#------------------------------------------------------------------------------
#$Date: 2025-01-06 14:32:22 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717391
loop_
_publ_author_name
'Youssef, Khalil'
'Vacher, Antoine'
'Khrueawatthanawet, Thanaphon'
'Roisnel, Thierry'
'Barrière, Frédéric'
'Lorcy, Dominique'
_publ_section_title
;
 Electrostatic vs. electronic interactions within oxidized
 multinuclear Pt(bipyridine)(dithiolene) complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19388
_journal_page_last               19402
_journal_paper_doi               10.1039/d4dt02514h
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H60 S6 Sn3'
_chemical_formula_sum            'C36 H60 S6 Sn3'
_chemical_formula_weight         1041.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.935(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.488(2)
_cell_length_b                   35.420(5)
_cell_length_c                   10.2719(14)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4812
_cell_measurement_theta_min      2.4466
_cell_measurement_wavelength     0.710730
_cell_volume                     4271.3(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0197577
_diffrn_orient_matrix_UB_12      0.0167271
_diffrn_orient_matrix_UB_13      -0.0682162
_diffrn_orient_matrix_UB_21      0.0662486
_diffrn_orient_matrix_UB_22      0.0191926
_diffrn_orient_matrix_UB_23      0.0472995
_diffrn_orient_matrix_UB_31      0.0771036
_diffrn_orient_matrix_UB_32      -0.0122042
_diffrn_orient_matrix_UB_33      -0.0191131
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42187
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.081
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0053P)²+15.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                9390
_reflns_number_total             9698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02514h2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7717390--7717392.cif.'
_cod_original_cell_volume        4271.2(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717391
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.3134(3) 0.36125(8) 0.1627(3) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.3984(3) 0.38792(9) 0.1723(3) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.444673 0.385259 0.116227 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4160(3) 0.41846(9) 0.2636(3) 0.0199(6) Uani 1 1 d . . . . .
C4 C 0.3460(3) 0.42284(9) 0.3428(3) 0.0200(6) Uani 1 1 d . . . . .
H4 H 0.357555 0.443591 0.404735 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2584(3) 0.39696(8) 0.3323(3) 0.0190(6) Uani 1 1 d . . . . .
C6 C 0.2452(3) 0.36596(8) 0.2447(3) 0.0188(6) Uani 1 1 d . . . . .
H6 H 0.188533 0.347645 0.240565 0.023 Uiso 1 1 calc R U . . .
Sn1 Sn 0.26177(2) 0.24256(2) -0.05319(2) 0.02322(6) Uani 1 1 d . . . . .
S1 S 0.26081(10) 0.28558(2) 0.13269(9) 0.0326(2) Uani 1 1 d . . . . .
S2 S 0.30978(9) 0.29556(2) -0.17352(9) 0.03005(19) Uani 1 1 d . . . . .
C11 C 0.2991(3) 0.32832(8) 0.0695(3) 0.0193(6) Uani 1 1 d . . . . .
C12 C 0.3147(3) 0.33107(9) -0.0530(3) 0.0216(6) Uani 1 1 d . . . . .
H12 H 0.330605 0.355730 -0.077928 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3974(3) 0.20204(10) 0.0127(4) 0.0291(7) Uani 1 1 d . . . . .
H13A H 0.409337 0.195007 0.109905 0.035 Uiso 1 1 calc R U . . .
H13B H 0.373408 0.179001 -0.044429 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5106(4) 0.21546(15) 0.0032(5) 0.0477(11) Uani 1 1 d . . . . .
H14A H 0.562643 0.193573 0.016967 0.057 Uiso 1 1 calc R U . . .
H14B H 0.497371 0.225531 -0.090909 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5674(5) 0.24550(17) 0.1081(7) 0.0635(15) Uani 1 1 d . . . . .
H15A H 0.510576 0.265100 0.106761 0.076 Uiso 1 1 calc R U . . .
H15B H 0.628056 0.257659 0.080915 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6198(6) 0.2301(2) 0.2559(6) 0.0805(19) Uani 1 1 d . . . . .
H16A H 0.559616 0.219368 0.285708 0.121 Uiso 1 1 calc R U . . .
H16B H 0.657773 0.250639 0.318559 0.121 Uiso 1 1 calc R U . . .
H16C H 0.675570 0.210426 0.257877 0.121 Uiso 1 1 calc R U . . .
