#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504569.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_4504569
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Gopal, Kandasamy'
'Nagendran, Selvarajan'
'Steiner, Alexander'
'Zacchini, Stefano'
_publ_section_title
;
 Influence of Aromatic Substituents on the Supramolecular Architectures of
 Monoorganooxotin Drums
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              267
_journal_paper_doi               10.1021/cg050323c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C74 H100 Cl4 O18 Sn6'
_chemical_formula_weight         2131.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.925(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1100(17)
_cell_length_b                   11.2664(12)
_cell_length_c                   22.842(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4083.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart Apex'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20631
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    2.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7212
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                4937
_reflns_number_total             7212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050323csi20050707_065511.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        4083.9(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504569
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.36673(3) 0.44391(5) 0.43308(2) 0.01936(14) Uani 1 1 d . . .
Sn2 Sn 0.41283(3) 0.44425(5) 0.57455(2) 0.01981(14) Uani 1 1 d . . .
Sn3 Sn 0.44060(3) 0.70132(5) 0.47230(2) 0.01919(14) Uani 1 1 d . . .
O1 O 0.4327(3) 0.3442(4) 0.50177(19) 0.0208(11) Uani 1 1 d . . .
O2 O 0.3766(3) 0.5616(4) 0.50459(19) 0.0208(11) Uani 1 1 d . . .
O3 O 0.4558(3) 0.5640(5) 0.4137(2) 0.0228(12) Uani 1 1 d . . .
O4 O 0.2766(3) 0.5612(5) 0.3815(2) 0.0232(12) Uani 1 1 d . . .
O5 O 0.3229(3) 0.7417(4) 0.4139(2) 0.0241(12) Uani 1 1 d . . .
C1 C 0.2717(4) 0.6723(7) 0.3822(3) 0.0206(17) Uani 1 1 d . . .
C2 C 0.2008(4) 0.7280(7) 0.3403(3) 0.0254(18) Uani 1 1 d . . .
C3 C 0.1438(5) 0.6599(8) 0.3039(3) 0.033(2) Uani 1 1 d . . .
H3 H 0.1500 0.5760 0.3043 0.040 Uiso 1 1 calc R . .
C4 C 0.0763(5) 0.7124(9) 0.2661(4) 0.041(2) Uani 1 1 d . . .
H4 H 0.0369 0.6637 0.2413 0.050 Uiso 1 1 calc R . .
C5 C 0.0665(6) 0.8312(9) 0.2644(4) 0.047(2) Uani 1 1 d . . .
C6 C 0.1228(6) 0.8981(9) 0.3010(4) 0.055(3) Uani 1 1 d . . .
H6 H 0.1159 0.9819 0.3005 0.066 Uiso 1 1 calc R . .
C7 C 0.1901(5) 0.8494(8) 0.3393(4) 0.040(2) Uani 1 1 d . . .
H7 H 0.2284 0.8989 0.3646 0.049 Uiso 1 1 calc R . .
C8 C -0.0049(6) 0.8874(10) 0.2207(4) 0.062(3) Uani 1 1 d . . .
H8A H -0.0250 0.8310 0.1887 0.093 Uiso 1 1 calc R . .
H8B H 0.0156 0.9594 0.2038 0.093 Uiso 1 1 calc R . .
H8C H -0.0513 0.9079 0.2415 0.093 Uiso 1 1 calc R . .
O6 O 0.4818(3) 0.8251(4) 0.4106(2) 0.0224(12) Uani 1 1 d . . .
O7 O 0.4163(3) 0.2774(5) 0.6222(2) 0.0248(12) Uani 1 1 d . . .
C9 C 0.5388(4) 0.8147(8) 0.3792(3) 0.0238(18) Uani 1 1 d . . .
C10 C 0.5556(5) 0.9143(7) 0.3425(3) 0.0239(18) Uani 1 1 d . . .
C11 C 0.5005(5) 1.0091(7) 0.3322(3) 0.0257(18) Uani 1 1 d . . .
H11 H 0.4515 1.0113 0.3501 0.031 Uiso 1 1 calc R . .
C12 C 0.5174(5) 1.1011(7) 0.2957(3) 0.0274(19) Uani 1 1 d . . .
H12 H 0.4790 1.1657 0.2888 0.033 Uiso 1 1 calc R . .
C13 C 0.5874(5) 1.1018(7) 0.2692(3) 0.0247(18) Uani 1 1 d . . .
C14 C 0.6427(5) 1.0081(8) 0.2807(3) 0.031(2) Uani 1 1 d . . .
H14 H 0.6929 1.0088 0.2642 0.038 Uiso 1 1 calc R . .
C15 C 0.6275(5) 0.9142(7) 0.3153(3) 0.031(2) Uani 1 1 d . . .
H15 H 0.6655 0.8491 0.3209 0.037 Uiso 1 1 calc R . .
C16 C 0.6030(5) 1.2011(7) 0.2284(3) 0.0306(19) Uani 1 1 d . . .
H16A H 0.5841 1.1769 0.1871 0.046 Uiso 1 1 calc R . .
H16B H 0.6633 1.2194 0.2347 0.046 Uiso 1 1 calc R . .
H16C H 0.5716 1.2717 0.2370 0.046 Uiso 1 1 calc R . .
O9 O 0.2508(3) 0.3864(4) 0.4593(2) 0.0203(11) Uani 1 1 d . . .
