 C71 Cl7 100.86(14) . . ?
Cl8 C71 Cl7 106.20(13) 2 . ?
Cl8 C71 Cl7 106.20(13) . 2 ?
Cl8 C71 Cl7 100.86(14) 2 2 ?
Cl7 C71 Cl7 133.7(4) . 2 ?
C1 S1 C8 90.58(10) . 7 ?
C4 S2 C5 90.00(10) . . ?
C37 C72 H85 109.5 . . ?
C37 C72 H86 109.5 . . ?
H85 C72 H86 109.5 . . ?
C37 C72 H87 109.5 . . ?
H85 C72 H87 109.5 . . ?
H86 C72 H87 109.5 . . ?
C37 C73 H88 109.5 . . ?
C37 C73 H89 109.5 . . ?
H88 C73 H89 109.5 . . ?
C37 C73 H90 109.5 . . ?
H88 C73 H90 109.5 . . ?
H89 C73 H90 109.5 . . ?
C37 C74 H91 109.5 . . ?
C37 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C37 C74 H93 109.5 . . ?
H91 C74 H93 109.5 . . ?
H92 C74 H93 109.5 . . ?
C19 C75 H94 109.5 . . ?
C19 C75 H95 109.5 . . ?
H94 C75 H95 109.5 . . ?
C19 C75 H96 109.5 . . ?
H94 C75 H96 109.5 . . ?
H95 C75 H96 109.5 . . ?
C19 C76 H97 109.5 . . ?
C19 C76 H98 109.5 . . ?
H97 C76 H98 109.5 . . ?
C19 C76 H99 109.5 . . ?
H97 C76 H99 109.5 . . ?
H98 C76 H99 109.5 . . ?
C19 C77 H100 109.5 . . ?
C19 C77 H101 109.5 . . ?
H100 C77 H101 109.5 . . ?
C19 C77 H102 109.5 . . ?
H100 C77 H102 109.5 . . ?
H101 C77 H102 109.5 . . ?
C65 C78 H103 109.5 . . ?
C65 C78 H104 109.5 . . ?
H103 C78 H104 109.5 . . ?
C65 C78 H105 109.5 . . ?
H103 C78 H105 109.5 . . ?
H104 C78 H105 109.5 . . ?
C65 C79 H106 109.5 . . ?
C65 C79 H107 109.5 . . ?
H106 C79 H107 109.5 . . ?
C65 C79 H108 109.5 . . ?
H106 C79 H108 109.5 . . ?
H107 C79 H108 109.5 . . ?
C65 C80 H109 109.5 . . ?
C65 C80 H110 109.5 . . ?
H109 C80 H110 109.5 . . ?
C65 C80 H111 109.5 . . ?
H109 C80 H111 109.5 . . ?
H110 C80 H111 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
C9 C1 C2 C3 2.3(3) . . . . ?
S1 C1 C2 C3 178.93(16) . . . . ?
C9 C1 C2 C13 -179.1(2) . . . . ?
S1 C1 C2 C13 -2.5(3) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C13 C2 C3 C4 -175.84(19) . . . . ?
C1 C2 C3 C27 178.24(19) . . . . ?
C13 C2 C3 C27 -0.4(3) . . . . ?
C2 C3 C4 C10 -5.2(3) . . . . ?
C27 C3 C4 C10 179.14(19) . . . . ?
C2 C3 C4 S2 168.27(16) . . . . ?
C27 C3 C4 S2 -7.4(3) . . . . ?
C11 C5 C6 C7 -5.2(3) . . . . ?
S2 C5 C6 C7 168.19(16) . . . . ?
C11 C5 C6 C41 178.4(2) . . . . ?
S2 C5 C6 C41 -8.3(3) . . . . ?
C5 C6 C7 C8 6.6(3) . . . . ?
C41 C6 C7 C8 -177.1(2) . . . . ?
C5 C6 C7 C55 -170.6(2) . . . . ?
C41 C6 C7 C55 5.6(3) . . . . ?
C6 C7 C8 C12 -2.3(3) . . . . ?
C55 C7 C8 C12 175.0(2) . . . . ?
C6 C7 C8 S1 173.25(16) . . . 7 ?
C55 C7 C8 S1 -9.5(3) . . . 7 ?
C2 C1 C9 C10 -5.4(3) . . . . ?
S1 C1 C9 C10 177.92(15) . . . . ?
C2 C1 C9 C12 174.6(2) . . . 7 ?
S1 C1 C9 C12 -2.1(2) . . . 7 ?
C3 C4 C10 C9 2.0(3) . . . . ?
S2 C4 C10 C9 -171.52(15) . . . . ?
C3 C4 C10 C11 179.2(2) . . . . ?
S2 C4 C10 C11 5.7(2) . . . . ?
C1 C9 C10 C4 3.0(3) . . . . ?
C12 C9 C10 C4 -177.0(2) 7 . . . ?
C1 C9 C10 C11 -173.2(2) . . . . ?
C12 C9 C10 C11 6.8(4) 7 . . . ?
C6 C5 C11 C12 -1.4(3) . . . . ?
S2 C5 C11 C12 -174.75(15) . . . . ?
C6 C5 C11 C10 176.5(2) . . . . ?
S2 C5 C11 C10 3.1(2) . . . . ?
C4 C10 C11 C5 -5.3(2) . . . . ?
C9 C10 C11 C5 171.0(2) . . . . ?
C4 C10 C11 C12 171.9(2) . . . . ?
C9 C10 C11 C12 -11.8(4) . . . . ?
C7 C8 C12 C11 -4.2(3) . . . . ?
S1 C8 C12 C11 -179.79(15) 7 . . . ?
C7 C8 C12 C9 174.9(2) . . . 7 ?
S1 C8 C12 C9 -0.7(2) 7 . . 7 ?
C5 C11 C12 C8 5.6(3) . . . . ?
C10 C11 C12 C8 -171.5(2) . . . . ?
C5 C11 C12 C9 -173.2(2) . . . 7 ?
C10 C11 C12 C9 9.6(4) . . . 7 ?
C3 C2 C13 C18 116.8(2) . . . . ?
C1 C2 C13 C18 -61.8(3) . . . . ?
C3 C2 C13 C14 -56.5(3) . . . . ?
C1 C2 C13 C14 125.0(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C2 C13 C14 C15 172.2(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C13 C14 C15 C19 -176.8(2) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C19 C15 C16 C17 177.2(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C23 -176.8(2) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
C2 C13 C18 C17 -172.4(2) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C23 C17 C18 C13 176.8(2) . . . . ?
C14 C15 C19 C76 -167.5(9) . . . . ?
C16 C15 C19 C76 14.7(9) . . . . ?
C14 C15 C19 C77 -42.9(12) . . . . ?
C16 C15 C19 C77 139.3(12) . . . . ?
C14 C15 C19 C21 123.7(4) . . . . ?
C16 C15 C19 C21 -54.1(5) . . . . ?
C14 C15 C19 C20 0.0(5) . . . . ?
C16 C15 C19 C20 -177.8(4) . . . . ?
C14 C15 C19 C75 67.2(6) . . . . ?
C16 C15 C19 C75 -110.6(6) . . . . ?
C14 C15 C19 C22 -116.5(4) . . . . ?
C16 C15 C19 C22 65.7(4) . . . . ?
C16 C17 C23 C25 -6.8(4) . . . . ?
C18 C17 C23 C25 176.1(2) . . . . ?
C16 C17 C23 C26 -128.8(3) . . . . ?
C18 C17 C23 C26 54.1(3) . . . . ?
C16 C17 C23 C24 112.4(3) . . . . ?
C18 C17 C23 C24 -64.7(3) . . . . ?
C2 C3 C27 C32 -64.1(3) . . . . ?
C4 C3 C27 C32 111.3(2) . . . . ?
C2 C3 C27 C28 119.3(2) . . . . ?
C4 C3 C27 C28 -65.3(3) . . . . ?
C32 C27 C28 C29 -0.5(3) . . . . ?
C3 C27 C28 C29 176.1(2) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C28 C29 C33 -179.9(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C33 C29 C30 C31 179.8(3) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C29 C30 C31 C37 -179.4(3) . . . . ?
C28 C27 C32 C31 1.2(3) . . . . ?
C3 C27 C32 C31 -175.4(2) . . . . ?
C30 C31 C32 C27 -1.2(4) . . . . ?
C37 C31 C32 C27 178.8(2) . . . . ?