C17A C 0.0858(4) 0.22821(12) -0.1499(5) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H17A H 0.078289 0.205384 -0.207975 0.053 Uiso 0.708(5) 1 calc R U P A 1
H17B H 0.050734 0.222920 -0.078652 0.053 Uiso 0.708(5) 1 calc R U P A 1
C18A C 0.0260(5) 0.26178(18) -0.2397(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H18A H 0.032452 0.284127 -0.179583 0.053 Uiso 0.708(5) 1 calc R U P A 1
H18B H 0.065363 0.267736 -0.306094 0.053 Uiso 0.708(5) 1 calc R U P A 1
C19A C -0.0991(5) 0.25433(17) -0.3196(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H19A H -0.106158 0.231946 -0.379621 0.053 Uiso 0.708(5) 1 calc R U P A 1
H19B H -0.139237 0.248783 -0.253609 0.053 Uiso 0.708(5) 1 calc R U P A 1
C20A C -0.1545(5) 0.28810(17) -0.4081(7) 0.0441(6) Uani 0.708(5) 1 d . . P A 1
H20A H -0.234976 0.282543 -0.458308 0.066 Uiso 0.708(5) 1 calc R U P A 1
H20B H -0.148740 0.310178 -0.348540 0.066 Uiso 0.708(5) 1 calc R U P A 1
H20C H -0.115694 0.293358 -0.474423 0.066 Uiso 0.708(5) 1 calc R U P A 1
C17B C 0.0858(4) 0.22821(12) -0.1499(5) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H17C H 0.075798 0.219468 -0.244861 0.053 Uiso 0.292(5) 1 calc R U P A 2
H17D H 0.070353 0.206241 -0.099335 0.053 Uiso 0.292(5) 1 calc R U P A 2
C18B C -0.0126(13) 0.2590(4) -0.1626(17) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H18C H -0.083029 0.246044 -0.163629 0.053 Uiso 0.292(5) 1 calc R U P A 2
H18D H 0.012030 0.276034 -0.081170 0.053 Uiso 0.292(5) 1 calc R U P A 2
C19B C -0.0359(13) 0.2814(4) -0.2900(17) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H19C H 0.036565 0.291902 -0.293339 0.053 Uiso 0.292(5) 1 calc R U P A 2
H19D H -0.086145 0.302824 -0.287778 0.053 Uiso 0.292(5) 1 calc R U P A 2
C20B C -0.0924(13) 0.2581(4) -0.4204(18) 0.0441(6) Uani 0.292(5) 1 d . . P A 2
H20D H -0.106252 0.274140 -0.502275 0.066 Uiso 0.292(5) 1 calc R U P A 2
H20E H -0.042341 0.237145 -0.424169 0.066 Uiso 0.292(5) 1 calc R U P A 2
H20F H -0.165058 0.248067 -0.418607 0.066 Uiso 0.292(5) 1 calc R U P A 2
Sn2 Sn 0.69534(2) 0.50281(2) 0.23573(2) 0.02032(6) Uani 1 1 d . . . . .
S11 S 0.70457(8) 0.48148(3) 0.46394(8) 0.02838(18) Uani 1 1 d . . . . .
S12 S 0.52721(7) 0.46342(3) 0.13070(8) 0.02603(17) Uani 1 1 d . . . . .
C21 C 0.5131(3) 0.44492(9) 0.2841(3) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.5829(3) 0.45280(9) 0.4122(3) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.564011 0.441299 0.485041 0.028 Uiso 1 1 calc R U . . .
C23 C 0.8310(3) 0.47860(10) 0.1780(4) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.888759 0.468195 0.262367 0.032 Uiso 1 1 calc R U . . .
H23B H 0.799574 0.457198 0.114465 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8904(3) 0.50517(12) 0.1090(4) 0.0340(8) Uani 1 1 d . . . . .
H24A H 0.953995 0.491453 0.093156 0.041 Uiso 1 1 calc R U . . .
H24B H 0.923668 0.526315 0.173005 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8136(4) 0.52137(11) -0.0285(4) 0.0365(9) Uani 1 1 d . . . . .
H25A H 0.750601 0.535450 -0.012797 0.044 Uiso 1 1 calc R U . . .
H25B H 0.858018 0.539526 -0.062922 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7636(4) 0.49170(13) -0.1386(4) 0.0451(10) Uani 1 1 d . . . . .
H26A H 0.825323 0.477599 -0.154910 0.068 Uiso 1 1 calc R U . . .
