#------------------------------------------------------------------------------
#$Date: 2023-05-15 11:53:04 +0300 (Mon, 15 May 2023) $
#$Revision: 283773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/72/8107208.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_8107208
loop_
_publ_author_name
'Aksu, Yilmaz'
'Irran, Elisabeth'
'Aksu, Sevil'
_publ_section_title
;
 The crystal structure of the co-crystal
 tetrakis[2-(tris(4-methoxyphenyl)stannyl)ethyl]silane --
 tetrahydrofuran -- toluene -- tetrahydrofurane (1/1/1),
 C103H116O13SiSn4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              759
_journal_page_last               763
_journal_paper_doi               10.1515/ncrs-2022-0224
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C103 H116 O13 Si Sn4'
_chemical_formula_weight         2064.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                106.430(2)
_cell_angle_beta                 107.192(2)
_cell_angle_gamma                100.898(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8676(4)
_cell_length_b                   17.6664(4)
_cell_length_c                   20.8357(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4787.5(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45487
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         5.129
_exptl_absorpt_coefficient_mu    1.104
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         21814
_refine_ls_number_restraints     749
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0367
_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)+(0.0390P)²+5.9221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18114
_reflns_number_total             21814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0224_suppl.cif
_cod_data_source_block           Aksu4
_cod_database_code               8107208
_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.
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sn1 Sn 0.46311(2) 0.66512(2) 0.43968(2) 0.02545(5) Uani 1 1 d . . . . .
Sn2 Sn 0.87546(2) 0.91926(2) 0.57469(2) 0.02666(5) Uani 1 1 d . . . . .
Sn3 Sn 0.78734(2) 0.62960(2) 0.83976(2) 0.02705(5) Uani 1 1 d . . . . .
Sn4 Sn 0.61430(2) 0.94348(2) 0.88902(2) 0.02937(6) Uani 1 1 d . . . . .
Si1 Si 0.68739(6) 0.78358(5) 0.68811(4) 0.02129(15) Uani 1 1 d . . . . .
O1 O 0.0971(2) 0.38427(18) 0.39923(15) 0.0568(7) Uani 1 1 d . . . . .
O2 O 0.26274(18) 0.87891(15) 0.27858(13) 0.0412(6) Uani 1 1 d . . . . .
O3 O 0.7585(2) 0.52016(17) 0.31415(16) 0.0555(7) Uani 1 1 d . . . . .
O4 O 0.57418(16) 1.06793(13) 0.40288(12) 0.0327(5) Uani 1 1 d . . . . .
O5 O 1.0416(2) 0.72700(16) 0.35443(14) 0.0473(6) Uani 1 1 d . . . . .
O6 O 1.1731(2) 1.19850(17) 0.86858(15) 0.0565(7) Uani 1 1 d . . . . .
O7 O 1.0929(2) 0.42720(17) 0.82440(16) 0.0516(7) Uani 1 1 d . . . . .
O8 O 1.05583(18) 0.94756(15) 1.11230(13) 0.0434(6) Uani 1 1 d . . . . .
O9 O 0.4447(2) 0.42600(17) 0.90054(16) 0.0553(7) Uani 1 1 d . . . . .
O10 O 0.9325(3) 1.1833(2) 1.19531(17) 0.0804(10) Uani 1 1 d . . . . .
O11 O 0.3144(2) 0.63849(18) 0.88871(19) 0.0614(8) Uani 1 1 d . . . . .
O12 O 0.3945(2) 1.17993(18) 0.77586(14) 0.0634(9) Uani 1 1 d . . . . .
C1 C 0.5953(2) 0.70307(17) 0.60050(15) 0.0254(6) Uani 1 1 d . U . . .
H1A H 0.630700 0.672460 0.574231 0.030 Uiso 1 1 calc R U . . .
H1B H 0.550558 0.663062 0.610809 0.030 Uiso 1 1 calc R U . . .
C2 C 0.5334(2) 0.74138(18) 0.55218(15) 0.0273(6) Uani 1 1 d . U . . .
H2A H 0.576841 0.794109 0.556765 0.033 Uiso 1 1 calc R U . . .
H2B H 0.481817 0.754563 0.570609 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3452(2) 0.56290(18) 0.42336(16) 0.0278(6) Uani 1 1 d . U . . .
C4 C 0.2536(2) 0.54222(19) 0.36821(16) 0.0311(6) Uani 1 1 d . U . . .
H4 H 0.246953 0.570518 0.335302 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1813(3) 0.4412(2) 0.40864(18) 0.0356(7) Uani 1 1 d . U . . .
C6 C 0.1727(3) 0.4820(2) 0.36015(17) 0.0360(7) Uani 1 1 d . U . . .
H6 H 0.111651 0.468548 0.321749 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2711(3) 0.4584(2) 0.46287(18) 0.0373(7) Uani 1 1 d . U . . .
H7 H 0.277441 0.429364 0.495179 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3517(3) 0.5186(2) 0.46961(18) 0.0349(7) Uani 1 1 d . U . . .
H8 H 0.413276 0.529986 0.506828 0.042 Uiso 1 1 calc R U . . .