C28 C29 C33 C35 127.1(3) . . . . ?
C30 C29 C33 C35 -52.8(3) . . . . ?
C28 C29 C33 C34 6.0(4) . . . . ?
C30 C29 C33 C34 -173.8(3) . . . . ?
C28 C29 C33 C36 -113.7(3) . . . . ?
C30 C29 C33 C36 66.5(3) . . . . ?
C30 C31 C37 C73 -27.2(10) . . . . ?
C32 C31 C37 C73 152.8(10) . . . . ?
C30 C31 C37 C40 133.0(5) . . . . ?
C32 C31 C37 C40 -47.1(5) . . . . ?
C30 C31 C37 C72 -169.9(7) . . . . ?
C32 C31 C37 C72 10.1(8) . . . . ?
C30 C31 C37 C38 7.4(5) . . . . ?
C32 C31 C37 C38 -172.6(4) . . . . ?
C30 C31 C37 C39 -106.8(4) . . . . ?
C32 C31 C37 C39 73.1(4) . . . . ?
C30 C31 C37 C74 82.8(6) . . . . ?
C32 C31 C37 C74 -97.2(6) . . . . ?
C7 C6 C41 C42 -66.0(3) . . . . ?
C5 C6 C41 C42 110.2(2) . . . . ?
C7 C6 C41 C46 116.4(3) . . . . ?
C5 C6 C41 C46 -67.4(3) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
C6 C41 C42 C43 -177.6(2) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C41 C42 C43 C47 179.1(2) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C47 C43 C44 C45 -178.8(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C43 C44 C45 C51 178.9(3) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
C6 C41 C46 C45 177.1(2) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C51 C45 C46 C41 -178.8(3) . . . . ?
C44 C43 C47 C50 104.6(5) . . . . ?
C42 C43 C47 C50 -74.4(5) . . . . ?
C44 C43 C47 C48 -131.2(4) . . . . ?
C42 C43 C47 C48 49.8(4) . . . . ?
C44 C43 C47 C49 -12.7(4) . . . . ?
C42 C43 C47 C49 168.3(3) . . . . ?
C44 C45 C51 C53 -120.2(5) . . . . ?
C46 C45 C51 C53 59.3(6) . . . . ?
C44 C45 C51 C52 11.1(6) . . . . ?
C46 C45 C51 C52 -169.3(4) . . . . ?
C44 C45 C51 C54 126.8(4) . . . . ?
C46 C45 C51 C54 -53.6(5) . . . . ?
C6 C7 C55 C60 -59.5(3) . . . . ?
C8 C7 C55 C60 123.4(2) . . . . ?
C6 C7 C55 C56 112.8(2) . . . . ?
C8 C7 C55 C56 -64.3(3) . . . . ?
C60 C55 C56 C57 1.8(3) . . . . ?
C7 C55 C56 C57 -170.6(2) . . . . ?
C55 C56 C57 C58 -0.3(3) . . . . ?
C55 C56 C57 C61 176.6(2) . . . . ?
C56 C57 C58 C59 -1.4(4) . . . . ?
C61 C57 C58 C59 -178.4(2) . . . . ?
C57 C58 C59 C60 1.6(4) . . . . ?
C57 C58 C59 C65 179.0(2) . . . . ?
C56 C55 C60 C59 -1.6(3) . . . . ?
C7 C55 C60 C59 170.6(2) . . . . ?
C58 C59 C60 C55 -0.1(4) . . . . ?
C65 C59 C60 C55 -177.5(2) . . . . ?
C58 C57 C61 C62 -171.1(2) . . . . ?
C56 C57 C61 C62 12.0(3) . . . . ?
C58 C57 C61 C63 -50.3(3) . . . . ?
C56 C57 C61 C63 132.8(3) . . . . ?
C58 C57 C61 C64 69.4(3) . . . . ?
C56 C57 C61 C64 -107.4(3) . . . . ?
C58 C59 C65 C79 -118.4(10) . . . . ?
C60 C59 C65 C79 58.9(10) . . . . ?
C58 C59 C65 C66 51.6(7) . . . . ?
C60 C59 C65 C66 -131.1(6) . . . . ?
C58 C59 C65 C80 11.4(8) . . . . ?
C60 C59 C65 C80 -171.3(7) . . . . ?
C58 C59 C65 C68 175.8(3) . . . . ?
C60 C59 C65 C68 -6.9(4) . . . . ?
C58 C59 C65 C67 -67.6(4) . . . . ?
C60 C59 C65 C67 109.7(4) . . . . ?
C58 C59 C65 C78 124.6(7) . . . . ?
C60 C59 C65 C78 -58.2(7) . . . . ?
C2 C1 S1 C8 -174.89(18) . . . 7 ?
C9 C1 S1 C8 2.13(17) . . . 7 ?
C3 C4 S2 C5 -177.63(17) . . . . ?
C10 C4 S2 C5 -3.39(17) . . . . ?
C6 C5 S2 C4 -174.14(18) . . . . ?
C11 C5 S2 C4 0.01(17) . . . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.066

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1405367'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            1d
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 S4'
_chemical_formula_sum            'C40 H40 S4'

_chemical_formula_weight         648.96

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      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                   4.7699(19)
_cell_length_b                   13.122(5)
_cell_length_c                   14.121(5)
_cell_angle_alpha                68.200(14)
_cell_angle_beta                 74.332(19)
_cell_angle_gamma                85.09(2)
_cell_volume                     790.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1611
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.70

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.331
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            6238
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.039
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             3453
_reflns_number_gt                2164
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_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)+(0.1958P)²+1.2900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3453
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.3208
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_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
C1 C 0.7878(10) 0.0065(4) 0.6882(3) 0.0187(9) Uani 1 1 d . . . . .
C2 C 0.9493(10) 0.0901(4) 0.6904(3) 0.0205(9) Uani 1 1 d . . . . .
C3 C 0.9966(9) 0.1854(4) 0.6028(3) 0.0180(9) Uani 1 1 d . . . . .
C4 C 0.8802(10) 0.1892(4) 0.5197(3) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.7500(9) 0.2548(4) 0.3507(3) 0.0192(9) Uani 1 1 d . . . . .
C6 C 0.7251(10) 0.3199(4) 0.2491(3) 0.0211(10) Uani 1 1 d . . . . .
C7 C 0.5755(9) 0.2771(4) 0.2021(3) 0.0188(9) Uani 1 1 d . . . . .
C8 C 0.5372(10) -0.1690(4) 0.7395(3) 0.0212(10) Uani 1 1 d . . . . .
C9 C 0.6668(9) 0.0067(4) 0.6055(3) 0.0169(9) Uani 1 1 d . . . . .
C10 C 0.7169(9) 0.1059(4) 0.5147(3) 0.0165(9) Uani 1 1 d . . . . .
C11 C 0.6386(9) 0.1451(4) 0.4122(3) 0.0162(9) Uani 1 1 d . . . . .
C12 C 0.5161(9) -0.0997(3) 0.6373(3) 0.0142(9) Uani 1 1 d . . . . .
C13 C 1.0532(11) 0.0727(4) 0.7875(4) 0.0276(11) Uani 1 1 d . . . . .
H1 H 1.2258 0.1205 0.7670 0.033 Uiso 1 1 calc R U . . .
H2 H 1.1140 -0.0045 0.8159 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8190(16) 0.0976(5) 0.8745(4) 0.0437(15) Uani 1 1 d . . . . .
H3 H 0.7768 0.1762 0.8502 0.066 Uiso 1 1 calc R U . . .
H4 H 0.8895 0.0772 0.9381 0.066 Uiso 1 1 calc R U . . .
H5 H 0.6411 0.0554 0.8908 0.066 Uiso 1 1 calc R U . . .
C15 C 1.1600(11) 0.2854(4) 0.5919(4) 0.0254(10) Uani 1 1 d . . . . .
H6 H 1.2717 0.3206 0.5176 0.031 Uiso 1 1 calc R U . . .
H7 H 1.3008 0.2613 0.6359 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9557(13) 0.3702(5) 0.6254(5) 0.0350(13) Uani 1 1 d . . . . .
H8 H 0.8023 0.3882 0.5878 0.052 Uiso 1 1 calc R U . . .
H9 H 1.0674 0.4369 0.6081 0.052 Uiso 1 1 calc R U . . .