H26B H 0.716785 0.503973 -0.224687 0.068 Uiso 1 1 calc R U . . .
H26C H 0.716237 0.474314 -0.107385 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6471(3) 0.56114(9) 0.2160(4) 0.0251(7) Uani 1 1 d . . . . .
H27A H 0.707744 0.576176 0.283495 0.030 Uiso 1 1 calc R U . . .
H27B H 0.639486 0.570032 0.121948 0.030 Uiso 1 1 calc R U . . .
C28 C 0.5355(4) 0.56757(11) 0.2409(4) 0.0367(9) Uani 1 1 d . . . . .
H28A H 0.474555 0.553285 0.170817 0.044 Uiso 1 1 calc R U . . .
H28B H 0.542268 0.557421 0.333182 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5012(4) 0.60857(13) 0.2343(6) 0.0548(13) Uani 1 1 d . . . . .
H29A H 0.562611 0.622905 0.303572 0.066 Uiso 1 1 calc R U . . .
H29B H 0.493566 0.618632 0.141605 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3912(6) 0.61505(18) 0.2606(8) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.330565 0.600037 0.195211 0.129 Uiso 1 1 calc R U . . .
H30B H 0.371114 0.641876 0.248227 0.129 Uiso 1 1 calc R U . . .
H30C H 0.400315 0.607443 0.355523 0.129 Uiso 1 1 calc R U . . .
Sn3 Sn 0.01475(2) 0.39190(2) 0.58344(3) 0.02816(6) Uani 1 1 d . . . . .
S21 S 0.06279(7) 0.45409(2) 0.52278(9) 0.02461(16) Uani 1 1 d . . . . .
S22 S 0.15612(8) 0.36342(2) 0.50169(10) 0.02821(18) Uani 1 1 d . . . . .
C31 C 0.1825(3) 0.40354(9) 0.4143(3) 0.0197(6) Uani 1 1 d . . . . .
C32 C 0.1432(3) 0.43840(9) 0.4232(3) 0.0204(6) Uani 1 1 d . . . . .
H32 H 0.161627 0.457093 0.367917 0.024 Uiso 1 1 calc R U . . .
C33A C -0.1573(4) 0.38005(17) 0.4556(6) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H33A H -0.187454 0.360035 0.500849 0.074 Uiso 0.658(7) 1 calc R U P B 1
H33B H -0.203583 0.403009 0.451141 0.074 Uiso 0.658(7) 1 calc R U P B 1
C34A C -0.1728(4) 0.36800(17) 0.3137(6) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H34A H -0.120636 0.346910 0.314260 0.074 Uiso 0.658(7) 1 calc R U P B 1
H34B H -0.157115 0.389179 0.259918 0.074 Uiso 0.658(7) 1 calc R U P B 1
C35A C -0.3011(7) 0.3549(3) 0.2480(11) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H35A H -0.314281 0.332544 0.298623 0.074 Uiso 0.658(7) 1 calc R U P B 1
H35B H -0.352228 0.375355 0.256589 0.074 Uiso 0.658(7) 1 calc R U P B 1
C36A C -0.3272(7) 0.3453(3) 0.1019(9) 0.0620(8) Uani 0.658(7) 1 d . . P B 1
H36A H -0.406820 0.337232 0.062221 0.093 Uiso 0.658(7) 1 calc R U P B 1
H36B H -0.315069 0.367549 0.051786 0.093 Uiso 0.658(7) 1 calc R U P B 1
H36C H -0.277194 0.324819 0.093741 0.093 Uiso 0.658(7) 1 calc R U P B 1
C33B C -0.1573(4) 0.38005(17) 0.4556(6) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H33C H -0.187454 0.360035 0.500849 0.074 Uiso 0.342(7) 1 calc R U P B 3
H33D H -0.203583 0.403009 0.451141 0.074 Uiso 0.342(7) 1 calc R U P B 3
C34B C -0.1728(4) 0.36800(17) 0.3137(6) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H34C H -0.144073 0.341734 0.323017 0.074 Uiso 0.342(7) 1 calc R U P B 3
H34D H -0.117414 0.383173 0.286243 0.074 Uiso 0.342(7) 1 calc R U P B 3
C35B C -0.2796(13) 0.3675(5) 0.187(2) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H35C H -0.323282 0.391285 0.177479 0.074 Uiso 0.342(7) 1 calc R U P B 3
H35D H -0.261584 0.363239 0.101085 0.074 Uiso 0.342(7) 1 calc R U P B 3
C36B C -0.3430(13) 0.3347(5) 0.2176(19) 0.0620(8) Uani 0.342(7) 1 d . . P B 3
H36D H -0.415284 0.331349 0.141417 0.093 Uiso 0.342(7) 1 calc R U P B 3
H36E H -0.296905 0.311760 0.227986 0.093 Uiso 0.342(7) 1 calc R U P B 3
H36F H -0.358040 0.339550 0.303683 0.093 Uiso 0.342(7) 1 calc R U P B 3
C37 C 0.0469(3) 0.38465(11) 0.8007(4) 0.0341(8) Uani 1 1 d . . . . .