C9 C 0.0957(4) 0.3619(3) 0.4588(3) 0.0680(13) Uani 1 1 d . . . . .
H9A H 0.028146 0.331461 0.449904 0.102 Uiso 1 1 calc R U . . .
H9B H 0.119164 0.411876 0.502085 0.102 Uiso 1 1 calc R U . . .
H9C H 0.138704 0.326873 0.465950 0.102 Uiso 1 1 calc R U . . .
C10 C 0.4009(2) 0.73758(18) 0.38253(16) 0.0274(6) Uani 1 1 d . U . . .
C11 C 0.3621(2) 0.7971(2) 0.41531(17) 0.0319(6) Uani 1 1 d . U . . .
H11 H 0.367363 0.806653 0.463678 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3163(3) 0.8425(2) 0.37926(18) 0.0352(7) Uani 1 1 d . U . . .
H12 H 0.290509 0.882407 0.402791 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3083(2) 0.82964(19) 0.30876(17) 0.0322(6) Uani 1 1 d . U . . .
C14 C 0.3466(3) 0.7724(2) 0.27492(18) 0.0395(7) Uani 1 1 d . U . . .
H14 H 0.341700 0.763786 0.226733 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3928(3) 0.7271(2) 0.31207(17) 0.0374(7) Uani 1 1 d . U . . .
H15 H 0.419459 0.687976 0.288497 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2521(3) 0.8685(2) 0.2062(2) 0.0521(10) Uani 1 1 d . . . . .
H16A H 0.215983 0.905091 0.190444 0.078 Uiso 1 1 calc R U . . .
H16B H 0.215562 0.810953 0.174924 0.078 Uiso 1 1 calc R U . . .
H16C H 0.317455 0.882325 0.203271 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5666(2) 0.61959(18) 0.39870(16) 0.0277(6) Uani 1 1 d . U . . .
C18 C 0.5512(2) 0.53396(19) 0.36904(17) 0.0329(6) Uani 1 1 d . U . . .
H18 H 0.495419 0.496597 0.368250 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6160(3) 0.5033(2) 0.34101(18) 0.0377(7) Uani 1 1 d . U . . .
H19 H 0.603578 0.445315 0.320214 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6989(3) 0.5566(2) 0.34306(18) 0.0371(7) Uani 1 1 d . U . . .
C21 C 0.7169(3) 0.6418(2) 0.37325(18) 0.0364(7) Uani 1 1 d . U . . .
H21 H 0.773927 0.679044 0.375425 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6500(2) 0.67159(19) 0.40018(17) 0.0323(6) Uani 1 1 d . U . . .
H22 H 0.662109 0.729648 0.420269 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8480(3) 0.5736(3) 0.3191(3) 0.0642(12) Uani 1 1 d . . . . .
H23A H 0.882699 0.540515 0.295083 0.096 Uiso 1 1 calc R U . . .
H23B H 0.890123 0.604051 0.369847 0.096 Uiso 1 1 calc R U . . .
H23C H 0.832102 0.612879 0.295583 0.096 Uiso 1 1 calc R U . . .
C24 C 0.7597(2) 0.86549(17) 0.66568(15) 0.0249(6) Uani 1 1 d . U . . .
H24A H 0.716756 0.897988 0.648855 0.030 Uiso 1 1 calc R U . . .
H24B H 0.815712 0.903644 0.709922 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7997(2) 0.82919(18) 0.60729(16) 0.0279(6) Uani 1 1 d . U . . .
H25A H 0.743838 0.788210 0.564376 0.033 Uiso 1 1 calc R U . . .
H25B H 0.845478 0.799447 0.625541 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7704(2) 0.96648(18) 0.51552(16) 0.0271(6) Uani 1 1 d . U . . .
C27 C 0.8021(2) 1.03528(18) 0.49729(17) 0.0300(6) Uani 1 1 d . U . . .
H27 H 0.870660 1.060360 0.511119 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7351(2) 1.06677(18) 0.45967(16) 0.0299(6) Uani 1 1 d . U . . .
H28 H 0.757988 1.113195 0.448061 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6341(2) 1.03086(18) 0.43866(16) 0.0271(6) Uani 1 1 d . U . . .
C30 C 0.6004(2) 0.96166(19) 0.45423(17) 0.0306(6) Uani 1 1 d . U . . .
H30 H 0.531734 0.935691 0.439051 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6695(2) 0.93111(19) 0.49265(17) 0.0304(6) Uani 1 1 d . U . . .
H31 H 0.646402 0.884137 0.503505 0.036 Uiso 1 1 calc R U . . .
C32 C 0.4702(3) 1.0276(2) 0.3749(2) 0.0428(8) Uani 1 1 d . . . . .
H32A H 0.434975 1.059031 0.350231 0.064 Uiso 1 1 calc R U . . .
H32B H 0.448981 1.024564 0.414655 0.064 Uiso 1 1 calc R U . . .
H32C H 0.455602 0.971611 0.340832 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9409(2) 0.86005(19) 0.50397(17) 0.0297(6) Uani 1 1 d . U . . .
