#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107164.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_7107164
_publ_author_name
'Iran Rojas-Leon Jorge A. Guerrero-Alvarez Javier Hernandez-Paredes Herbert Hopfl'
_publ_section_title
;
 Solvent-solvent and solvent-solute interactions in a 3D chloroform
 clathrate with diorganotin macrocycles in the nano-sized pores
;
_journal_name_full               Chem.Commun.
_journal_page_first              401
_journal_paper_doi               10.1039/c1cc15957g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C44 H72 N4 S8 Sn2, 10(C D Cl3)'
_chemical_formula_sum            'C54 H72 Cl30 D10 N4 S8 Sn2'
_chemical_formula_weight         2354.66
_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                 101.878(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.896(3)
_cell_length_b                   16.210(4)
_cell_length_c                   21.140(5)
_cell_measurement_reflns_used    6703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.21
_cell_volume                     4659.9(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8208
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0436
_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)+(0.0266P)²+12.1459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7029
_reflns_number_total             8208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15957g.txt
_cod_data_source_block           global
_cod_original_cell_volume        4659.9(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107164
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 0.176722(17) 0.540554(16) 0.479132(12) 0.02140(9) Uani 1 1 d . . .
S1 S 0.31730(7) 0.60681(6) 0.43960(5) 0.0253(2) Uani 1 1 d . . .
S2 S 0.31124(7) 0.49879(6) 0.57371(5) 0.0259(2) Uani 1 1 d . . .
S3 S 0.11981(7) 0.62513(6) 0.35614(5) 0.0260(2) Uani 1 1 d . . .
S4 S 0.11090(7) 0.44306(6) 0.58079(5) 0.0261(2) Uani 1 1 d . . .
N1 N 0.2843(2) 0.6841(2) 0.32630(16) 0.0254(7) Uani 1 1 d . . .
N2 N 0.2725(2) 0.4006(2) 0.66623(15) 0.0236(7) Uani 1 1 d . . .
C1 C 0.2431(3) 0.6434(2) 0.36816(19) 0.0234(8) Uani 1 1 d . . .
C2 C 0.3902(3) 0.7016(2) 0.3409(2) 0.0259(8) Uani 1 1 d . . .
H2A H 0.4117 0.7109 0.3880 0.031 Uiso 1 1 calc R . .
H2B H 0.4023 0.7531 0.3187 0.031 Uiso 1 1 calc R . .
C3 C 0.4518(3) 0.6330(2) 0.32071(19) 0.0251(8) Uani 1 1 d . . .
H3A H 0.4328 0.6248 0.2734 0.030 Uiso 1 1 calc R . .
H3B H 0.4391 0.5808 0.3420 0.030 Uiso 1 1 calc R . .
C4 C 0.5610(3) 0.6540(2) 0.33932(19) 0.0245(8) Uani 1 1 d . . .
H4A H 0.5716 0.7113 0.3260 0.029 Uiso 1 1 calc R . .
H4B H 0.5833 0.6504 0.3868 0.029 Uiso 1 1 calc R . .
C5 C 0.3791(3) 0.4050(3) 0.69304(19) 0.0256(8) Uani 1 1 d . . .
H5A H 0.3911 0.3923 0.7398 0.031 Uiso 1 1 calc R . .
H5B H 0.4020 0.4620 0.6882 0.031 Uiso 1 1 calc R . .
C6 C 0.2337(3) 0.4422(2) 0.61288(18) 0.0212(8) Uani 1 1 d . . .
C7 C 0.2234(3) 0.7080(3) 0.2622(2) 0.0322(9) Uani 1 1 d . . .
H7 H 0.1745 0.6630 0.2483 0.039 Uiso 1 1 calc R . .
C8 C 0.1662(3) 0.7879(3) 0.2636(2) 0.0373(10) Uani 1 1 d . . .
H8 H 0.1106 0.7839 0.2868 0.045 Uiso 1 1 calc R . .
C9 C 0.2364(3) 0.8595(3) 0.2852(2) 0.0418(11) Uani 1 1 d . . .
H9A H 0.2001 0.9093 0.2940 0.050 Uiso 1 1 calc R . .
H9B H 0.2856 0.8449 0.3245 0.050 Uiso 1 1 calc R . .
C10 C 0.2852(4) 0.8734(3) 0.2284(2) 0.0444(12) Uani 1 1 d . . .
H10A H 0.3573 0.8665 0.2413 0.053 Uiso 1 1 calc R . .
H10B H 0.2706 0.9293 0.2100 0.053 Uiso 1 1 calc R . .
C11 C 0.2401(3) 0.8071(3) 0.1798(2) 0.0431(12) Uani 1 1 d . . .
H11 H 0.2462 0.8179 0.1342 0.052 Uiso 1 1 calc R . .
C12 C 0.2781(3) 0.7228(3) 0.2066(2) 0.0397(11) Uani 1 1 d . . .