H37A H 0.064028 0.357801 0.826103 0.041 Uiso 1 1 calc R U . . .
H37B H 0.113982 0.399877 0.854284 0.041 Uiso 1 1 calc R U . . .
C38 C -0.0570(4) 0.39703(12) 0.8368(5) 0.0382(9) Uani 1 1 d . . . . .
H38A H -0.069385 0.424396 0.818165 0.046 Uiso 1 1 calc R U . . .
H38B H -0.125033 0.383588 0.775495 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0454(4) 0.38940(13) 0.9873(5) 0.0420(10) Uani 1 1 d . . . . .
H39A H 0.026662 0.400702 1.048603 0.050 Uiso 1 1 calc R U . . .
H39B H -0.108893 0.401968 1.007291 0.050 Uiso 1 1 calc R U . . .
C40 C -0.0461(4) 0.34791(14) 1.0203(5) 0.0489(11) Uani 1 1 d . . . . .
H40A H -0.118077 0.336631 0.961726 0.073 Uiso 1 1 calc R U . . .
H40B H -0.038309 0.344799 1.117949 0.073 Uiso 1 1 calc R U . . .
H40C H 0.017539 0.335344 1.002767 0.073 Uiso 1 1 calc R U . . .
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 118.7(3) . . ?
C6 C1 C11 121.3(3) . . ?
C2 C1 C11 119.9(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 C21 119.4(3) . . ?
C2 C3 C21 121.1(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C31 122.1(3) . . ?
C4 C5 C31 119.0(3) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C17B Sn1 C13 124.21(15) . . ?
C17A Sn1 C13 124.21(15) . . ?
C17B Sn1 S2 109.83(12) . . ?
C17A Sn1 S2 109.83(12) . . ?
C13 Sn1 S2 111.82(10) . . ?
C17B Sn1 S1 103.44(14) . . ?
C17A Sn1 S1 103.44(14) . . ?
C13 Sn1 S1 112.58(10) . . ?
S2 Sn1 S1 89.06(3) . . ?
C11 S1 Sn1 99.90(11) . . ?
C12 S2 Sn1 98.65(11) . . ?
C12 C11 C1 121.7(3) . . ?
C12 C11 S1 123.3(2) . . ?
C1 C11 S1 115.0(2) . . ?
C11 C12 S2 129.0(2) . . ?
C11 C12 H12 115.5 . . ?
S2 C12 H12 115.5 . . ?
C14 C13 Sn1 114.9(3) . . ?
C14 C13 H13A 108.5 . . ?
Sn1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
Sn1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 113.2(4) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 113.2(5) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17A Sn1 107.9(3) . . ?
C18A C17A H17A 110.1 . . ?
Sn1 C17A H17A 110.1 . . ?
C18A C17A H17B 110.1 . . ?
Sn1 C17A H17B 110.1 . . ?
H17A C17A H17B 108.4 . . ?
C19A C18A C17A 112.9(5) . . ?
C19A C18A H18A 109.0 . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18B 109.0 . . ?
C17A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C20A C19A C18A 111.2(5) . . ?
C20A C19A H19A 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C20A C19A H19B 109.4 . . ?
C18A C19A H19B 109.4 . . ?
H19A C19A H19B 108.0 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18B C17B Sn1 120.6(6) . . ?
C18B C17B H17C 107.2 . . ?
Sn1 C17B H17C 107.2 . . ?
C18B C17B H17D 107.2 . . ?
Sn1 C17B H17D 107.2 . . ?
H17C C17B H17D 106.8 . . ?
C19B C18B C17B 110.5(12) . . ?
C19B C18B H18C 109.6 . . ?
C17B C18B H18C 109.6 . . ?
C19B C18B H18D 109.5 . . ?