C34 C 0.9133(2) 0.85769(19) 0.43297(17) 0.0307(6) Uani 1 1 d . U . . .
H34 H 0.869508 0.887440 0.417699 0.037 Uiso 1 1 calc R U . . .
C35 C 0.9477(2) 0.8134(2) 0.38443(18) 0.0333(6) Uani 1 1 d . U . . .
H35 H 0.927602 0.812909 0.336546 0.040 Uiso 1 1 calc R U . . .
C36 C 1.0121(2) 0.7694(2) 0.40591(18) 0.0342(6) Uani 1 1 d . U . . .
C37 C 1.0416(2) 0.77110(19) 0.47595(19) 0.0348(7) Uani 1 1 d . U . . .
H37 H 1.085619 0.741443 0.491064 0.042 Uiso 1 1 calc R U . . .
C38 C 1.0066(2) 0.81643(19) 0.52402(18) 0.0332(6) Uani 1 1 d . U . . .
H38 H 1.028019 0.817785 0.572156 0.040 Uiso 1 1 calc R U . . .
C39 C 1.1080(3) 0.6813(3) 0.3743(2) 0.0583(11) Uani 1 1 d . . . . .
H39A H 1.125489 0.655712 0.333205 0.087 Uiso 1 1 calc R U . . .
H39B H 1.076271 0.638211 0.388306 0.087 Uiso 1 1 calc R U . . .
H39C H 1.167874 0.718730 0.414871 0.087 Uiso 1 1 calc R U . . .
C40 C 0.9820(2) 1.01538(19) 0.67032(18) 0.0331(6) Uani 1 1 d . U . . .
C41 C 0.9513(3) 1.0731(2) 0.7137(2) 0.0405(7) Uani 1 1 d . U . . .
H41 H 0.883725 1.071055 0.697839 0.049 Uiso 1 1 calc R U . . .
C42 C 1.0158(3) 1.1328(2) 0.7787(2) 0.0436(8) Uani 1 1 d . U . . .
H42 H 0.992595 1.171493 0.806389 0.052 Uiso 1 1 calc R U . . .
C43 C 1.1137(3) 1.1363(2) 0.8033(2) 0.0434(8) Uani 1 1 d . U . . .
C44 C 1.1481(3) 1.0815(2) 0.7627(2) 0.0451(8) Uani 1 1 d . U . . .
H44 H 1.215815 1.084165 0.779548 0.054 Uiso 1 1 calc R U . . .
C45 C 1.0822(3) 1.0212(2) 0.6957(2) 0.0425(8) Uani 1 1 d . U . . .
H45 H 1.106321 0.983972 0.667435 0.051 Uiso 1 1 calc R U . . .
C46 C 1.2654(4) 1.1924(3) 0.9044(2) 0.0636(12) Uani 1 1 d . . . . .
H46A H 1.296540 1.236796 0.951856 0.095 Uiso 1 1 calc R U . . .
H46B H 1.306991 1.197306 0.876171 0.095 Uiso 1 1 calc R U . . .
H46C H 1.257434 1.138738 0.910384 0.095 Uiso 1 1 calc R U . . .
C47 C 0.7715(2) 0.73485(18) 0.73872(16) 0.0252(6) Uani 1 1 d . U . . .
H47A H 0.812462 0.715751 0.711545 0.030 Uiso 1 1 calc R U . . .
H47B H 0.816163 0.776806 0.786203 0.030 Uiso 1 1 calc R U . . .
C48 C 0.7129(2) 0.66120(18) 0.74991(16) 0.0293(6) Uani 1 1 d . U . . .
H48A H 0.691481 0.612004 0.705462 0.035 Uiso 1 1 calc R U . . .
H48B H 0.652657 0.673041 0.755595 0.035 Uiso 1 1 calc R U . . .
C49 C 0.8870(2) 0.55870(19) 0.82683(16) 0.0289(6) Uani 1 1 d . U . . .
C50 C 0.9818(3) 0.5933(2) 0.82998(17) 0.0339(6) Uani 1 1 d . U . . .
H50 H 1.001212 0.649283 0.833825 0.041 Uiso 1 1 calc R U . . .
C51 C 1.0481(3) 0.5480(2) 0.82763(18) 0.0361(7) Uani 1 1 d . U . . .
H51 H 1.111826 0.572605 0.829397 0.043 Uiso 1 1 calc R U . . .
C52 C 1.0206(3) 0.4661(2) 0.82265(18) 0.0363(7) Uani 1 1 d . U . . .
C53 C 0.9266(3) 0.4297(2) 0.81774(18) 0.0370(7) Uani 1 1 d . U . . .
H53 H 0.906998 0.373351 0.812800 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8612(3) 0.4761(2) 0.82006(17) 0.0338(6) Uani 1 1 d . U . . .
H54 H 0.796931 0.450645 0.816927 0.041 Uiso 1 1 calc R U . . .
C55 C 1.0706(4) 0.3457(3) 0.8264(3) 0.0605(12) Uani 1 1 d . . . . .