O10 O 0.2828(3) 0.3903(5) 0.5590(2) 0.0270(13) Uani 1 1 d . . .
C17 C 0.2319(4) 0.3805(7) 0.5105(3) 0.0232(17) Uani 1 1 d . . .
C18 C 0.1419(4) 0.3598(7) 0.5142(3) 0.0263(18) Uani 1 1 d . . .
C19 C 0.0814(5) 0.3553(9) 0.4634(4) 0.047(3) Uani 1 1 d . . .
H19 H 0.0974 0.3626 0.4255 0.057 Uiso 1 1 calc R . .
C20 C -0.0027(5) 0.3400(10) 0.4678(4) 0.054(3) Uani 1 1 d . . .
H20 H -0.0435 0.3382 0.4324 0.065 Uiso 1 1 calc R . .
C21 C -0.0288(5) 0.3277(9) 0.5208(4) 0.046(3) Uani 1 1 d . . .
C22 C 0.0326(5) 0.3313(9) 0.5712(4) 0.049(3) Uani 1 1 d . . .
H22 H 0.0163 0.3233 0.6091 0.058 Uiso 1 1 calc R . .
C23 C 0.1153(5) 0.3460(9) 0.5681(3) 0.038(2) Uani 1 1 d . . .
H23 H 0.1557 0.3467 0.6037 0.045 Uiso 1 1 calc R . .
C24 C -0.1201(5) 0.3103(12) 0.5245(4) 0.069(4) Uani 1 1 d . . .
H24A H -0.1265 0.2390 0.5479 0.103 Uiso 1 1 calc R . .
H24B H -0.1527 0.3011 0.4844 0.103 Uiso 1 1 calc R . .
H24C H -0.1408 0.3795 0.5437 0.103 Uiso 1 1 calc R . .
C25 C 0.3585(4) 0.3156(7) 0.3639(3) 0.0254(18) Uani 1 1 d . . .
H25A H 0.3969 0.3398 0.3366 0.031 Uiso 1 1 calc R . .
H25B H 0.3791 0.2387 0.3818 0.031 Uiso 1 1 calc R . .
C26 C 0.2713(4) 0.2964(7) 0.3276(3) 0.0257(18) Uani 1 1 d . . .
H26A H 0.2312 0.2796 0.3549 0.031 Uiso 1 1 calc R . .
H26B H 0.2528 0.3703 0.3057 0.031 Uiso 1 1 calc R . .
C27 C 0.2683(5) 0.1954(8) 0.2835(3) 0.036(2) Uani 1 1 d . . .
H27A H 0.2798 0.1197 0.3055 0.043 Uiso 1 1 calc R . .
H27B H 0.3131 0.2070 0.2593 0.043 Uiso 1 1 calc R . .
C28 C 0.1830(5) 0.1868(9) 0.2422(4) 0.052(3) Uani 1 1 d . . .
H28A H 0.1385 0.1753 0.2659 0.078 Uiso 1 1 calc R . .
H28B H 0.1836 0.1195 0.2151 0.078 Uiso 1 1 calc R . .
H28C H 0.1724 0.2603 0.2191 0.078 Uiso 1 1 calc R . .
C29 C 0.4091(5) 0.5405(8) 0.6540(3) 0.0297(19) Uani 1 1 d D B .
H29A H 0.4469 0.5005 0.6868 0.036 Uiso 1 1 calc R . .
H29B H 0.4325 0.6207 0.6495 0.036 Uiso 1 1 calc R . .
C30 C 0.3246(5) 0.5547(9) 0.6718(3) 0.039(2) Uani 1 1 d D . .
H30A H 0.3316 0.5712 0.7150 0.047 Uiso 1 1 calc R A 1
H30B H 0.2918 0.4804 0.6637 0.047 Uiso 1 1 calc R A 1
C31 C 0.2771(6) 0.6576(10) 0.6368(4) 0.034(3) Uiso 0.811(19) 1 d PD B 1
H31A H 0.3111 0.7311 0.6432 0.041 Uiso 0.811(19) 1 calc PR B 1
H31B H 0.2670 0.6391 0.5938 0.041 Uiso 0.811(19) 1 calc PR B 1
C32 C 0.1931(7) 0.6753(13) 0.6581(5) 0.053(4) Uiso 0.811(19) 1 d PD B 1
H32A H 0.1625 0.5998 0.6557 0.079 Uiso 0.811(19) 1 calc PR B 1
H32B H 0.1594 0.7343 0.6330 0.079 Uiso 0.811(19) 1 calc PR B 1
H32C H 0.2036 0.7031 0.6994 0.079 Uiso 0.811(19) 1 calc PR B 1
C31' C 0.2464(19) 0.600(3) 0.6338(19) 0.056(18) Uiso 0.189(19) 1 d PD B 2
H31C H 0.1979 0.5518 0.6416 0.068 Uiso 0.189(19) 1 calc PR B 2
H31D H 0.2513 0.5884 0.5915 0.068 Uiso 0.189(19) 1 calc PR B 2
C32' C 0.229(2) 0.730(3) 0.6441(18) 0.027(13) Uiso 0.189(19) 1 d PD B 2
H32D H 0.1769 0.7544 0.6177 0.041 Uiso 0.189(19) 1 calc PR B 2
H32E H 0.2759 0.7786 0.6358 0.041 Uiso 0.189(19) 1 calc PR B 2
H32F H 0.2219 0.7420 0.6856 0.041 Uiso 0.189(19) 1 calc PR B 2
C33 C 0.4292(4) 0.8306(7) 0.5379(3) 0.0253(18) Uani 1 1 d . . .