C17B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C18B C19B C20B 112.5(13) . . ?
C18B C19B H19C 109.1 . . ?
C20B C19B H19C 109.1 . . ?
C18B C19B H19D 109.1 . . ?
C20B C19B H19D 109.1 . . ?
H19C C19B H19D 107.8 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C27 Sn2 C23 125.47(13) . . ?
C27 Sn2 S11 108.08(10) . . ?
C23 Sn2 S11 111.03(10) . . ?
C27 Sn2 S12 109.69(9) . . ?
C23 Sn2 S12 106.80(10) . . ?
S11 Sn2 S12 89.97(3) . . ?
C22 S11 Sn2 97.84(11) . . ?
C21 S12 Sn2 98.62(11) . . ?
C22 C21 C3 119.8(3) . . ?
C22 C21 S12 124.7(3) . . ?
C3 C21 S12 115.5(2) . . ?
C21 C22 S11 128.8(3) . . ?
C21 C22 H22 115.6 . . ?
S11 C22 H22 115.6 . . ?
C24 C23 Sn2 116.0(2) . . ?
C24 C23 H23A 108.3 . . ?
Sn2 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
Sn2 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 114.4(3) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.6(3) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Sn2 112.0(2) . . ?
C28 C27 H27A 109.2 . . ?
Sn2 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
Sn2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 113.6(4) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.6(5) . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33B Sn3 C37 114.0(2) . . ?
C33A Sn3 C37 114.0(2) . . ?
C33B Sn3 S22 113.79(16) . . ?
C33A Sn3 S22 113.79(16) . . ?
C37 Sn3 S22 114.30(10) . . ?
C33B Sn3 S21 107.78(18) . . ?
C33A Sn3 S21 107.78(18) . . ?
C37 Sn3 S21 113.71(11) . . ?
S22 Sn3 S21 90.91(3) . . ?
C32 S21 Sn3 95.95(11) . . ?
C31 S22 Sn3 97.20(11) . . ?
C32 C31 C5 120.1(3) . . ?
C32 C31 S22 124.6(3) . . ?
C5 C31 S22 115.2(2) . . ?
C31 C32 S21 128.8(3) . . ?
C31 C32 H32 115.6 . . ?
S21 C32 H32 115.6 . . ?
C34A C33A Sn3 115.6(4) . . ?
C34A C33A H33A 108.4 . . ?
Sn3 C33A H33A 108.4 . . ?
C34A C33A H33B 108.4 . . ?
Sn3 C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
C33A C34A C35A 106.3(6) . . ?
C33A C34A H34A 110.5 . . ?
C35A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C35A C34A H34B 110.5 . . ?
H34A C34A H34B 108.7 . . ?
C36A C35A C34A 110.1(8) . . ?
C36A C35A H35A 109.6 . . ?
C34A C35A H35A 109.6 . . ?
C36A C35A H35B 109.6 . . ?
C34A C35A H35B 109.6 . . ?
H35A C35A H35B 108.1 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C34B C33B Sn3 115.6(4) . . ?
C34B C33B H33C 108.4 . . ?
Sn3 C33B H33C 108.4 . . ?
C34B C33B H33D 108.4 . . ?
Sn3 C33B H33D 108.4 . . ?
H33C C33B H33D 107.4 . . ?
C33B C34B C35B 129.7(8) . . ?
C33B C34B H34C 104.9 . . ?
C35B C34B H34C 104.9 . . ?
C33B C34B H34D 104.9 . . ?
C35B C34B H34D 104.9 . . ?
H34C C34B H34D 105.8 . . ?
C36B C35B C34B 101.5(14) . . ?
C36B C35B H35C 111.5 . . ?
C34B C35B H35C 111.5 . . ?
C36B C35B H35D 111.5 . . ?
C34B C35B H35D 111.5 . . ?
H35C C35B H35D 109.3 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38 C37 Sn3 110.1(3) . . ?
C38 C37 H37A 109.6 . . ?
Sn3 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
Sn3 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 113.5(3) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.2(4) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 C6 1.398(4) . ?
C1 C2 1.399(4) . ?
C1 C11 1.481(4) . ?
C2 C3 1.399(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C21 1.489(4) . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C31 1.486(4) . ?
C6 H6 0.9500 . ?
Sn1 C17B 2.142(4) . ?
Sn1 C17A 2.142(4) . ?
Sn1 C13 2.145(4) . ?