H10 H 0.8674 0.3396 0.7017 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8480(11) 0.4361(4) 0.1982(4) 0.0245(10) Uani 1 1 d . . . . .
H11 H 0.8982 0.4578 0.1205 0.029 Uiso 1 1 calc R U . . .
H12 H 1.0293 0.4383 0.2188 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6349(12) 0.5185(4) 0.2300(4) 0.0326(12) Uani 1 1 d . . . . .
H13 H 0.4595 0.5199 0.2060 0.049 Uiso 1 1 calc R U . . .
H14 H 0.7266 0.5916 0.1974 0.049 Uiso 1 1 calc R U . . .
H15 H 0.5817 0.4967 0.3070 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5350(11) 0.3365(4) 0.0921(4) 0.0264(11) Uani 1 1 d . . . . .
H16 H 0.5387 0.4167 0.0756 0.032 Uiso 1 1 calc R U . . .
H17 H 0.3421 0.3164 0.0900 0.032 Uiso 1 1 calc R U . . .
C20 C 0.7731(13) 0.3081(5) 0.0082(4) 0.0347(12) Uani 1 1 d . . . . .
H18 H 0.9586 0.3416 -0.0003 0.052 Uiso 1 1 calc R U . . .
H19 H 0.7197 0.3364 -0.0592 0.052 Uiso 1 1 calc R U . . .
H20 H 0.7927 0.2282 0.0306 0.052 Uiso 1 1 calc R U . . .
S1 S 0.7283(3) -0.11319(9) 0.79652(8) 0.0218(4) Uani 1 1 d . . . . .
S2 S 0.9391(2) 0.30767(9) 0.40966(8) 0.0216(4) 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
C1 C2 1.408(7) . ?
C1 C9 1.434(6) . ?
C1 S1 1.716(5) . ?
C2 C3 1.376(6) . ?
C2 C13 1.514(6) . ?
C3 C4 1.411(6) . ?
C3 C15 1.521(7) . ?
C4 C10 1.428(6) . ?
C4 S2 1.719(5) . ?
C5 C6 1.402(6) . ?
C5 C11 1.436(6) . ?
C5 S2 1.712(5) . ?
C6 C7 1.366(7) . ?
C6 C17 1.515(7) . ?
C7 C8 1.416(6) 2_656 ?
C7 C19 1.515(6) . ?
C8 C12 1.416(6) . ?
C8 C7 1.416(6) 2_656 ?
C8 S1 1.722(5) . ?
C9 C10 1.430(6) . ?
C9 C12 1.484(6) . ?
C10 C11 1.484(6) . ?
C11 C12 1.432(6) 2_656 ?
C12 C11 1.432(6) 2_656 ?
C13 C14 1.536(7) . ?
C13 H1 0.9900 . ?
C13 H2 0.9900 . ?
C14 H3 0.9800 . ?
C14 H4 0.9800 . ?
C14 H5 0.9800 . ?
C15 C16 1.539(7) . ?
C15 H6 0.9900 . ?
C15 H7 0.9900 . ?
C16 H8 0.9800 . ?
C16 H9 0.9800 . ?
C16 H10 0.9800 . ?
C17 C18 1.525(7) . ?
C17 H11 0.9900 . ?
C17 H12 0.9900 . ?
C18 H13 0.9800 . ?
C18 H14 0.9800 . ?
C18 H15 0.9800 . ?
C19 C20 1.537(7) . ?
C19 H16 0.9900 . ?
C19 H17 0.9900 . ?
C20 H18 0.9800 . ?
C20 H19 0.9800 . ?
C20 H20 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 C1 C9 128.4(4) . . ?
C2 C1 S1 117.1(3) . . ?
C9 C1 S1 114.4(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C13 123.9(4) . . ?
C1 C2 C13 119.6(4) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C15 124.0(4) . . ?
C4 C3 C15 119.1(4) . . ?
C3 C4 C10 128.1(4) . . ?
C3 C4 S2 117.2(4) . . ?
C10 C4 S2 114.7(3) . . ?
C6 C5 C11 127.2(4) . . ?
C6 C5 S2 118.1(4) . . ?
C11 C5 S2 114.7(3) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C17 122.5(4) . . ?
C5 C6 C17 119.5(4) . . ?
C6 C7 C8 116.4(4) . 2_656 ?
C6 C7 C19 124.0(4) . . ?
C8 C7 C19 119.5(4) 2_656 . ?
C12 C8 C7 127.8(4) . 2_656 ?
C12 C8 S1 114.7(3) . . ?
C7 C8 S1 117.4(3) 2_656 . ?
C10 C9 C1 114.8(4) . . ?
C10 C9 C12 135.5(4) . . ?
C1 C9 C12 109.7(4) . . ?
C4 C10 C9 115.3(4) . . ?
C4 C10 C11 109.8(4) . . ?
C9 C10 C11 134.9(4) . . ?
C5 C11 C12 115.0(4) . 2_656 ?
C5 C11 C10 109.6(4) . . ?
C12 C11 C10 135.4(4) 2_656 . ?
C8 C12 C11 115.7(4) . 2_656 ?
C8 C12 C9 110.1(4) . . ?
C11 C12 C9 134.3(3) 2_656 . ?
C2 C13 C14 112.9(4) . . ?
C2 C13 H1 109.0 . . ?
C14 C13 H1 109.0 . . ?
C2 C13 H2 109.0 . . ?
C14 C13 H2 109.0 . . ?
H1 C13 H2 107.8 . . ?
C13 C14 H3 109.5 . . ?
C13 C14 H4 109.5 . . ?
H3 C14 H4 109.5 . . ?
C13 C14 H5 109.5 . . ?
H3 C14 H5 109.5 . . ?
H4 C14 H5 109.5 . . ?
C3 C15 C16 112.6(4) . . ?
C3 C15 H6 109.1 . . ?
C16 C15 H6 109.1 . . ?
C3 C15 H7 109.1 . . ?
C16 C15 H7 109.1 . . ?
H6 C15 H7 107.8 . . ?
C15 C16 H8 109.5 . . ?
C15 C16 H9 109.5 . . ?
H8 C16 H9 109.5 . . ?
C15 C16 H10 109.5 . . ?
H8 C16 H10 109.5 . . ?
H9 C16 H10 109.5 . . ?
C6 C17 C18 112.5(4) . . ?
C6 C17 H11 109.1 . . ?
C18 C17 H11 109.1 . . ?
C6 C17 H12 109.1 . . ?
C18 C17 H12 109.1 . . ?
H11 C17 H12 107.8 . . ?
C17 C18 H13 109.5 . . ?
C17 C18 H14 109.5 . . ?
H13 C18 H14 109.5 . . ?
C17 C18 H15 109.5 . . ?
H13 C18 H15 109.5 . . ?
H14 C18 H15 109.5 . . ?
C7 C19 C20 111.9(4) . . ?
C7 C19 H16 109.2 . . ?
C20 C19 H16 109.2 . . ?
C7 C19 H17 109.2 . . ?
C20 C19 H17 109.2 . . ?
H16 C19 H17 107.9 . . ?
C19 C20 H18 109.5 . . ?
C19 C20 H19 109.5 . . ?
H18 C20 H19 109.5 . . ?
C19 C20 H20 109.5 . . ?
H18 C20 H20 109.5 . . ?
H19 C20 H20 109.5 . . ?
C1 S1 C8 91.1(2) . . ?
C5 S2 C4 91.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 0.7(7) . . . . ?
S1 C1 C2 C3 179.7(3) . . . . ?
C9 C1 C2 C13 179.1(4) . . . . ?
S1 C1 C2 C13 -1.9(6) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C13 C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C3 C15 178.6(4) . . . . ?
C13 C2 C3 C15 0.2(7) . . . . ?
C2 C3 C4 C10 0.1(7) . . . . ?
C15 C3 C4 C10 -178.9(4) . . . . ?
C2 C3 C4 S2 -179.8(3) . . . . ?
C15 C3 C4 S2 1.2(6) . . . . ?
C11 C5 C6 C7 1.2(7) . . . . ?
S2 C5 C6 C7 179.6(3) . . . . ?
C11 C5 C6 C17 177.7(4) . . . . ?
S2 C5 C6 C17 -3.8(6) . . . . ?
C5 C6 C7 C8 -1.1(6) . . . 2_656 ?
C17 C6 C7 C8 -177.5(4) . . . 2_656 ?
C5 C6 C7 C19 -178.8(4) . . . . ?