H33A H 0.4377 0.7904 0.5770 0.030 Uiso 1 1 calc R . .
H33B H 0.4758 0.8883 0.5388 0.030 Uiso 1 1 calc R . .
C34 C 0.3468(4) 0.9000(7) 0.5311(3) 0.0273(18) Uani 1 1 d . . .
H34A H 0.2992 0.8450 0.5183 0.033 Uiso 1 1 calc R . .
H34B H 0.3404 0.9332 0.5702 0.033 Uiso 1 1 calc R . .
C35 C 0.3426(5) 1.0005(8) 0.4864(4) 0.036(2) Uani 1 1 d . . .
H35A H 0.3505 0.9675 0.4476 0.043 Uiso 1 1 calc R . .
H35B H 0.3896 1.0563 0.4997 0.043 Uiso 1 1 calc R . .
C36 C 0.2599(6) 1.0683(9) 0.4784(5) 0.061(3) Uani 1 1 d . . .
H36A H 0.2129 1.0130 0.4670 0.092 Uiso 1 1 calc R . .
H36B H 0.2592 1.1281 0.4472 0.092 Uiso 1 1 calc R . .
H36C H 0.2542 1.1075 0.5158 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.8459(5) 0.9793(7) 0.3668(3) 0.231(3) Uani 1 1 d . . .
C71 C 0.9266(11) 0.9921(19) 0.4381(12) 0.205(11) Uani 1 1 d . . .
H71A H 0.9131 1.0584 0.4633 0.246 Uiso 1 1 calc R . .
H71B H 0.9309 0.9174 0.4613 0.246 Uiso 1 1 calc R . .
Cl2 Cl 1.0123(5) 1.0179(9) 0.4115(4) 0.260(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
O1 Sn1 O3 103.42(18) . .
O1 Sn1 O2 77.97(18) . .
O3 Sn1 O2 77.93(18) . .
O1 Sn1 C25 98.8(2) . .
O3 Sn1 C25 104.0(2) . .
O2 Sn1 C25 176.6(2) . .
O1 Sn1 O4 163.06(18) . .
O3 Sn1 O4 84.79(18) . .
O2 Sn1 O4 89.54(18) . .
C25 Sn1 O4 93.5(2) . .
O1 Sn1 O9 89.00(18) . .
O3 Sn1 O9 156.80(19) . .
O2 Sn1 O9 85.79(18) . .
C25 Sn1 O9 93.2(2) . .
O4 Sn1 O9 78.60(18) . .
O1 Sn1 Sn2 39.86(13) . .
O3 Sn1 Sn2 99.59(12) . .
O2 Sn1 Sn2 39.96(13) . .
C25 Sn1 Sn2 136.6(2) . .
O4 Sn1 Sn2 124.78(13) . .
O9 Sn1 Sn2 77.33(12) . .
O1 Sn1 Sn3 99.33(13) . .
O3 Sn1 Sn3 39.84(13) . .
O2 Sn1 Sn3 39.83(13) . .
C25 Sn1 Sn3 142.7(2) . .
O4 Sn1 Sn3 77.34(13) . .
O9 Sn1 Sn3 119.48(13) . .
Sn2 Sn1 Sn3 72.845(17) . .
O2 Sn2 O1 77.96(18) . .
O2 Sn2 O3 105.73(18) . 3_666
O1 Sn2 O3 77.68(18) . 3_666
O2 Sn2 C29 106.6(3) . .
O1 Sn2 C29 172.4(2) . .
O3 Sn2 C29 95.2(2) 3_666 .
O2 Sn2 O10 85.22(18) . .
O1 Sn2 O10 89.69(18) . .
O3 Sn2 O10 160.9(2) 3_666 .
C29 Sn2 O10 96.6(2) . .
O2 Sn2 O7 156.48(18) . .
O1 Sn2 O7 86.40(18) . .
O3 Sn2 O7 87.67(19) 3_666 .
C29 Sn2 O7 90.9(3) . .
O10 Sn2 O7 77.15(19) . .
O2 Sn2 Sn1 40.19(13) . .
O1 Sn2 Sn1 39.63(13) . .
O3 Sn2 Sn1 100.61(12) 3_666 .
C29 Sn2 Sn1 146.1(2) . .
O10 Sn2 Sn1 77.45(13) . .
O7 Sn2 Sn1 119.29(13) . .
O2 Sn2 Sn3 101.18(12) . 3_666
O1 Sn2 Sn3 39.82(12) . 3_666
O3 Sn2 Sn3 39.85(13) 3_666 3_666
C29 Sn2 Sn3 132.6(2) . 3_666
O10 Sn2 Sn3 123.55(14) . 3_666
O7 Sn2 Sn3 76.56(13) . 3_666
Sn1 Sn2 Sn3 73.585(16) . 3_666
O2 Sn3 O3 77.71(18) . .
O2 Sn3 O1 103.48(18) . 3_666
O3 Sn3 O1 77.46(18) . 3_666
O2 Sn3 C33 99.2(2) . .
O3 Sn3 C33 175.0(2) . .
O1 Sn3 C33 99.6(2) 3_666 .