Sn1 S2 2.4323(9) . ?
Sn1 S1 2.4460(9) . ?
S1 C11 1.776(3) . ?
S2 C12 1.751(3) . ?
C11 C12 1.341(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.508(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A C18A 1.534(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.520(9) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.519(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C17B C18B 1.615(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.47(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.53(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
Sn2 C27 2.142(3) . ?
Sn2 C23 2.155(3) . ?
Sn2 S11 2.4279(9) . ?
Sn2 S12 2.4440(9) . ?
S11 C22 1.753(3) . ?
S12 C21 1.770(3) . ?
C21 C22 1.337(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.516(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.509(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.506(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Sn3 C33B 2.143(5) . ?
Sn3 C33A 2.143(5) . ?
Sn3 C37 2.144(4) . ?
Sn3 S22 2.4189(9) . ?
Sn3 S21 2.4197(9) . ?
S21 C32 1.751(3) . ?
S22 C31 1.771(3) . ?
C31 C32 1.343(4) . ?
C32 H32 0.9500 . ?
C33A C34A 1.467(8) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.582(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.463(13) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C33B C34B 1.467(8) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.515(17) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.50(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C38 1.530(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.527(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.509(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
C6 C1 C2 C3 0.9(5) . . . . ?
C11 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C21 174.3(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C21 C3 C4 C5 -175.9(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C3 C4 C5 C31 -177.5(3) . . . . ?
C4 C5 C6 C1 -3.2(5) . . . . ?
C31 C5 C6 C1 176.6(3) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C11 C1 C6 C5 -179.9(3) . . . . ?
C6 C1 C11 C12 145.2(3) . . . . ?
C2 C1 C11 C12 -36.3(5) . . . . ?
C6 C1 C11 S1 -34.9(4) . . . . ?
C2 C1 C11 S1 143.5(3) . . . . ?
Sn1 S1 C11 C12 3.1(3) . . . . ?
Sn1 S1 C11 C1 -176.7(2) . . . . ?
C1 C11 C12 S2 176.2(3) . . . . ?
S1 C11 C12 S2 -3.6(5) . . . . ?
Sn1 S2 C12 C11 1.6(3) . . . . ?
Sn1 C13 C14 C15 70.1(5) . . . . ?
C13 C14 C15 C16 73.7(6) . . . . ?
Sn1 C17A C18A C19A 177.3(5) . . . . ?
C17A C18A C19A C20A -179.4(6) . . . . ?
Sn1 C17B C18B C19B 87.7(12) . . . . ?
C17B C18B C19B C20B 68.5(15) . . . . ?
C4 C3 C21 C22 47.3(5) . . . . ?
C2 C3 C21 C22 -128.8(4) . . . . ?
C4 C3 C21 S12 -133.5(3) . . . . ?
C2 C3 C21 S12 50.5(4) . . . . ?
Sn2 S12 C21 C22 -0.8(3) . . . . ?
Sn2 S12 C21 C3 180.0(2) . . . . ?
C3 C21 C22 S11 177.8(3) . . . . ?
S12 C21 C22 S11 -1.4(5) . . . . ?
Sn2 S11 C22 C21 2.6(4) . . . . ?
Sn2 C23 C24 C25 -62.2(4) . . . . ?
C23 C24 C25 C26 -62.1(5) . . . . ?
Sn2 C27 C28 C29 177.4(3) . . . . ?
C27 C28 C29 C30 -179.3(5) . . . . ?
C6 C5 C31 C32 -137.0(3) . . . . ?
C4 C5 C31 C32 42.7(4) . . . . ?
C6 C5 C31 S22 45.9(4) . . . . ?
C4 C5 C31 S22 -134.4(3) . . . . ?
Sn3 S22 C31 C32 9.7(3) . . . . ?
Sn3 S22 C31 C5 -173.3(2) . . . . ?
C5 C31 C32 S21 -174.6(2) . . . . ?
S22 C31 C32 S21 2.3(5) . . . . ?
Sn3 S21 C32 C31 -12.7(3) . . . . ?
Sn3 C33A C34A C35A 171.3(5) . . . . ?
C33A C34A C35A C36A 175.2(7) . . . . ?
Sn3 C33B C34B C35B -161.6(10) . . . . ?
C33B C34B C35B C36B -73.7(14) . . . . ?
Sn3 C37 C38 C39 174.7(3) . . . . ?
C37 C38 C39 C40 -68.3(5) . . . . ?