H55A H 1.127775 0.325157 0.828516 0.091 Uiso 1 1 calc R U . . .
H55B H 1.013936 0.308962 0.782957 0.091 Uiso 1 1 calc R U . . .
H55C H 1.054763 0.347200 0.869096 0.091 Uiso 1 1 calc R U . . .
C56 C 0.8714(2) 0.73874(19) 0.93268(16) 0.0304(6) Uani 1 1 d . U . . .
C57 C 0.9580(3) 0.7388(2) 0.98285(18) 0.0387(7) Uani 1 1 d . U . . .
H57 H 0.977289 0.689721 0.975766 0.046 Uiso 1 1 calc R U . . .
C58 C 1.0162(3) 0.8085(2) 1.04238(19) 0.0427(8) Uani 1 1 d . U . . .
H58 H 1.074051 0.806478 1.076078 0.051 Uiso 1 1 calc R U . . .
C59 C 0.9910(2) 0.8814(2) 1.05342(17) 0.0337(7) Uani 1 1 d . U . . .
C60 C 0.9043(2) 0.8826(2) 1.00583(18) 0.0356(7) Uani 1 1 d . U . . .
H60 H 0.884541 0.931500 1.013567 0.043 Uiso 1 1 calc R U . . .
C61 C 0.8464(2) 0.8114(2) 0.94659(18) 0.0357(7) Uani 1 1 d . U . . .
H61 H 0.786890 0.812856 0.914226 0.043 Uiso 1 1 calc R U . . .
C62 C 1.0251(3) 1.0202(2) 1.1298(2) 0.0477(9) Uani 1 1 d . . . . .
H62A H 1.076696 1.063248 1.172905 0.072 Uiso 1 1 calc R U . . .
H62B H 0.964103 1.007140 1.138971 0.072 Uiso 1 1 calc R U . . .
H62C H 1.013362 1.039876 1.089424 0.072 Uiso 1 1 calc R U . . .
C63 C 0.6734(2) 0.55826(19) 0.86088(17) 0.0310(6) Uani 1 1 d . U . . .
C64 C 0.6689(3) 0.5769(2) 0.92968(18) 0.0374(7) Uani 1 1 d . U . . .
H64 H 0.719122 0.621543 0.969147 0.045 Uiso 1 1 calc R U . . .
C65 C 0.5924(3) 0.5312(2) 0.9410(2) 0.0420(7) Uani 1 1 d . U . . .
H65 H 0.590620 0.544359 0.987961 0.050 Uiso 1 1 calc R U . . .
C66 C 0.5180(3) 0.4659(2) 0.8835(2) 0.0396(7) Uani 1 1 d . U . . .
C67 C 0.5208(3) 0.4465(2) 0.8151(2) 0.0406(7) Uani 1 1 d . U . . .
H67 H 0.470495 0.402114 0.775498 0.049 Uiso 1 1 calc R U . . .
C68 C 0.5982(3) 0.4928(2) 0.80542(18) 0.0373(7) Uani 1 1 d . U . . .
H68 H 0.599958 0.478959 0.758387 0.045 Uiso 1 1 calc R U . . .
C69 C 0.3625(4) 0.3628(3) 0.8428(3) 0.0684(13) Uani 1 1 d . . . . .
H69A H 0.313625 0.342393 0.861667 0.103 Uiso 1 1 calc R U . . .
H69B H 0.384876 0.317178 0.820379 0.103 Uiso 1 1 calc R U . . .
H69C H 0.332484 0.385513 0.806902 0.103 Uiso 1 1 calc R U . . .
C70 C 0.6204(2) 0.82968(18) 0.74555(16) 0.0263(6) Uani 1 1 d . U . . .
H70A H 0.570004 0.848804 0.716762 0.032 Uiso 1 1 calc R U . . .
H70B H 0.585454 0.785825 0.758047 0.032 Uiso 1 1 calc R U . . .
C71 C 0.6872(2) 0.90280(19) 0.81591(17) 0.0300(6) Uani 1 1 d . U . . .
H71A H 0.714014 0.949950 0.803366 0.036 Uiso 1 1 calc R U . . .
H71B H 0.743655 0.886424 0.841084 0.036 Uiso 1 1 calc R U . . .
C72 C 0.7186(3) 1.0198(2) 0.99541(18) 0.0395(7) Uani 1 1 d . U . . .
C73 C 0.7971(3) 1.0851(2) 1.0039(2) 0.0510(9) Uani 1 1 d . U . . .
H73 H 0.803149 1.093165 0.962023 0.061 Uiso 1 1 calc R U . . .
C74 C 0.8653(4) 1.1377(3) 1.0701(2) 0.0598(10) Uani 1 1 d . U . . .
H74 H 0.917133 1.181307 1.073614 0.072 Uiso 1 1 calc R U . . .
C75 C 0.8577(3) 1.1267(3) 1.1299(2) 0.0579(10) Uani 1 1 d . U . . .
C76 C 0.7830(3) 1.0652(3) 1.1266(2) 0.0556(9) Uani 1 1 d . U . . .
H76 H 0.778610 1.059141 1.169521 0.067 Uiso 1 1 calc R U . . .