O2 Sn3 O6 160.32(17) . .
O3 Sn3 O6 88.65(18) . .
O1 Sn3 O6 87.03(18) 3_666 .
C33 Sn3 O6 95.3(2) . .
O2 Sn3 O5 86.72(18) . .
O3 Sn3 O5 87.02(18) . .
O1 Sn3 O5 158.95(17) 3_666 .
C33 Sn3 O5 96.8(2) . .
O6 Sn3 O5 78.37(18) . .
O2 Sn3 Sn1 39.90(12) . .
O3 Sn3 Sn1 39.54(13) . .
O1 Sn3 Sn1 98.91(13) 3_666 .
C33 Sn3 Sn1 138.3(2) . .
O6 Sn3 Sn1 122.76(13) . .
O5 Sn3 Sn1 76.98(14) . .
O2 Sn3 Sn2 99.75(13) . 3_666
O3 Sn3 Sn2 39.85(12) . 3_666
O1 Sn3 Sn2 39.58(12) 3_666 3_666
C33 Sn3 Sn2 138.20(19) . 3_666
O6 Sn3 Sn2 77.63(13) . 3_666
O5 Sn3 Sn2 121.18(13) . 3_666
Sn1 Sn3 Sn2 72.728(18) . 3_666
Sn1 O1 Sn2 100.5(2) . .
Sn1 O1 Sn3 134.2(2) . 3_666
Sn2 O1 Sn3 100.60(19) . 3_666
Sn2 O2 Sn3 131.4(2) . .
Sn2 O2 Sn1 99.9(2) . .
Sn3 O2 Sn1 100.27(18) . .
Sn1 O3 Sn3 100.61(19) . .
Sn1 O3 Sn2 131.8(2) . 3_666
Sn3 O3 Sn2 100.3(2) . 3_666
C1 O4 Sn1 130.0(5) . .
C1 O5 Sn3 129.4(5) . .
O4 C1 O5 125.8(7) . .
O4 C1 C2 117.0(7) . .
O5 C1 C2 117.1(7) . .
C3 C2 C7 118.7(7) . .
C3 C2 C1 120.9(8) . .
C7 C2 C1 120.4(7) . .
C2 C3 C4 120.5(8) . .
C5 C4 C3 120.9(8) . .
C4 C5 C6 118.2(8) . .
C4 C5 C8 120.2(9) . .
C6 C5 C8 121.6(9) . .
C5 C6 C7 122.6(9) . .
C2 C7 C6 119.1(8) . .
C9 O6 Sn3 130.1(5) . .
C9 O7 Sn2 131.5(5) 3_666 .
O6 C9 O7 124.2(7) . 3_666
O6 C9 C10 118.8(7) . .
O7 C9 C10 117.0(6) 3_666 .
C11 C10 C15 118.6(7) . .
C11 C10 C9 121.1(7) . .
C15 C10 C9 120.3(7) . .
C10 C11 C12 119.5(7) . .
C13 C12 C11 122.2(8) . .
C12 C13 C14 117.8(7) . .
C12 C13 C16 121.1(7) . .
C14 C13 C16 121.1(7) . .
C15 C14 C13 121.9(7) . .
C14 C15 C10 119.9(8) . .
C17 O9 Sn1 129.3(5) . .
C17 O10 Sn2 129.4(5) . .
O9 C17 O10 125.8(7) . .
O9 C17 C18 117.1(6) . .
O10 C17 C18 117.1(7) . .
C19 C18 C23 117.5(7) . .
C19 C18 C17 120.9(7) . .
C23 C18 C17 121.6(7) . .
C18 C19 C20 120.1(8) . .
C21 C20 C19 122.3(8) . .
C20 C21 C22 117.0(8) . .
C20 C21 C24 121.4(8) . .
C22 C21 C24 121.5(8) . .
C23 C22 C21 121.8(8) . .
C22 C23 C18 121.2(7) . .
C26 C25 Sn1 115.9(5) . .
C27 C26 C25 113.0(6) . .
C26 C27 C28 112.3(7) . .
C30 C29 Sn2 116.7(5) . .
C31' C30 C29 126(2) . .
C31' C30 C31 31.2(16) . .
C29 C30 C31 109.5(7) . .
C32 C31 C30 108.7(9) . .
C30 C31' C32' 114(2) . .
C34 C33 Sn3 117.4(5) . .
C35 C34 C33 112.8(6) . .
C34 C35 C36 113.1(7) . .
Cl2 C71 Cl1 101.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O1 2.068(5) .
Sn1 O3 2.075(5) .
Sn1 O2 2.088(5) .
Sn1 C25 2.129(7) .
Sn1 O4 2.157(5) .
Sn1 O9 2.157(5) .
Sn1 Sn2 3.1885(7) .
Sn1 Sn3 3.2035(8) .
Sn2 O2 2.078(5) .
Sn2 O1 2.078(5) .
Sn2 O3 2.089(4) 3_666
Sn2 C29 2.123(7) .
Sn2 O10 2.152(5) .
Sn2 O7 2.168(5) .
Sn2 Sn3 3.2065(7) 3_666
Sn3 O2 2.085(5) .
Sn3 O3 2.088(5) .
Sn3 O1 2.089(5) 3_666
Sn3 C33 2.120(7) .
Sn3 O6 2.168(5) .
Sn3 O5 2.170(5) .