C17 C6 C7 C19 4.8(7) . . . . ?
C2 C1 C9 C10 -0.6(7) . . . . ?
S1 C1 C9 C10 -179.6(3) . . . . ?
C2 C1 C9 C12 179.4(4) . . . . ?
S1 C1 C9 C12 0.4(5) . . . . ?
C3 C4 C10 C9 -0.1(6) . . . . ?
S2 C4 C10 C9 179.8(3) . . . . ?
C3 C4 C10 C11 -179.9(4) . . . . ?
S2 C4 C10 C11 0.0(5) . . . . ?
C1 C9 C10 C4 0.3(5) . . . . ?
C12 C9 C10 C4 -179.8(4) . . . . ?
C1 C9 C10 C11 -180.0(4) . . . . ?
C12 C9 C10 C11 0.0(8) . . . . ?
C6 C5 C11 C12 -0.6(6) . . . 2_656 ?
S2 C5 C11 C12 -179.1(3) . . . 2_656 ?
C6 C5 C11 C10 179.2(4) . . . . ?
S2 C5 C11 C10 0.7(4) . . . . ?
C4 C10 C11 C5 -0.5(5) . . . . ?
C9 C10 C11 C5 179.8(4) . . . . ?
C4 C10 C11 C12 179.3(4) . . . 2_656 ?
C9 C10 C11 C12 -0.4(8) . . . 2_656 ?
C7 C8 C12 C11 0.1(7) 2_656 . . 2_656 ?
S1 C8 C12 C11 179.2(3) . . . 2_656 ?
C7 C8 C12 C9 -179.6(4) 2_656 . . . ?
S1 C8 C12 C9 -0.5(5) . . . . ?
C10 C9 C12 C8 -179.9(4) . . . . ?
C1 C9 C12 C8 0.1(5) . . . . ?
C10 C9 C12 C11 0.4(8) . . . 2_656 ?
C1 C9 C12 C11 -179.6(4) . . . 2_656 ?
C3 C2 C13 C14 95.3(6) . . . . ?
C1 C2 C13 C14 -83.0(6) . . . . ?
C2 C3 C15 C16 -93.9(6) . . . . ?
C4 C3 C15 C16 85.0(5) . . . . ?
C7 C6 C17 C18 91.1(5) . . . . ?
C5 C6 C17 C18 -85.2(5) . . . . ?
C6 C7 C19 C20 92.8(6) . . . . ?
C8 C7 C19 C20 -84.9(5) 2_656 . . . ?
C2 C1 S1 C8 -179.7(4) . . . . ?
C9 C1 S1 C8 -0.6(3) . . . . ?
C12 C8 S1 C1 0.7(4) . . . . ?
C7 C8 S1 C1 179.8(4) 2_656 . . . ?
C6 C5 S2 C4 -179.3(4) . . . . ?
C11 C5 S2 C4 -0.6(3) . . . . ?
C3 C4 S2 C5 -179.8(4) . . . . ?
C10 C4 S2 C5 0.3(3) . . . . ?

_refine_diff_density_max         1.465
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.162

_shelxl_version_number           2014-3









####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1405368'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            5
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15.50 H9 Cl S2'
_chemical_formula_weight         294.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
'-x, -y, z+1/2'

_cell_length_a                   25.926(9)
_cell_length_b                   10.268(4)
_cell_length_c                   9.738(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2592.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8661
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.49

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8326
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            20243
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5937
_reflns_number_gt                5434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1213P)²+1.1808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.96(9)
_refine_ls_number_reflns         5937
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1793
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.21695(11) 0.3079(3) 0.1345(4) 0.0530(10) Uani 0.470(6) 1 d P A 1
Cl3 Cl 0.30368(13) 0.4593(3) 0.2251(5) 0.0616(12) Uani 0.470(6) 1 d P A 1
S1 S 0.51647(4) 0.13226(9) 0.24000(10) 0.0278(2) Uani 1 1 d . . .
S2 S 0.41423(4) 0.20547(10) -0.32662(11) 0.0317(2) Uani 1 1 d . . .
S3 S 0.31258(4) -0.29457(10) -0.11067(14) 0.0378(3) Uani 1 1 d . . .
S4 S 0.28474(5) 0.09146(15) 0.37915(15) 0.0506(3) Uani 1 1 d . . .
C1 C 0.36838(15) 0.0975(4) -0.2661(5) 0.0332(8) Uani 1 1 d . . .
H1 H 0.3398 0.0698 -0.3197 0.040 Uiso 1 1 calc R . .
C2 C 0.37661(14) 0.0558(4) -0.1363(4) 0.0257(7) Uani 1 1 d . . .
C3 C 0.35058(13) -0.0641(4) -0.0888(4) 0.0277(8) Uani 1 1 d . . .
C4 C 0.34405(14) -0.1652(4) -0.1825(5) 0.0302(8) Uani 1 1 d . . .
H4 H 0.3557 -0.1626 -0.2749 0.036 Uiso 1 1 calc R . .
C5 C 0.32905(14) -0.0955(4) 0.0438(5) 0.0296(8) Uani 1 1 d . . .
C6 C 0.30709(15) -0.2200(4) 0.0432(5) 0.0318(8) Uani 1 1 d . . .
H6 H 0.2909 -0.2583 0.1208 0.038 Uiso 1 1 calc R . .
C7 C 0.32550(15) -0.0128(4) 0.1650(5) 0.0306(8) Uani 1 1 d . . .
C8 C 0.27886(15) -0.0032(4) 0.2414(5) 0.0353(9) Uani 1 1 d . . .
H8 H 0.2478 -0.0461 0.2164 0.042 Uiso 1 1 calc R . .
C9 C 0.34776(16) 0.1261(4) 0.3480(4) 0.0301(8) Uani 1 1 d . . .
H9 H 0.3685 0.1808 0.4041 0.036 Uiso 1 1 calc R . .
C10 C 0.36544(15) 0.0630(4) 0.2274(4) 0.0280(7) Uani 1 1 d . . .
C11 C 0.49341(14) 0.1601(3) 0.0759(4) 0.0239(7) Uani 1 1 d . . .
C12 C 0.42095(14) 0.0733(3) 0.1894(4) 0.0261(7) Uani 1 1 d . . .
C13 C 0.45755(16) 0.0759(4) 0.2921(4) 0.0272(7) Uani 1 1 d . . .
H13 H 0.4506 0.0489 0.3836 0.033 Uiso 1 1 calc R . .
C14 C 0.44236(14) 0.1127(3) 0.0589(4) 0.0239(7) Uani 1 1 d . . .
C15 C 0.42094(14) 0.1205(3) -0.0752(4) 0.0240(7) Uani 1 1 d . . .
C16 C 0.44766(15) 0.1966(3) -0.1726(4) 0.0265(7) Uani 1 1 d . . .
C17 C 0.52086(14) 0.2286(3) -0.0264(4) 0.0242(7) Uani 1 1 d . . .
C18 C 0.49665(14) 0.2531(3) -0.1504(4) 0.0251(7) Uani 1 1 d . . .
C19 C 0.52129(13) 0.3353(3) -0.2574(4) 0.0256(7) Uani 1 1 d . . .
C20 C 0.53423(14) 0.4654(4) -0.2291(4) 0.0278(8) Uani 1 1 d . . .
H20 H 0.5263 0.5010 -0.1415 0.033 Uiso 1 1 calc R . .
C21 C 0.55808(15) 0.5423(4) -0.3254(5) 0.0319(8) Uani 1 1 d . . .
H21 H 0.5666 0.6300 -0.3043 0.038 Uiso 1 1 calc R . .
C22 C 0.56984(15) 0.4910(4) -0.4547(5) 0.0354(9) Uani 1 1 d . . .
H22 H 0.5858 0.5444 -0.5220 0.042 Uiso 1 1 calc R . .
C23 C 0.55830(16) 0.3626(4) -0.4849(4) 0.0327(9) Uani 1 1 d . . .
H23 H 0.5672 0.3273 -0.5719 0.039 Uiso 1 1 calc R . .
C24 C 0.53349(15) 0.2848(4) -0.3871(4) 0.0290(8) Uani 1 1 d . . .
H24 H 0.5249 0.1972 -0.4087 0.035 Uiso 1 1 calc R . .
C25 C 0.57395(14) 0.2789(3) 0.0018(4) 0.0256(7) Uani 1 1 d . . .