C77 C 0.7107(3) 1.0095(3) 1.0568(2) 0.0496(8) Uani 1 1 d . U . . .
H77 H 0.658559 0.966348 1.053579 0.059 Uiso 1 1 calc R U . . .
C78 C 0.9323(5) 1.1713(4) 1.2567(3) 0.102(2) Uani 1 1 d . U . . .
H78A H 0.974379 1.221241 1.298301 0.153 Uiso 1 1 calc R U . . .
H78B H 0.957655 1.124642 1.260177 0.153 Uiso 1 1 calc R U . . .
H78C H 0.864840 1.159182 1.255921 0.153 Uiso 1 1 calc R U . . .
C79 C 0.5179(3) 0.8391(2) 0.89134(19) 0.0360(7) Uani 1 1 d . U . . .
C80 C 0.4271(3) 0.8422(2) 0.8960(2) 0.0455(8) Uani 1 1 d . U . . .
H80 H 0.409709 0.891821 0.899294 0.055 Uiso 1 1 calc R U . . .
C81 C 0.3614(3) 0.7754(3) 0.8960(2) 0.0510(8) Uani 1 1 d . U . . .
H81 H 0.300429 0.779832 0.899905 0.061 Uiso 1 1 calc R U . . .
C82 C 0.3847(3) 0.7018(2) 0.8902(2) 0.0462(8) Uani 1 1 d . U . . .
C83 C 0.4746(3) 0.6966(2) 0.8860(2) 0.0441(8) Uani 1 1 d . U . . .
H83 H 0.491761 0.646891 0.882622 0.053 Uiso 1 1 calc R U . . .
C84 C 0.5398(3) 0.7650(2) 0.8867(2) 0.0411(7) Uani 1 1 d . U . . .
H84 H 0.601437 0.760989 0.884012 0.049 Uiso 1 1 calc R U . . .
C85 C 0.3366(3) 0.5620(3) 0.8834(3) 0.0618(12) Uani 1 1 d . . . . .
H85A H 0.279965 0.521208 0.881326 0.093 Uiso 1 1 calc R U . . .
H85B H 0.394274 0.570840 0.925713 0.093 Uiso 1 1 calc R U . . .
H85C H 0.350720 0.541620 0.839712 0.093 Uiso 1 1 calc R U . . .
C86 C 0.5304(2) 1.0190(2) 0.85140(17) 0.0334(7) Uani 1 1 d . U . . .
C87 C 0.5418(3) 1.0985(2) 0.8958(2) 0.0511(9) Uani 1 1 d . U . . .
H87 H 0.582179 1.117500 0.945433 0.061 Uiso 1 1 calc R U . . .
C88 C 0.4958(3) 1.1503(2) 0.8695(2) 0.0573(10) Uani 1 1 d . U . . .
H88 H 0.505373 1.204510 0.900752 0.069 Uiso 1 1 calc R U . . .
C89 C 0.4358(3) 1.1235(2) 0.79761(19) 0.0446(8) Uani 1 1 d . U . . .
C90 C 0.4200(3) 1.0445(2) 0.75304(19) 0.0456(8) Uani 1 1 d . U . . .
H90 H 0.377181 1.024977 0.703968 0.055 Uiso 1 1 calc R U . . .
C91 C 0.4672(3) 0.9935(2) 0.78028(19) 0.0423(8) Uani 1 1 d . U . . .
H91 H 0.455704 0.938820 0.748976 0.051 Uiso 1 1 calc R U . . .
C92 C 0.3467(4) 1.1601(3) 0.7005(2) 0.0659(13) Uani 1 1 d . U . . .
H92A H 0.321193 1.205196 0.692283 0.099 Uiso 1 1 calc R U . . .
H92B H 0.291928 1.108964 0.680512 0.099 Uiso 1 1 calc R U . . .
H92C H 0.393979 1.152456 0.676785 0.099 Uiso 1 1 calc R U . . .
O13 O 0.1521(4) 0.6794(3) 0.0593(2) 0.1032(13) Uani 1 1 d . U . . .
C100 C 0.1068(5) 0.5940(4) 0.0232(3) 0.0837(13) Uani 1 1 d . U . . .
H10A H 0.060753 0.582854 -0.026039 0.100 Uiso 1 1 calc R U . . .
H10B H 0.068823 0.572319 0.049314 0.100 Uiso 1 1 calc R U . . .
C101 C 0.2380(6) 0.6975(5) 0.0440(4) 0.1136(18) Uani 1 1 d . U . . .
H10C H 0.284547 0.751905 0.078154 0.136 Uiso 1 1 calc R U . . .
H10D H 0.222364 0.696621 -0.005841 0.136 Uiso 1 1 calc R U . . .
C102 C 0.2799(6) 0.6264(5) 0.0539(4) 0.120(2) Uani 1 1 d . U . . .
H10E H 0.314484 0.636492 0.105391 0.144 Uiso 1 1 calc R U . . .
H10F H 0.325304 0.617547 0.027928 0.144 Uiso 1 1 calc R U . . .