Sn3 Sn2 3.2065(7) 3_666
O1 Sn3 2.089(5) 3_666
O3 Sn2 2.089(4) 3_666
O4 C1 1.255(9) .
O5 C1 1.270(8) .
C1 C2 1.495(10) .
C2 C3 1.363(10) .
C2 C7 1.378(11) .
C3 C4 1.398(11) .
C4 C5 1.347(13) .
C5 C6 1.352(12) .
C5 C8 1.525(11) .
C6 C7 1.384(11) .
O6 C9 1.263(8) .
O7 C9 1.269(9) 3_666
C9 O7 1.269(9) 3_666
C9 C10 1.453(10) .
C10 C11 1.383(10) .
C10 C15 1.405(10) .
C11 C12 1.386(11) .
C12 C13 1.368(10) .
C13 C14 1.377(11) .
C13 C16 1.504(10) .
C14 C15 1.367(11) .
O9 C17 1.260(8) .
O10 C17 1.265(8) .
C17 C18 1.485(10) .
C18 C19 1.381(10) .
C18 C23 1.382(10) .
C19 C20 1.385(11) .
C20 C21 1.355(11) .
C21 C22 1.383(12) .
C21 C24 1.502(11) .
C22 C23 1.357(11) .
C25 C26 1.518(9) .
C26 C27 1.515(10) .
C27 C28 1.529(11) .
C29 C30 1.497(10) .
C30 C31' 1.49(2) .
C30 C31 1.535(12) .
C31 C32 1.529(14) .
C31' C32' 1.53(2) .
C33 C34 1.526(10) .
C34 C35 1.517(11) .
C35 C36 1.520(11) .
Cl1 C71 1.91(2) .
C71 Cl2 1.627(19) .
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_4
O1 Sn1 Sn2 O2 157.4(3) . .
O3 Sn1 Sn2 O2 57.9(2) . .
C25 Sn1 Sn2 O2 -179.8(3) . .
O4 Sn1 Sn2 O2 -32.4(2) . .
O9 Sn1 Sn2 O2 -98.7(2) . .
Sn3 Sn1 Sn2 O2 27.99(19) . .
O3 Sn1 Sn2 O1 -99.5(2) . .
O2 Sn1 Sn2 O1 -157.4(3) . .
C25 Sn1 Sn2 O1 22.9(3) . .
O4 Sn1 Sn2 O1 170.2(3) . .
O9 Sn1 Sn2 O1 104.0(2) . .
Sn3 Sn1 Sn2 O1 -129.4(2) . .
O1 Sn1 Sn2 O3 55.5(2) . 3_666
O3 Sn1 Sn2 O3 -44.0(3) . 3_666
O2 Sn1 Sn2 O3 -101.9(2) . 3_666
C25 Sn1 Sn2 O3 78.4(3) . 3_666
O4 Sn1 Sn2 O3 -134.3(2) . 3_666
O9 Sn1 Sn2 O3 159.5(2) . 3_666
Sn3 Sn1 Sn2 O3 -73.87(14) . 3_666
O1 Sn1 Sn2 C29 171.8(4) . .
O3 Sn1 Sn2 C29 72.3(4) . .
O2 Sn1 Sn2 C29 14.5(4) . .
C25 Sn1 Sn2 C29 -165.3(5) . .
O4 Sn1 Sn2 C29 -18.0(4) . .
O9 Sn1 Sn2 C29 -84.2(4) . .
Sn3 Sn1 Sn2 C29 42.4(4) . .
O1 Sn1 Sn2 O10 -105.1(3) . .
O3 Sn1 Sn2 O10 155.4(2) . .
O2 Sn1 Sn2 O10 97.6(2) . .
C25 Sn1 Sn2 O10 -82.2(3) . .
O4 Sn1 Sn2 O10 65.1(2) . .
O9 Sn1 Sn2 O10 -1.1(2) . .
Sn3 Sn1 Sn2 O10 125.54(15) . .
O1 Sn1 Sn2 O7 -37.8(3) . .
O3 Sn1 Sn2 O7 -137.3(2) . .
O2 Sn1 Sn2 O7 164.8(2) . .
C25 Sn1 Sn2 O7 -14.9(3) . .
O4 Sn1 Sn2 O7 132.4(2) . .
O9 Sn1 Sn2 O7 66.2(2) . .
Sn3 Sn1 Sn2 O7 -167.17(15) . .
O1 Sn1 Sn2 Sn3 25.9(2) . 3_666
O3 Sn1 Sn2 Sn3 -73.60(14) . 3_666
O2 Sn1 Sn2 Sn3 -131.46(19) . 3_666
C25 Sn1 Sn2 Sn3 48.8(3) . 3_666
O4 Sn1 Sn2 Sn3 -163.90(16) . 3_666
O9 Sn1 Sn2 Sn3 129.85(14) . 3_666
Sn3 Sn1 Sn2 Sn3 -103.473(17) . 3_666
O1 Sn1 Sn3 O2 -58.2(2) . .
O3 Sn1 Sn3 O2 -158.0(3) . .
C25 Sn1 Sn3 O2 -176.2(4) . .
O4 Sn1 Sn3 O2 104.9(2) . .
O9 Sn1 Sn3 O2 35.9(2) . .
Sn2 Sn1 Sn3 O2 -28.07(19) . .
O1 Sn1 Sn3 O3 99.8(2) . .
O2 Sn1 Sn3 O3 158.0(3) . .