C26 C 0.58170(16) 0.3826(4) 0.0927(4) 0.0295(8) Uani 1 1 d . . .
H26 H 0.5533 0.4186 0.1415 0.035 Uiso 1 1 calc R . .
C27 C 0.63110(17) 0.4331(4) 0.1116(5) 0.0346(9) Uani 1 1 d . . .
H27 H 0.6364 0.5037 0.1731 0.042 Uiso 1 1 calc R . .
C28 C 0.67262(16) 0.3804(4) 0.0407(5) 0.0355(9) Uani 1 1 d . . .
H28 H 0.7062 0.4155 0.0534 0.043 Uiso 1 1 calc R . .
C29 C 0.66540(16) 0.2773(4) -0.0479(5) 0.0371(9) Uani 1 1 d . . .
H29 H 0.6940 0.2407 -0.0950 0.045 Uiso 1 1 calc R . .
C30 C 0.61622(16) 0.2270(4) -0.0684(4) 0.0311(8) Uani 1 1 d . . .
H30 H 0.6113 0.1569 -0.1307 0.037 Uiso 1 1 calc R . .
Cl4 Cl 0.3038(3) 0.3561(7) -0.0153(12) 0.192(5) Uani 0.530(6) 1 d P A 2
Cl5 Cl 0.2554(7) 0.4199(12) 0.2478(12) 0.248(8) Uani 0.530(6) 1 d P A 2
C31 C 0.2789(7) 0.3421(15) 0.107(2) 0.059(4) Uani 0.470(6) 1 d P A 1
H31 H 0.2830 0.3756 0.0125 0.071 Uiso 0.470(6) 1 calc PR A 1
H32 H 0.2993 0.2610 0.1149 0.071 Uiso 0.470(6) 1 calc PR A 1
C32 C 0.3050(13) 0.400(3) 0.141(4) 0.163(17) Uani 0.530(6) 1 d P A 2
H33 H 0.3237 0.4838 0.1416 0.196 Uiso 0.530(6) 1 calc PR A 2
H34 H 0.3281 0.3365 0.1870 0.196 Uiso 0.530(6) 1 calc PR A 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
Cl1 C31 1.666(18) . ?
Cl3 C31 1.783(16) . ?
S1 C13 1.711(4) . ?
S1 C11 1.730(4) . ?
S2 C1 1.729(4) . ?
S2 C16 1.735(4) . ?
S3 C6 1.689(5) . ?
S3 C4 1.708(4) . ?
S4 C8 1.664(5) . ?
S4 C9 1.699(4) . ?
C1 C2 1.352(6) . ?
C1 H1 0.9500 . ?
C2 C15 1.455(5) . ?
C2 C3 1.479(5) . ?
C3 C4 1.392(6) . ?
C3 C5 1.443(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(5) . ?
C5 C7 1.457(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(5) . ?
C7 C10 1.430(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(6) . ?
C9 H9 0.9500 . ?
C10 C12 1.490(5) . ?
C11 C17 1.412(5) . ?
C11 C14 1.420(5) . ?
C12 C13 1.379(6) . ?
C12 C14 1.445(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.421(5) . ?
C15 C16 1.411(5) . ?
C16 C18 1.413(5) . ?
C17 C18 1.383(6) . ?
C17 C25 1.495(5) . ?
C18 C19 1.486(5) . ?
C19 C24 1.401(6) . ?
C19 C20 1.405(5) . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.397(5) . ?
C25 C26 1.400(5) . ?
C26 C27 1.394(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Cl4 C32 1.59(4) . ?
Cl5 C32 1.67(2) . ?
C31 H31 0.9900 . ?
C31 H32 0.9900 . ?
C32 H33 0.9900 . ?
C32 H34 0.9900 . ?

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
C13 S1 C11 91.22(19) . . ?
C1 S2 C16 90.9(2) . . ?
C6 S3 C4 92.9(2) . . ?
C8 S4 C9 93.8(2) . . ?
C2 C1 S2 114.4(3) . . ?
C2 C1 H1 122.8 . . ?
S2 C1 H1 122.8 . . ?
C1 C2 C15 111.3(3) . . ?
C1 C2 C3 119.0(4) . . ?
C15 C2 C3 127.8(3) . . ?
C4 C3 C5 111.9(3) . . ?
C4 C3 C2 118.1(4) . . ?
C5 C3 C2 130.0(4) . . ?
C3 C4 S3 111.7(3) . . ?
C3 C4 H4 124.2 . . ?
S3 C4 H4 124.2 . . ?
C6 C5 C3 110.9(4) . . ?
C6 C5 C7 120.7(4) . . ?
C3 C5 C7 128.3(4) . . ?
C5 C6 S3 112.6(3) . . ?
C5 C6 H6 123.7 . . ?
S3 C6 H6 123.7 . . ?
C8 C7 C10 110.8(4) . . ?
C8 C7 C5 121.2(4) . . ?
C10 C7 C5 128.0(3) . . ?
C7 C8 S4 112.6(3) . . ?
C7 C8 H8 123.7 . . ?
S4 C8 H8 123.7 . . ?
C10 C9 S4 111.3(3) . . ?
C10 C9 H9 124.4 . . ?
S4 C9 H9 124.4 . . ?
C9 C10 C7 111.5(4) . . ?
C9 C10 C12 119.1(4) . . ?
C7 C10 C12 129.2(4) . . ?
C17 C11 C14 123.9(4) . . ?
C17 C11 S1 124.0(3) . . ?
C14 C11 S1 111.9(3) . . ?
C13 C12 C14 111.6(3) . . ?
C13 C12 C10 119.1(4) . . ?
C14 C12 C10 127.6(3) . . ?
C12 C13 S1 114.0(3) . . ?
C12 C13 H13 123.0 . . ?
S1 C13 H13 123.0 . . ?
C11 C14 C15 116.9(3) . . ?
C11 C14 C12 110.6(3) . . ?
C15 C14 C12 132.3(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C2 111.4(3) . . ?
C14 C15 C2 131.2(3) . . ?
C15 C16 C18 124.5(4) . . ?
C15 C16 S2 111.4(3) . . ?
C18 C16 S2 124.1(3) . . ?
C18 C17 C11 118.5(3) . . ?
C18 C17 C25 121.0(3) . . ?
C11 C17 C25 120.4(3) . . ?
C17 C18 C16 117.8(3) . . ?
C17 C18 C19 121.4(3) . . ?
C16 C18 C19 120.8(3) . . ?
C24 C19 C20 118.4(4) . . ?
C24 C19 C18 121.2(3) . . ?
C20 C19 C18 120.3(4) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.1(4) . . ?
C30 C25 C17 120.0(3) . . ?
C26 C25 C17 120.7(3) . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
Cl1 C31 Cl3 112.7(11) . . ?
Cl1 C31 H31 109.0 . . ?
Cl3 C31 H31 109.0 . . ?
Cl1 C31 H32 109.0 . . ?
Cl3 C31 H32 109.0 . . ?
H31 C31 H32 107.8 . . ?
Cl4 C32 Cl5 128(3) . . ?
Cl4 C32 H33 105.3 . . ?
Cl5 C32 H33 105.3 . . ?
Cl4 C32 H34 105.3 . . ?
Cl5 C32 H34 105.3 . . ?
H33 C32 H34 106.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1416542'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H67 B4 O8 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         931.48

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2323(6)
_cell_length_b                   13.9489(7)
_cell_length_c                   16.2345(8)
_cell_angle_alpha                76.272(2)
_cell_angle_beta                 81.959(2)
_cell_angle_gamma                78.768(2)
_cell_volume                     2626.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.5958
_cell_measurement_theta_max      28.6339
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994

_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            18066
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             8799
_reflns_number_gt                7780
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1563
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         8799
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+5.1023P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6028(3) 0.3811(2) 0.1226(2) 0.0246(7) Uani d . . . 1 . .
B B2 0.4732(3) -0.0464(2) 0.3574(2) 0.0254(7) Uani d . . . 1 . .
B B3 0.0254(3) 0.2215(2) 0.2658(2) 0.0244(7) Uani d . . . 1 . .
B B4 0.2649(3) 0.5353(2) 0.4122(2) 0.0242(7) Uani d . . . 1 . .
C C1 0.5386(2) 0.2925(2) 0.15893(17) 0.0230(6) Uani d . . . 1 . .
C C2 0.4676(2) 0.2728(2) 0.23274(17) 0.0205(5) Uani d . . . 1 . .