C103 C 0.1840(5) 0.5530(4) 0.0196(3) 0.1022(17) Uani 1 1 d . U . . .
H10G H 0.172825 0.520689 -0.030869 0.123 Uiso 1 1 calc R U . . .
H10H H 0.186271 0.515786 0.047412 0.123 Uiso 1 1 calc R U . . .
C93 C 0.7990(5) 0.3303(4) 0.3304(3) 0.0932(15) Uani 1 1 d D U . . .
C94 C 0.7243(6) 0.2597(5) 0.3123(3) 0.131(2) Uani 1 1 d D U . . .
H94 H 0.694020 0.222482 0.263715 0.157 Uiso 1 1 calc R U . . .
C95 C 0.6931(6) 0.2426(5) 0.3637(3) 0.132(2) Uani 1 1 d D U . . .
H95 H 0.643313 0.192524 0.350885 0.159 Uiso 1 1 calc R U . . .
C96 C 0.7329(5) 0.2965(4) 0.4329(3) 0.1069(18) Uani 1 1 d D U . . .
H96 H 0.709975 0.285259 0.468209 0.128 Uiso 1 1 calc R U . . .
C97 C 0.8056(5) 0.3665(4) 0.4510(3) 0.0984(16) Uani 1 1 d D U . . .
H97 H 0.833543 0.404554 0.499377 0.118 Uiso 1 1 calc R U . . .
C98 C 0.8390(5) 0.3832(4) 0.4011(3) 0.0983(16) Uani 1 1 d D U . . .
H98 H 0.891065 0.432202 0.415291 0.118 Uiso 1 1 calc R U . . .
C99 C 0.8357(6) 0.3489(5) 0.2744(4) 0.122(2) Uani 1 1 d . U . . .
H99A H 0.907837 0.370818 0.294999 0.183 Uiso 1 1 calc R U . . .
H99B H 0.807606 0.389972 0.259615 0.183 Uiso 1 1 calc R U . . .
H99C H 0.815531 0.298089 0.232465 0.183 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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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
C3 Sn1 C10 107.50(11) . .
C3 Sn1 C17 109.11(11) . .
C10 Sn1 C17 110.45(11) . .
C3 Sn1 C2 110.53(12) . .
C10 Sn1 C2 108.19(11) . .
C17 Sn1 C2 111.00(11) . .
C40 Sn2 C33 112.58(13) . .
C40 Sn2 C26 111.04(12) . .
C33 Sn2 C26 107.55(11) . .
C40 Sn2 C25 107.43(12) . .
C33 Sn2 C25 109.14(11) . .
C26 Sn2 C25 109.04(12) . .
C56 Sn3 C49 105.78(12) . .
C56 Sn3 C63 109.39(12) . .
C49 Sn3 C63 107.31(12) . .
C56 Sn3 C48 110.57(11) . .
C49 Sn3 C48 117.67(12) . .
C63 Sn3 C48 105.93(12) . .
C79 Sn4 C86 109.52(13) . .
C79 Sn4 C72 110.95(14) . .
C86 Sn4 C72 106.49(12) . .
C79 Sn4 C71 109.84(12) . .
C86 Sn4 C71 108.32(12) . .
C72 Sn4 C71 111.62(13) . .
C70 Si1 C1 109.55(14) . .
C70 Si1 C47 108.41(13) . .
C1 Si1 C47 110.05(13) . .
C70 Si1 C24 110.50(13) . .
C1 Si1 C24 107.42(13) . .
C47 Si1 C24 110.91(13) . .
C5 O1 C9 116.8(3) . .
C13 O2 C16 117.6(3) . .
C20 O3 C23 117.3(3) . .
C29 O4 C32 116.6(2) . .
C36 O5 C39 117.7(3) . .
C43 O6 C46 117.9(3) . .
C52 O7 C55 117.0(3) . .
C59 O8 C62 116.5(3) . .
C66 O9 C69 117.7(3) . .
C78 O10 C75 117.1(5) . .
C82 O11 C85 117.2(3) . .
C89 O12 C92 117.6(3) . .
C2 C1 Si1 112.26(19) . .
C1 C2 Sn1 115.35(19) . .
C8 C3 C4 116.8(3) . .
C8 C3 Sn1 122.8(2) . .
C4 C3 Sn1 120.1(2) . .
C6 C4 C3 122.0(3) . .
O1 C5 C7 123.2(3) . .
O1 C5 C6 116.4(3) . .
C7 C5 C6 120.4(3) . .
C4 C6 C5 119.4(3) . .
C5 C7 C8 119.3(3) . .
C7 C8 C3 122.0(3) . .
C15 C10 C11 116.7(3) . .
C15 C10 Sn1 123.6(2) . .
C11 C10 Sn1 119.6(2) . .
C12 C11 C10 121.9(3) . .
C13 C12 C11 119.8(3) . .
O2 C13 C14 125.0(3) . .
O2 C13 C12 114.9(3) . .
C14 C13 C12 120.1(3) . .
C13 C14 C15 119.5(3) . .
C10 C15 C14 122.0(3) . .
C22 C17 C18 117.4(3) . .