C25 Sn1 Sn3 O3 -18.2(4) . .
O4 Sn1 Sn3 O3 -97.1(2) . .
O9 Sn1 Sn3 O3 -166.0(2) . .
Sn2 Sn1 Sn3 O3 130.0(2) . .
O1 Sn1 Sn3 O1 42.2(2) . 3_666
O3 Sn1 Sn3 O1 -57.6(2) . 3_666
O2 Sn1 Sn3 O1 100.4(2) . 3_666
C25 Sn1 Sn3 O1 -75.9(3) . 3_666
O4 Sn1 Sn3 O1 -154.76(18) . 3_666
O9 Sn1 Sn3 O1 136.32(19) . 3_666
Sn2 Sn1 Sn3 O1 72.31(12) . 3_666
O1 Sn1 Sn3 C33 -73.3(3) . .
O3 Sn1 Sn3 C33 -173.1(4) . .
O2 Sn1 Sn3 C33 -15.1(3) . .
C25 Sn1 Sn3 C33 168.6(4) . .
O4 Sn1 Sn3 C33 89.8(3) . .
O9 Sn1 Sn3 C33 20.8(3) . .
Sn2 Sn1 Sn3 C33 -43.2(3) . .
O1 Sn1 Sn3 O6 134.4(2) . .
O3 Sn1 Sn3 O6 34.6(2) . .
O2 Sn1 Sn3 O6 -167.4(2) . .
C25 Sn1 Sn3 O6 16.3(3) . .
O4 Sn1 Sn3 O6 -62.6(2) . .
O9 Sn1 Sn3 O6 -131.5(2) . .
Sn2 Sn1 Sn3 O6 164.52(15) . .
O1 Sn1 Sn3 O5 -158.87(18) . .
O3 Sn1 Sn3 O5 101.3(2) . .
O2 Sn1 Sn3 O5 -100.7(2) . .
C25 Sn1 Sn3 O5 83.1(3) . .
O4 Sn1 Sn3 O5 4.20(18) . .
O9 Sn1 Sn3 O5 -64.72(19) . .
Sn2 Sn1 Sn3 O5 -128.73(13) . .
O1 Sn1 Sn3 Sn2 72.20(13) . 3_666
O3 Sn1 Sn3 Sn2 -27.6(2) . 3_666
O2 Sn1 Sn3 Sn2 130.41(19) . 3_666
C25 Sn1 Sn3 Sn2 -45.8(3) . 3_666
O4 Sn1 Sn3 Sn2 -124.72(13) . 3_666
O9 Sn1 Sn3 Sn2 166.35(14) . 3_666
Sn2 Sn1 Sn3 Sn2 102.342(15) . 3_666
O3 Sn1 O1 Sn2 88.9(2) . .
O2 Sn1 O1 Sn2 14.64(18) . .
C25 Sn1 O1 Sn2 -164.3(2) . .
O4 Sn1 O1 Sn2 -28.6(7) . .
O9 Sn1 O1 Sn2 -71.3(2) . .
Sn3 Sn1 O1 Sn2 48.47(17) . .
O3 Sn1 O1 Sn3 -27.3(4) . 3_666
O2 Sn1 O1 Sn3 -101.6(3) . 3_666
C25 Sn1 O1 Sn3 79.5(4) . 3_666
O4 Sn1 O1 Sn3 -144.8(5) . 3_666
O9 Sn1 O1 Sn3 172.5(3) . 3_666
Sn2 Sn1 O1 Sn3 -116.2(4) . 3_666
Sn3 Sn1 O1 Sn3 -67.7(3) . 3_666
O2 Sn2 O1 Sn1 -14.72(18) . .
O3 Sn2 O1 Sn1 -124.0(2) 3_666 .
C29 Sn2 O1 Sn1 -142.9(19) . .
O10 Sn2 O1 Sn1 70.5(2) . .
O7 Sn2 O1 Sn1 147.6(2) . .
Sn3 Sn2 O1 Sn1 -139.1(3) 3_666 .
O2 Sn2 O1 Sn3 124.4(2) . 3_666
O3 Sn2 O1 Sn3 15.15(19) 3_666 3_666
C29 Sn2 O1 Sn3 -4(2) . 3_666
O10 Sn2 O1 Sn3 -150.4(2) . 3_666
O7 Sn2 O1 Sn3 -73.2(2) . 3_666
Sn1 Sn2 O1 Sn3 139.1(3) . 3_666
O1 Sn2 O2 Sn3 -98.7(3) . .
O3 Sn2 O2 Sn3 -25.4(3) 3_666 .
C29 Sn2 O2 Sn3 75.1(4) . .
O10 Sn2 O2 Sn3 170.6(3) . .
O7 Sn2 O2 Sn3 -148.1(4) . .
Sn1 Sn2 O2 Sn3 -113.2(4) . .
Sn3 Sn2 O2 Sn3 -66.1(3) 3_666 .
O1 Sn2 O2 Sn1 14.54(17) . .
O3 Sn2 O2 Sn1 87.9(2) 3_666 .
C29 Sn2 O2 Sn1 -171.7(2) . .
O10 Sn2 O2 Sn1 -76.2(2) . .
O7 Sn2 O2 Sn1 -34.9(5) . .
Sn3 Sn2 O2 Sn1 47.12(16) 3_666 .
O3 Sn3 O2 Sn2 99.0(3) . .