C C3 0.4252(2) 0.1813(2) 0.24372(17) 0.0220(6) Uani d . . . 1 . .
C C4 0.4630(2) 0.1348(2) 0.17753(18) 0.0266(6) Uani d . . . 1 . .
H H4 0.4425 0.074 0.1732 0.032 Uiso calc U . R 1 . .
C C5 0.3771(2) 0.0420(2) 0.36671(18) 0.0249(6) Uani d . . . 1 . .
C C6 0.3531(2) 0.13883(19) 0.31943(17) 0.0212(6) Uani d . . . 1 . .
C C7 0.2486(2) 0.1923(2) 0.34845(17) 0.0223(6) Uani d . . . 1 . .
C C8 0.1968(2) 0.1361(2) 0.41853(18) 0.0239(6) Uani d . . . 1 . .
H H8 0.1276 0.1598 0.4476 0.029 Uiso calc U . R 1 . .
C C9 0.0923(2) 0.3032(2) 0.27045(17) 0.0239(6) Uani d . . . 1 . .
C C10 0.1940(2) 0.2916(2) 0.30309(16) 0.0208(6) Uani d . . . 1 . .
C C11 0.2344(2) 0.3839(2) 0.29235(16) 0.0210(6) Uani d . . . 1 . .
C C12 0.1614(2) 0.4636(2) 0.25226(17) 0.0226(6) Uani d . . . 1 . .
H H12 0.1735 0.531 0.2397 0.027 Uiso calc U . R 1 . .
C C13 0.3500(2) 0.4583(2) 0.37063(17) 0.0219(6) Uani d . . . 1 . .
C C14 0.3410(2) 0.39332(19) 0.32068(16) 0.0193(5) Uani d . . . 1 . .
C C15 0.4469(2) 0.33822(19) 0.29516(17) 0.0203(5) Uani d . . . 1 . .
C C16 0.5326(2) 0.3610(2) 0.32865(18) 0.0239(6) Uani d . . . 1 . .
H H16 0.6087 0.331 0.3196 0.029 Uiso calc U . R 1 . .
C C17 0.6669(2) 0.5264(2) 0.1098(2) 0.0323(7) Uani d . . . 1 . .
C C18 0.7382(3) 0.5113(3) 0.1832(2) 0.0437(8) Uani d . . . 1 . .
H H18A 0.6917 0.5342 0.2314 0.066 Uiso calc U . R 1 . .
H H18B 0.7995 0.55 0.1646 0.066 Uiso calc U . R 1 . .
H H18C 0.7692 0.4401 0.2008 0.066 Uiso calc U . R 1 . .
C C19 0.6182(3) 0.6362(3) 0.0816(3) 0.0482(9) Uani d . . . 1 . .
H H19A 0.5629 0.6436 0.0414 0.072 Uiso calc U . R 1 . .
H H19B 0.6784 0.6735 0.0539 0.072 Uiso calc U . R 1 . .
H H19C 0.582 0.6624 0.1314 0.072 Uiso calc U . R 1 . .
C C20 0.7252(2) 0.4740(2) 0.0367(2) 0.0340(7) Uani d . . . 1 . .
C C21 0.8519(3) 0.4635(3) 0.0246(2) 0.0494(9) Uani d . . . 1 . .
H H21A 0.8829 0.4249 0.0774 0.074 Uiso calc U . R 1 . .
H H21B 0.8733 0.53 0.0104 0.074 Uiso calc U . R 1 . .
H H21C 0.8813 0.4287 -0.0217 0.074 Uiso calc U . R 1 . .
C C22 0.6759(3) 0.5193(3) -0.0481(2) 0.0476(9) Uani d . . . 1 . .
H H22A 0.7044 0.4753 -0.088 0.071 Uiso calc U . R 1 . .
H H22B 0.6976 0.5852 -0.0718 0.071 Uiso calc U . R 1 . .
H H22C 0.5941 0.5267 -0.039 0.071 Uiso calc U . R 1 . .
C C23 0.6296(2) -0.1411(2) 0.3092(2) 0.0302(7) Uani d . . . 1 . .
C C24 0.7542(3) -0.1527(3) 0.3153(3) 0.0493(10) Uani d . . . 1 . .
H H24A 0.7881 -0.11 0.2652 0.074 Uiso calc U . R 1 . .
H H24B 0.7888 -0.2228 0.3178 0.074 Uiso calc U . R 1 . .
H H24C 0.7662 -0.133 0.367 0.074 Uiso calc U . R 1 . .
C C25 0.6077(3) -0.1528(3) 0.2227(2) 0.0419(8) Uani d . . . 1 . .
H H25A 0.5269 -0.1452 0.22 0.063 Uiso calc U . R 1 . .
H H25B 0.6439 -0.2194 0.2142 0.063 Uiso calc U . R 1 . .
H H25C 0.6383 -0.1015 0.178 0.063 Uiso calc U . R 1 . .
C C26 0.5667(2) -0.2061(2) 0.38518(19) 0.0274(6) Uani d . . . 1 . .
C C27 0.6145(3) -0.2201(2) 0.4697(2) 0.0400(8) Uani d . . . 1 . .
H H27A 0.6278 -0.1555 0.4766 0.06 Uiso calc U . R 1 . .
H H27B 0.6853 -0.2672 0.4705 0.06 Uiso calc U . R 1 . .
H H27C 0.5612 -0.2465 0.5165 0.06 Uiso calc U . R 1 . .
C C28 0.5503(3) -0.3057(2) 0.3706(2) 0.0349(7) Uani d . . . 1 . .
H H28A 0.5071 -0.3401 0.4204 0.052 Uiso calc U . R 1 . .
H H28B 0.6236 -0.3473 0.3617 0.052 Uiso calc U . R 1 . .
H H28C 0.5099 -0.2941 0.3201 0.052 Uiso calc U . R 1 . .
C C29 -0.0172(2) 0.0670(2) 0.27889(19) 0.0254(6) Uani d . . . 1 . .
C C30 -0.0380(3) 0.0237(2) 0.37409(19) 0.0308(7) Uani d . . . 1 . .
H H30A 0.0318 -0.0158 0.3954 0.046 Uiso calc U . R 1 . .
H H30B -0.0951 -0.0193 0.3839 0.046 Uiso calc U . R 1 . .
H H30C -0.064 0.0784 0.4042 0.046 Uiso calc U . R 1 . .
C C31 0.0216(3) -0.0168(2) 0.2311(2) 0.0333(7) Uani d . . . 1 . .
H H31A 0.0425 0.0117 0.1711 0.05 Uiso calc U . R 1 . .
H H31B -0.0393 -0.0547 0.2354 0.05 Uiso calc U . R 1 . .
H H31C 0.0865 -0.0615 0.2561 0.05 Uiso calc U . R 1 . .
C C32 -0.1154(2) 0.1483(2) 0.24244(19) 0.0274(6) Uani d . . . 1 . .
C C33 -0.2308(2) 0.1353(2) 0.2865(2) 0.0341(7) Uani d . . . 1 . .
H H33A -0.2329 0.1367 0.3468 0.051 Uiso calc U . R 1 . .
H H33B -0.2475 0.071 0.2817 0.051 Uiso calc U . R 1 . .
H H33C -0.2867 0.1898 0.2595 0.051 Uiso calc U . R 1 . .
C C34 -0.1147(3) 0.1642(3) 0.1460(2) 0.0373(7) Uani d . . . 1 . .
H H34A -0.1688 0.2239 0.1251 0.056 Uiso calc U . R 1 . .
H H34B -0.1353 0.1056 0.1323 0.056 Uiso calc U . R 1 . .
H H34C -0.0397 0.1731 0.1187 0.056 Uiso calc U . R 1 . .