C22 C17 Sn1 122.5(2) . .
C18 C17 Sn1 120.1(2) . .
C19 C18 C17 121.0(3) . .
C20 C19 C18 120.5(3) . .
O3 C20 C19 115.9(3) . .
O3 C20 C21 124.4(3) . .
C19 C20 C21 119.7(3) . .
C20 C21 C22 119.0(3) . .
C17 C22 C21 122.3(3) . .
C25 C24 Si1 112.84(19) . .
C24 C25 Sn2 114.58(19) . .
C31 C26 C27 117.1(3) . .
C31 C26 Sn2 122.3(2) . .
C27 C26 Sn2 120.6(2) . .
C28 C27 C26 121.2(3) . .
C27 C28 C29 120.4(3) . .
O4 C29 C30 124.6(3) . .
O4 C29 C28 115.7(3) . .
C30 C29 C28 119.8(3) . .
C29 C30 C31 118.8(3) . .
C26 C31 C30 122.8(3) . .
C38 C33 C34 116.8(3) . .
C38 C33 Sn2 122.0(2) . .
C34 C33 Sn2 121.0(2) . .
C35 C34 C33 122.0(3) . .
C34 C35 C36 119.8(3) . .
O5 C36 C37 124.5(3) . .
O5 C36 C35 115.8(3) . .
C37 C36 C35 119.7(3) . .
C36 C37 C38 119.6(3) . .
C37 C38 C33 122.2(3) . .
C45 C40 C41 116.8(3) . .
C45 C40 Sn2 123.3(3) . .
C41 C40 Sn2 119.7(3) . .
C42 C41 C40 122.3(3) . .
C43 C42 C41 120.0(4) . .
C42 C43 C44 120.2(4) . .
C42 C43 O6 116.1(3) . .
C44 C43 O6 123.7(4) . .
C43 C44 C45 119.7(4) . .
C40 C45 C44 121.1(3) . .
C48 C47 Si1 111.7(2) . .
C47 C48 Sn3 117.1(2) . .
C54 C49 C50 117.1(3) . .
C54 C49 Sn3 119.9(2) . .
C50 C49 Sn3 122.8(2) . .
C51 C50 C49 121.8(3) . .
C50 C51 C52 119.5(3) . .
O7 C52 C53 124.6(3) . .
O7 C52 C51 115.4(3) . .
C53 C52 C51 120.0(3) . .
C52 C53 C54 119.7(3) . .
C53 C54 C49 121.9(3) . .
C61 C56 C57 116.6(3) . .
C61 C56 Sn3 123.9(2) . .
C57 C56 Sn3 119.5(2) . .
C58 C57 C56 121.5(3) . .
C57 C58 C59 120.5(3) . .
O8 C59 C60 124.9(3) . .
O8 C59 C58 115.8(3) . .
C60 C59 C58 119.3(3) . .
C59 C60 C61 119.1(3) . .
C56 C61 C60 122.9(3) . .
C68 C63 C64 117.1(3) . .
C68 C63 Sn3 120.5(2) . .
C64 C63 Sn3 122.5(2) . .
C65 C64 C63 120.9(3) . .
C64 C65 C66 120.1(3) . .
O9 C66 C67 124.9(3) . .
O9 C66 C65 115.2(3) . .
C67 C66 C65 119.9(3) . .
C66 C67 C68 118.8(3) . .
C63 C68 C67 123.2(3) . .
C71 C70 Si1 114.6(2) . .
C70 C71 Sn4 114.5(2) . .
C77 C72 C73 117.6(4) . .
C77 C72 Sn4 122.9(3) . .
C73 C72 Sn4 119.4(3) . .
C74 C73 C72 122.9(4) . .
C75 C74 C73 119.1(5) . .
C74 C75 C76 121.8(4) . .
C74 C75 O10 114.8(5) . .
C76 C75 O10 123.4(4) . .
C75 C76 C77 119.3(4) . .
C72 C77 C76 119.2(4) . .
C84 C79 C80 116.6(3) . .
C84 C79 Sn4 123.2(3) . .
C80 C79 Sn4 120.2(3) . .
C81 C80 C79 122.1(3) . .
C80 C81 C82 119.9(3) . .
O11 C82 C83 124.6(3) . .
O11 C82 C81 115.9(3) . .
C83 C82 C81 119.5(4) . .
C82 C83 C84 119.4(3) . .
C79 C84 C83 122.5(3) . .
C91 C86 C87 116.5(3) . .
C91 C86 Sn4 121.6(2) . .
C87 C86 Sn4 121.7(2) . .
C88 C87 C86 121.6(3) . .
C87 C88 C89 120.1(3) . .
C90 C89 O12 124.2(3) . .
C90 C89 C88 119.8(3) . .
O12 C89 C88 116.0(3) . .
C89 C90 C91 119.3(3) . .
C90 C91 C86 122.6(3) . .
C100 O13 C101 106.0(5) . .
O13 C100 C103 108.8(6) . .
O13 C101 C102 101.9(6) . .
C101 C102 C103 100.9(6) . .
C100 C103 C102 103.1(5) . .