O1 Sn3 O2 Sn2 25.3(3) 3_666 .
C33 Sn3 O2 Sn2 -77.0(3) . .
O6 Sn3 O2 Sn2 146.0(4) . .
O5 Sn3 O2 Sn2 -173.4(3) . .
Sn1 Sn3 O2 Sn2 113.1(4) . .
Sn2 Sn3 O2 Sn2 65.5(3) 3_666 .
O3 Sn3 O2 Sn1 -14.11(17) . .
O1 Sn3 O2 Sn1 -87.8(2) 3_666 .
C33 Sn3 O2 Sn1 169.9(2) . .
O6 Sn3 O2 Sn1 33.0(6) . .
O5 Sn3 O2 Sn1 73.55(19) . .
Sn2 Sn3 O2 Sn1 -47.54(16) 3_666 .
O1 Sn1 O2 Sn2 -14.61(17) . .
O3 Sn1 O2 Sn2 -121.4(2) . .
C25 Sn1 O2 Sn2 3(4) . .
O4 Sn1 O2 Sn2 153.86(19) . .
O9 Sn1 O2 Sn2 75.26(19) . .
Sn3 Sn1 O2 Sn2 -135.6(3) . .
O1 Sn1 O2 Sn3 120.9(2) . .
O3 Sn1 O2 Sn3 14.19(18) . .
C25 Sn1 O2 Sn3 138(4) . .
O4 Sn1 O2 Sn3 -70.6(2) . .
O9 Sn1 O2 Sn3 -149.2(2) . .
Sn2 Sn1 O2 Sn3 135.6(3) . .
O1 Sn1 O3 Sn3 -88.5(2) . .
O2 Sn1 O3 Sn3 -14.19(18) . .
C25 Sn1 O3 Sn3 168.7(2) . .
O4 Sn1 O3 Sn3 76.5(2) . .
O9 Sn1 O3 Sn3 32.2(5) . .
Sn2 Sn1 O3 Sn3 -47.98(17) . .
O1 Sn1 O3 Sn2 25.8(3) . 3_666
O2 Sn1 O3 Sn2 100.1(3) . 3_666
C25 Sn1 O3 Sn2 -77.0(4) . 3_666
O4 Sn1 O3 Sn2 -169.2(3) . 3_666
O9 Sn1 O3 Sn2 146.5(4) . 3_666
Sn2 Sn1 O3 Sn2 66.3(3) . 3_666
Sn3 Sn1 O3 Sn2 114.3(4) . 3_666
O2 Sn3 O3 Sn1 14.22(18) . .
O1 Sn3 O3 Sn1 121.2(2) 3_666 .
C33 Sn3 O3 Sn1 67(3) . .
O6 Sn3 O3 Sn1 -151.5(2) . .
O5 Sn3 O3 Sn1 -73.1(2) . .
Sn2 Sn3 O3 Sn1 136.3(3) 3_666 .
O2 Sn3 O3 Sn2 -122.1(2) . 3_666
O1 Sn3 O3 Sn2 -15.08(18) 3_666 3_666
C33 Sn3 O3 Sn2 -70(3) . 3_666
O6 Sn3 O3 Sn2 72.2(2) . 3_666
O5 Sn3 O3 Sn2 150.6(2) . 3_666
Sn1 Sn3 O3 Sn2 -136.3(3) . 3_666
O1 Sn1 O4 C1 75.2(9) . .
O3 Sn1 O4 C1 -44.8(6) . .
O2 Sn1 O4 C1 33.1(6) . .
C25 Sn1 O4 C1 -148.6(6) . .
O9 Sn1 O4 C1 118.9(6) . .
Sn2 Sn1 O4 C1 53.2(6) . .
Sn3 Sn1 O4 C1 -5.2(6) . .
O2 Sn3 O5 C1 -45.6(6) . .
O3 Sn3 O5 C1 32.2(6) . .
O1 Sn3 O5 C1 74.5(8) 3_666 .
C33 Sn3 O5 C1 -144.5(6) . .
O6 Sn3 O5 C1 121.5(6) . .
Sn1 Sn3 O5 C1 -6.4(5) . .
Sn2 Sn3 O5 C1 53.8(6) 3_666 .
Sn1 O4 C1 O5 2.4(11) . .
Sn1 O4 C1 C2 179.9(4) . .
Sn3 O5 C1 O4 5.2(11) . .
Sn3 O5 C1 C2 -172.3(4) . .
O4 C1 C2 C3 1.1(11) . .
O5 C1 C2 C3 178.9(7) . .
O4 C1 C2 C7 178.7(7) . .
O5 C1 C2 C7 -3.6(11) . .
C7 C2 C3 C4 0.5(12) . .
C1 C2 C3 C4 178.1(7) . .
C2 C3 C4 C5 0.6(14) . .
C3 C4 C5 C6 -1.2(16) . .
C3 C4 C5 C8 177.0(8) . .
C4 C5 C6 C7 0.9(17) . .
C8 C5 C6 C7 -177.3(9) . .
C3 C2 C7 C6 -0.9(13) . .
C1 C2 C7 C6 -178.5(8) . .
C5 C6 C7 C2 0.2(16) . .
O2 Sn3 O6 C9 -84.7(8) . .
O3 Sn3 O6 C9 -39.0(6) . .
O1 Sn3 O6 C9 38.5(6) 3_666 .