C C35 0.1087(3) 0.6407(2) 0.4480(2) 0.0400(8) Uani d . . . 1 A 1
C C36 -0.0030(3) 0.6335(4) 0.4951(4) 0.0721(14) Uani d . . . 1 A 1
H H36A -0.0567 0.6346 0.4553 0.108 Uiso calc U . R 1 A 1
H H36B -0.0274 0.6904 0.5228 0.108 Uiso calc U . R 1 A 1
H H36C 0.0011 0.5709 0.5384 0.108 Uiso calc U . R 1 A 1
C C37 0.0961(5) 0.7277(3) 0.3680(3) 0.0829(16) Uani d . . . 1 A 1
H H37A 0.1704 0.74 0.3412 0.124 Uiso calc U . R 1 A 1
H H37B 0.0541 0.7885 0.3851 0.124 Uiso calc U . R 1 A 1
H H37C 0.0557 0.7096 0.3274 0.124 Uiso calc U . R 1 A 1
O O7 0.15171(17) 0.55111(15) 0.41281(14) 0.0328(5) Uani d . . . 1 A 1
C C38 0.2029(3) 0.6467(3) 0.4964(3) 0.0477(9) Uani d . . . 1 A 1
C C39 0.1922(4) 0.5805(4) 0.5885(3) 0.0633(12) Uani d . . . 1 A 1
H H39A 0.168 0.5181 0.5867 0.095 Uiso calc U . R 1 A 1
H H39B 0.137 0.6169 0.6249 0.095 Uiso calc U . R 1 A 1
H H39C 0.265 0.565 0.6117 0.095 Uiso calc U . R 1 A 1
C C40 0.2254(3) 0.7448(3) 0.5039(3) 0.0622(12) Uani d . . . 1 A 1
H H40A 0.2909 0.7343 0.5356 0.093 Uiso calc U . R 1 A 1
H H40B 0.1602 0.779 0.5343 0.093 Uiso calc U . R 1 A 1
H H40C 0.2401 0.786 0.4469 0.093 Uiso calc U . R 1 A 1
O O8 0.30244(17) 0.59622(16) 0.45259(14) 0.0339(5) Uani d . . . 1 A 1
C C1H 0.6912(8) 0.2565(11) 0.8569(6) 0.188(6) Uani d . . . 1 . .
H H1H1 0.6666 0.2866 0.9066 0.282 Uiso calc U . R 1 . .
H H1H2 0.6406 0.2871 0.8126 0.282 Uiso calc U . R 1 . .
H H1H3 0.7675 0.2679 0.8349 0.282 Uiso calc U . R 1 . .
C C2H 0.6896(6) 0.1387(11) 0.8842(6) 0.181(6) Uani d . . . 1 . .
H H2H1 0.6132 0.1285 0.9097 0.217 Uiso calc U . R 1 . .
H H2H2 0.705 0.111 0.8322 0.217 Uiso calc U . R 1 . .
C C3H 0.7717(5) 0.0801(7) 0.9463(4) 0.120(3) Uani d . . . 1 . .
H H3H 0.8202 0.1118 0.9678 0.144 Uiso calc U . R 1 . .
C C4H 0.7735(5) -0.0350(7) 0.9735(4) 0.122(3) Uani d . . . 1 . .
H H4H1 0.6995 -0.0471 1.0033 0.147 Uiso calc U . R 1 . .
H H4H2 0.7845 -0.0626 0.9216 0.147 Uiso calc U . R 1 . .
C C5H 0.8641(5) -0.0922(6) 1.0316(4) 0.113(3) Uani d . . . 1 . .
H H5H1 0.8503 -0.0661 1.0844 0.135 Uiso calc U . R 1 . .
H H5H2 0.9372 -0.076 1.0029 0.135 Uiso calc U . R 1 . .
C C6H 0.8752(7) -0.2079(6) 1.0578(5) 0.143(4) Uani d . . . 1 . .
H H6H1 0.8029 -0.225 1.0875 0.172 Uiso calc U . R 1 . .
H H6H2 0.8894 -0.235 1.0054 0.172 Uiso calc U . R 1 . .
C C7H 0.9690(8) -0.2604(7) 1.1160(7) 0.144(4) Uani d . . . 1 . .
H H7H1 1.0411 -0.2437 1.0876 0.217 Uiso calc U . R 1 . .
H H7H2 0.9721 -0.3331 1.1275 0.217 Uiso calc U . R 1 . .
H H7H3 0.9532 -0.2378 1.1698 0.217 Uiso calc U . R 1 . .
O O1 0.57374(16) 0.47189(15) 0.14392(13) 0.0286(5) Uani d . . . 1 . .
O O2 0.69583(16) 0.37374(16) 0.06531(13) 0.0309(5) Uani d . . . 1 . .
O O3 0.57726(16) -0.03915(14) 0.31606(13) 0.0271(4) Uani d . . . 1 . .
O O4 0.45696(16) -0.14239(14) 0.39197(13) 0.0269(4) Uani d . . . 1 . .
O O5 0.07382(15) 0.12424(14) 0.26821(13) 0.0269(4) Uani d . . . 1 . .
O O6 -0.08714(16) 0.24002(14) 0.25838(13) 0.0276(4) Uani d . . . 1 . .
S S1 0.55162(6) 0.19861(5) 0.10332(4) 0.02732(18) Uani d . . . 1 . .
S S2 0.27101(6) 0.01877(5) 0.44747(4) 0.02582(18) Uani d . . . 1 . .
S S3 0.04689(6) 0.42788(5) 0.22767(5) 0.02536(18) Uani d . . . 1 . .
S S4 0.48850(6) 0.44893(5) 0.38815(4) 0.02460(18) Uani 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.359(4) ?
B1 O2 . 1.370(4) ?
B1 C1 . 1.548(4) ?
B2 O3 . 1.364(4) ?
B2 O4 . 1.365(4) ?
B2 C5 . 1.549(4) ?
B3 O5 . 1.365(4) ?
B3 O6 . 1.367(4) ?
B3 C9 . 1.547(4) ?
B4 O7 . 1.358(4) ?
B4 O8 . 1.365(4) ?
B4 C13 . 1.551(4) ?
C1 C2 . 1.382(4) ?
C1 S1 . 1.730(3) ?
C2 C3 . 1.433(4) ?
C2 C15 . 1.483(4) ?
C3 C4 . 1.366(4) ?
C3 C6 . 1.481(4) ?
C4 S1 . 1.709(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.384(4) ?
C5 S2 . 1.730(3) ?
C6 C7 . 1.428(4) ?
C7 C8 . 1.371(4) ?
C7 C10 . 1.483(4) ?
C8 S2 . 1.702(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.386(4) ?
C9 S3 . 1.725(3) ?
C10 C11 . 1.432(4) ?
C11 C12 . 1.374(4) ?
C11 C14 . 1.480(4) ?
C12 S3 . 1.701(3) ?
C12 H12 . 0.95 ?
C13 C14 . 1.380(4) ?
C13 S4 . 1.732(3) ?
C14 C15 . 1.433(4) ?
C15 C16 . 1.366(4) ?
C16 S4 . 1.699(3) ?
C16 H16 . 0.95 ?
C17 O1 . 1.464(3) ?
C17 C19 . 1.516(5) ?
C17 C18 . 1.525(5) ?
C17 C20 . 1.556(5) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 O2 . 1.463(4) ?
C20 C21 . 1.517(4) ?
C20 C22 . 1.527(5) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 O3 . 1.464(3) ?
C23 C24 . 1.516(4) ?
C23 C25 . 1.517(5) ?
C23 C26 . 1.553(4) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 O4 . 1.464(3) ?
C26 C28 . 1.519(4) ?
C26 C27 . 1.522(5) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 O5 . 1.460(3) ?
C29 C31 . 1.517(4) ?
C29 C30 . 1.525(4) ?
C29 C32 . 1.559(4) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 O6 . 1.476(3) ?
C32 C33 . 1.514(4) ?
C32 C34 . 1.527(4) ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 O7 . 1.470(4) ?
C35 C36 . 1.479(5) ?
C35 C38 . 1.508(5) ?
C35 C37 . 1.556(6) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 O8 . 1.465(4) ?
C38 C40 . 1.482(5) ?
C38 C39 . 1.564(6) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C1H C2H . 1.600(15) ?
C1H H1H1 . 0.98 ?
C1H H1H2 . 0.98 ?
C1H H1H3 . 0.98 ?
C2H C3H . 1.505(13) ?
C2H H2H1 . 0.99 ?
C2H H2H2 . 0.99 ?
C3H C4H . 1.557(11) ?
C3H H3H . 0.95 ?
C4H C5H . 1.532(11) ?
C4H H4H1 . 0.99 ?
C4H H4H2 . 0.99 ?
C5H C6H . 1.552(11) ?
C5H H5H1 . 0.99 ?
C5H H5H2 . 0.99 ?
C6H C7H . 1.547(12) ?
C6H H6H1 . 0.99 ?
C6H H6H2 . 0.99 ?