C98 C93 C94 117.5(5) . .
C98 C93 C99 121.3(6) . .
C94 C93 C99 121.2(6) . .
C95 C94 C93 120.7(5) . .
C96 C95 C94 120.5(6) . .
C97 C96 C95 119.3(6) . .
C96 C97 C98 120.9(5) . .
C97 C98 C93 121.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C3 2.134(3) .
Sn1 C10 2.138(3) .
Sn1 C17 2.145(3) .
Sn1 C2 2.153(3) .
Sn2 C40 2.137(3) .
Sn2 C33 2.138(3) .
Sn2 C26 2.143(3) .
Sn2 C25 2.156(3) .
Sn3 C56 2.139(3) .
Sn3 C49 2.140(3) .
Sn3 C63 2.145(3) .
Sn3 C48 2.154(3) .
Sn4 C79 2.133(3) .
Sn4 C86 2.143(3) .
Sn4 C72 2.150(3) .
Sn4 C71 2.160(3) .
Si1 C70 1.883(3) .
Si1 C1 1.883(3) .
Si1 C47 1.886(3) .
Si1 C24 1.887(3) .
O1 C5 1.374(4) .
O1 C9 1.410(5) .
O2 C13 1.375(4) .
O2 C16 1.424(4) .
O3 C20 1.369(4) .
O3 C23 1.436(5) .
O4 C29 1.372(3) .
O4 C32 1.433(4) .
O5 C36 1.361(4) .
O5 C39 1.431(5) .
O6 C43 1.383(5) .
O6 C46 1.396(5) .
O7 C52 1.378(4) .
O7 C55 1.430(5) .
O8 C59 1.366(4) .
O8 C62 1.429(4) .
O9 C66 1.375(4) .
O9 C69 1.429(5) .
O10 C78 1.355(6) .
O10 C75 1.416(5) .
O11 C82 1.366(5) .
O11 C85 1.433(5) .
O12 C89 1.379(4) .
O12 C92 1.425(5) .
C1 C2 1.547(4) .
C3 C8 1.397(4) .
C3 C4 1.399(4) .
C4 C6 1.379(5) .
C5 C7 1.382(5) .
C5 C6 1.388(5) .
C7 C8 1.385(5) .
C10 C15 1.392(4) .
C10 C11 1.401(4) .
C11 C12 1.384(4) .
C12 C13 1.386(5) .
C13 C14 1.377(5) .
C14 C15 1.399(4) .
C17 C22 1.383(4) .
C17 C18 1.407(4) .
C18 C19 1.384(5) .
C19 C20 1.384(5) .
C20 C21 1.395(5) .
C21 C22 1.393(5) .
C24 C25 1.541(4) .
C26 C31 1.385(4) .
C26 C27 1.412(4) .
C27 C28 1.383(4) .
C28 C29 1.394(4) .
C29 C30 1.393(4) .
C30 C31 1.399(4) .
C33 C38 1.395(4) .
C33 C34 1.400(4) .
C34 C35 1.381(4) .
C35 C36 1.395(5) .
C36 C37 1.384(5) .
C37 C38 1.389(5) .
C40 C45 1.397(5) .
C40 C41 1.402(5) .
C41 C42 1.382(5) .
C42 C43 1.375(5) .
C43 C44 1.378(5) .
C44 C45 1.414(5) .
C47 C48 1.539(4) .
C49 C54 1.392(4) .
C49 C50 1.401(5) .
C50 C51 1.385(5) .
C51 C52 1.392(5) .
C52 C53 1.384(5) .
C53 C54 1.388(5) .
C56 C61 1.381(4) .
C56 C57 1.398(4) .
C57 C58 1.379(5) .
C58 C59 1.384(5) .
C59 C60 1.384(4) .
C60 C61 1.389(5) .
C63 C68 1.383(5) .
C63 C64 1.402(4) .
C64 C65 1.386(5) .
C65 C66 1.393(5) .
C66 C67 1.384(5) .
C67 C68 1.381(5) .
C70 C71 1.545(4) .
C72 C77 1.377(5) .
C72 C73 1.406(6) .
C73 C74 1.373(5) .
C74 C75 1.348(6) .
C75 C76 1.369(7) .
C76 C77 1.451(6) .
C79 C84 1.391(5) .
C79 C80 1.393(5) .
C80 C81 1.381(5) .
C81 C82 1.390(5) .
C82 C83 1.384(5) .
C83 C84 1.391(5) .
C86 C91 1.386(5) .
C86 C87 1.392(5) .
C87 C88 1.381(5) .
C88 C89 1.382(5) .
C89 C90 1.370(5) .
C90 C91 1.386(5) .
O13 C100 1.403(7) .
O13 C101 1.407(8) .
C100 C103 1.478(7) .
C101 C102 1.539(9) .
C102 C103 1.550(10) .
C93 C98 1.375(6) .
C93 C94 1.377(6) .
C93 C99 1.514(8) .
C94 C95 1.371(6) .
C95 C96 1.357(6) .
C96 C97 1.352(6) .
C97 C98 1.356(6) .