C33 Sn3 O6 C9 137.9(6) . .
O5 Sn3 O6 C9 -126.3(6) . .
Sn1 Sn3 O6 C9 -60.2(6) . .
Sn2 Sn3 O6 C9 -0.4(5) 3_666 .
O2 Sn2 O7 C9 86.1(7) . 3_666
O1 Sn2 O7 C9 38.0(6) . 3_666
O3 Sn2 O7 C9 -39.8(6) 3_666 3_666
C29 Sn2 O7 C9 -134.9(6) . 3_666
O10 Sn2 O7 C9 128.5(6) . 3_666
Sn1 Sn2 O7 C9 61.1(6) . 3_666
Sn3 Sn2 O7 C9 -1.1(6) 3_666 3_666
Sn3 O6 C9 O7 1.3(10) . 3_666
Sn3 O6 C9 C10 -177.9(4) . .
O6 C9 C10 C11 -13.1(10) . .
O7 C9 C10 C11 167.7(6) 3_666 .
O6 C9 C10 C15 168.8(7) . .
O7 C9 C10 C15 -10.4(10) 3_666 .
C15 C10 C11 C12 0.0(11) . .
C9 C10 C11 C12 -178.2(7) . .
C10 C11 C12 C13 -0.2(11) . .
C11 C12 C13 C14 -1.1(12) . .
C11 C12 C13 C16 178.4(7) . .
C12 C13 C14 C15 2.7(12) . .
C16 C13 C14 C15 -176.7(7) . .
C13 C14 C15 C10 -3.0(13) . .
C11 C10 C15 C14 1.6(12) . .
C9 C10 C15 C14 179.8(7) . .
O1 Sn1 O9 C17 45.1(6) . .
O3 Sn1 O9 C17 -78.2(8) . .
O2 Sn1 O9 C17 -33.0(6) . .
C25 Sn1 O9 C17 143.8(6) . .
O4 Sn1 O9 C17 -123.3(6) . .
Sn2 Sn1 O9 C17 6.6(6) . .
Sn3 Sn1 O9 C17 -55.1(6) . .
O2 Sn2 O10 C17 36.5(6) . .
O1 Sn2 O10 C17 -41.5(6) . .
O3 Sn2 O10 C17 -89.6(8) 3_666 .
C29 Sn2 O10 C17 142.7(6) . .
O7 Sn2 O10 C17 -127.9(6) . .
Sn1 Sn2 O10 C17 -3.5(6) . .
Sn3 Sn2 O10 C17 -63.8(7) 3_666 .
Sn1 O9 C17 O10 -11.8(11) . .
Sn1 O9 C17 C18 168.4(5) . .
Sn2 O10 C17 O9 9.8(11) . .
Sn2 O10 C17 C18 -170.4(5) . .
O9 C17 C18 C19 -4.1(12) . .
O10 C17 C18 C19 176.1(8) . .
O9 C17 C18 C23 176.7(8) . .
O10 C17 C18 C23 -3.1(12) . .
C23 C18 C19 C20 1.5(14) . .
C17 C18 C19 C20 -177.7(9) . .
C18 C19 C20 C21 -0.8(17) . .
C19 C20 C21 C22 0.2(17) . .
C19 C20 C21 C24 -179.5(11) . .
C20 C21 C22 C23 -0.3(16) . .
C24 C21 C22 C23 179.4(11) . .
C21 C22 C23 C18 1.0(16) . .
C19 C18 C23 C22 -1.6(14) . .
C17 C18 C23 C22 177.6(9) . .
O1 Sn1 C25 C26 130.4(5) . .
O3 Sn1 C25 C26 -123.3(5) . .
O2 Sn1 C25 C26 113(4) . .
O4 Sn1 C25 C26 -37.8(6) . .
O9 Sn1 C25 C26 40.9(6) . .
Sn2 Sn1 C25 C26 115.8(5) . .
Sn3 Sn1 C25 C26 -111.4(5) . .
Sn1 C25 C26 C27 -174.1(5) . .
C25 C26 C27 C28 -173.1(7) . .
O2 Sn2 C29 C30 81.0(7) . .
O1 Sn2 C29 C30 -152.4(16) . .
O3 Sn2 C29 C30 -170.9(6) 3_666 .
O10 Sn2 C29 C30 -6.0(7) . .
O7 Sn2 C29 C30 -83.2(6) . .
Sn1 Sn2 C29 C30 71.3(8) . .
Sn3 Sn2 C29 C30 -155.7(5) 3_666 .
Sn2 C29 C30 C31' -52(2) . .
Sn2 C29 C30 C31 -81.5(9) . .
C31' C30 C31 C32 54(3) . .
C29 C30 C31 C32 -176.8(9) . .
C29 C30 C31' C32' -99(4) . .
C31 C30 C31' C32' -34(2) . .
O2 Sn3 C33 C34 -81.8(6) . .
O3 Sn3 C33 C34 -133(3) . .
O1 Sn3 C33 C34 172.7(5) 3_666 .
O6 Sn3 C33 C34 84.9(6) . .
O5 Sn3 C33 C34 6.0(6) . .
Sn1 Sn3 C33 C34 -72.0(6) . .
Sn2 Sn3 C33 C34 162.2(4) 3_666 .
Sn3 C33 C34 C35 -80.0(8) . .
C33 C34 C35 C36 178.7(7) . .