C7H H7H1 . 0.98 ?
C7H H7H2 . 0.98 ?
C7H H7H3 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 O2 . . 113.9(3) ?
O1 B1 C1 . . 124.2(3) ?
O2 B1 C1 . . 121.9(3) ?
O3 B2 O4 . . 113.9(3) ?
O3 B2 C5 . . 126.2(3) ?
O4 B2 C5 . . 119.9(3) ?
O5 B3 O6 . . 113.8(3) ?
O5 B3 C9 . . 122.9(3) ?
O6 B3 C9 . . 123.3(3) ?
O7 B4 O8 . . 113.6(3) ?
O7 B4 C13 . . 126.6(3) ?
O8 B4 C13 . . 119.8(3) ?
C2 C1 B1 . . 130.3(3) ?
C2 C1 S1 . . 110.2(2) ?
B1 C1 S1 . . 119.5(2) ?
C1 C2 C3 . . 113.0(2) ?
C1 C2 C15 . . 121.5(2) ?
C3 C2 C15 . . 125.4(2) ?
C4 C3 C2 . . 112.1(2) ?
C4 C3 C6 . . 123.4(2) ?
C2 C3 C6 . . 124.5(2) ?
C3 C4 S1 . . 112.1(2) ?
C3 C4 H4 . . 123.9 ?
S1 C4 H4 . . 123.9 ?
C6 C5 B2 . . 132.9(2) ?
C6 C5 S2 . . 110.1(2) ?
B2 C5 S2 . . 116.9(2) ?
C5 C6 C7 . . 113.1(2) ?
C5 C6 C3 . . 123.7(2) ?
C7 C6 C3 . . 123.2(2) ?
C8 C7 C6 . . 112.0(2) ?
C8 C7 C10 . . 122.8(2) ?
C6 C7 C10 . . 124.8(2) ?
C7 C8 S2 . . 112.2(2) ?
C7 C8 H8 . . 123.9 ?
S2 C8 H8 . . 123.9 ?
C10 C9 B3 . . 128.6(2) ?
C10 C9 S3 . . 110.0(2) ?
B3 C9 S3 . . 121.3(2) ?
C9 C10 C11 . . 113.3(2) ?
C9 C10 C7 . . 121.1(2) ?
C11 C10 C7 . . 125.4(2) ?
C12 C11 C10 . . 111.4(2) ?
C12 C11 C14 . . 123.9(2) ?
C10 C11 C14 . . 124.7(2) ?
C11 C12 S3 . . 112.4(2) ?
C11 C12 H12 . . 123.8 ?
S3 C12 H12 . . 123.8 ?
C14 C13 B4 . . 134.1(3) ?
C14 C13 S4 . . 110.29(19) ?
B4 C13 S4 . . 115.6(2) ?
C13 C14 C15 . . 113.0(2) ?
C13 C14 C11 . . 124.2(2) ?
C15 C14 C11 . . 122.7(2) ?
C16 C15 C14 . . 111.5(2) ?
C16 C15 C2 . . 121.9(2) ?
C14 C15 C2 . . 126.2(2) ?
C15 C16 S4 . . 112.8(2) ?
C15 C16 H16 . . 123.6 ?
S4 C16 H16 . . 123.6 ?
O1 C17 C19 . . 107.8(2) ?
O1 C17 C18 . . 106.2(2) ?
C19 C17 C18 . . 110.2(3) ?
O1 C17 C20 . . 102.6(2) ?
C19 C17 C20 . . 115.1(3) ?
C18 C17 C20 . . 114.0(3) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O2 C20 C21 . . 108.3(3) ?
O2 C20 C22 . . 106.4(3) ?
C21 C20 C22 . . 110.6(3) ?
O2 C20 C17 . . 102.4(2) ?
C21 C20 C17 . . 115.1(3) ?
C22 C20 C17 . . 113.3(3) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O3 C23 C24 . . 108.6(2) ?
O3 C23 C25 . . 106.4(2) ?
C24 C23 C25 . . 110.7(3) ?
O3 C23 C26 . . 102.4(2) ?
C24 C23 C26 . . 114.2(3) ?
C25 C23 C26 . . 113.7(3) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O4 C26 C28 . . 108.6(2) ?
O4 C26 C27 . . 106.1(2) ?
C28 C26 C27 . . 110.8(3) ?
O4 C26 C23 . . 101.7(2) ?
C28 C26 C23 . . 115.1(2) ?
C27 C26 C23 . . 113.6(3) ?
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 ?
O5 C29 C31 . . 107.9(2) ?
O5 C29 C30 . . 106.7(2) ?
C31 C29 C30 . . 110.2(2) ?
O5 C29 C32 . . 102.5(2) ?
C31 C29 C32 . . 115.3(3) ?
C30 C29 C32 . . 113.5(2) ?
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 ?
O6 C32 C33 . . 108.5(2) ?
O6 C32 C34 . . 106.5(2) ?
C33 C32 C34 . . 110.7(3) ?
O6 C32 C29 . . 101.9(2) ?
C33 C32 C29 . . 115.4(2) ?
C34 C32 C29 . . 112.9(2) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
O7 C35 C36 . . 110.4(3) ?
O7 C35 C38 . . 103.0(2) ?
C36 C35 C38 . . 118.3(4) ?
O7 C35 C37 . . 104.1(3) ?
C36 C35 C37 . . 108.7(4) ?
C38 C35 C37 . . 111.3(4) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
B4 O7 C35 . . 106.6(2) ?
O8 C38 C40 . . 108.4(3) ?
O8 C38 C35 . . 103.6(3) ?
C40 C38 C35 . . 120.9(4) ?
O8 C38 C39 . . 105.2(3) ?
C40 C38 C39 . . 107.2(4) ?
C35 C38 C39 . . 110.4(3) ?
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 ?
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 ?
B4 O8 C38 . . 106.1(2) ?
C2H C1H H1H1 . . 109.5 ?
C2H C1H H1H2 . . 109.5 ?
H1H1 C1H H1H2 . . 109.5 ?
C2H C1H H1H3 . . 109.5 ?
H1H1 C1H H1H3 . . 109.5 ?
H1H2 C1H H1H3 . . 109.5 ?
C3H C2H C1H . . 115.4(8) ?
C3H C2H H2H1 . . 108.4 ?
C1H C2H H2H1 . . 108.4 ?
C3H C2H H2H2 . . 108.4 ?
C1H C2H H2H2 . . 108.4 ?
H2H1 C2H H2H2 . . 107.5 ?
C2H C3H C4H . . 116.8(7) ?
C2H C3H H3H . . 121.6 ?
C4H C3H H3H . . 121.6 ?
C5H C4H C3H . . 114.8(5) ?
C5H C4H H4H1 . . 108.6 ?
C3H C4H H4H1 . . 108.6 ?
C5H C4H H4H2 . . 108.6 ?
C3H C4H H4H2 . . 108.6 ?
H4H1 C4H H4H2 . . 107.5 ?
C4H C5H C6H . . 117.9(6) ?
C4H C5H H5H1 . . 107.8 ?
C6H C5H H5H1 . . 107.8 ?
C4H C5H H5H2 . . 107.8 ?
C6H C5H H5H2 . . 107.8 ?
H5H1 C5H H5H2 . . 107.2 ?
C7H C6H C5H . . 114.9(6) ?
C7H C6H H6H1 . . 108.6 ?
C5H C6H H6H1 . . 108.6 ?
C7H C6H H6H2 . . 108.6 ?
C5H C6H H6H2 . . 108.6 ?
H6H1 C6H H6H2 . . 107.5 ?
C6H C7H H7H1 . . 109.5 ?
C6H C7H H7H2 . . 109.5 ?
H7H1 C7H H7H2 . . 109.5 ?
C6H C7H H7H3 . . 109.5 ?
H7H1 C7H H7H3 . . 109.5 ?
H7H2 C7H H7H3 . . 109.5 ?
B1 O1 C17 . . 106.7(2) ?
B1 O2 C20 . . 106.9(2) ?
B2 O3 C23 . . 106.0(2) ?
B2 O4 C26 . . 106.6(2) ?
B3 O5 C29 . . 106.9(2) ?
B3 O6 C32 . . 106.7(2) ?
C4 S1 C1 . . 92.60(13) ?
C8 S2 C5 . . 92.69(13) ?
C12 S3 C9 . . 92.88(13) ?
C16 S4 C13 . . 92.34(13) ?