H12A H 0.3502 0.7239 0.2228 0.048 Uiso 1 1 calc R . .
H12B H 0.2619 0.6794 0.1731 0.048 Uiso 1 1 calc R . .
C13 C 0.1343(3) 0.8023(4) 0.1900(2) 0.0459(12) Uani 1 1 d . . .
H13A H 0.0971 0.7553 0.1670 0.055 Uiso 1 1 calc R . .
H13B H 0.0974 0.8543 0.1791 0.055 Uiso 1 1 calc R . .
C14 C 0.2083(3) 0.3459(3) 0.6965(2) 0.0286(9) Uani 1 1 d . . .
H14 H 0.1558 0.3251 0.6603 0.034 Uiso 1 1 calc R . .
C15 C 0.1552(3) 0.3872(3) 0.7444(2) 0.0341(10) Uani 1 1 d . . .
H15 H 0.1048 0.4290 0.7249 0.041 Uiso 1 1 calc R . .
C16 C 0.2289(3) 0.4173(3) 0.8035(2) 0.0404(11) Uani 1 1 d . . .
H16A H 0.2820 0.4497 0.7905 0.049 Uiso 1 1 calc R . .
H16B H 0.1960 0.4521 0.8313 0.049 Uiso 1 1 calc R . .
C17 C 0.2695(3) 0.3393(3) 0.8387(2) 0.0415(11) Uani 1 1 d . . .
H17A H 0.2547 0.3371 0.8825 0.050 Uiso 1 1 calc R . .
H17B H 0.3415 0.3353 0.8423 0.050 Uiso 1 1 calc R . .
C18 C 0.2154(3) 0.2701(3) 0.7953(2) 0.0385(11) Uani 1 1 d . . .
H18 H 0.2145 0.2156 0.8173 0.046 Uiso 1 1 calc R . .
C19 C 0.2563(3) 0.2677(3) 0.7338(2) 0.0357(10) Uani 1 1 d . . .
H19A H 0.2362 0.2167 0.7089 0.043 Uiso 1 1 calc R . .
H19B H 0.3289 0.2717 0.7437 0.043 Uiso 1 1 calc R . .
C20 C 0.1131(3) 0.3097(3) 0.7718(2) 0.0401(11) Uani 1 1 d . . .
H20A H 0.0794 0.3225 0.8076 0.048 Uiso 1 1 calc R . .
H20B H 0.0697 0.2766 0.7381 0.048 Uiso 1 1 calc R . .
C21 C 0.1041(3) 0.6395(3) 0.5147(2) 0.0281(9) Uani 1 1 d . . .
H21A H 0.0359 0.6423 0.4908 0.042 Uiso 1 1 calc R . .
H21B H 0.1378 0.6913 0.5093 0.042 Uiso 1 1 calc R . .
H21C H 0.1050 0.6307 0.5607 0.042 Uiso 1 1 calc R . .
C22 C 0.1457(3) 0.4317(3) 0.4232(2) 0.0317(9) Uani 1 1 d . . .
H22A H 0.0745 0.4264 0.4078 0.048 Uiso 1 1 calc R . .
H22B H 0.1705 0.3837 0.4498 0.048 Uiso 1 1 calc R . .
H22C H 0.1779 0.4345 0.3861 0.048 Uiso 1 1 calc R . .
C31 C 0.0897(3) 0.4989(3) 0.2184(2) 0.0413(11) Uani 1 1 d D . .
D31 D 0.082(3) 0.5396(16) 0.2526(12) 0.050 Uiso 1 1 d D . .
Cl1 Cl 0.21478(9) 0.48277(9) 0.22021(8) 0.0604(4) Uani 1 1 d D . .
Cl2 Cl 0.03413(11) 0.40741(9) 0.23553(7) 0.0589(4) Uani 1 1 d D . .
Cl3 Cl 0.02917(12) 0.53697(9) 0.14345(7) 0.0636(4) Uani 1 1 d D . .
C32A C 0.2097(4) 0.9174(4) 0.4650(3) 0.0491(16) Uani 0.812(3) 1 d PD A 1
D32A D 0.1546(19) 0.919(2) 0.4262(11) 0.059 Uiso 0.812(3) 1 d PD A 1
Cl4A Cl 0.16044(16) 0.93965(18) 0.53243(12) 0.0929(9) Uani 0.812(3) 1 d PD A 1
Cl5A Cl 0.26498(16) 0.82006(10) 0.47190(9) 0.0653(6) Uani 0.812(3) 1 d PD A 1
Cl6A Cl 0.29621(15) 0.99256(11) 0.45676(8) 0.0589(5) Uani 0.812(3) 1 d PD A 1
C32B C 0.1722(12) 0.8982(9) 0.4887(7) 0.0491(16) Uani 0.188(3) 1 d PD A 2
D32B D 0.1034(17) 0.888(3) 0.494(2) 0.059 Uiso 0.188(3) 1 d PD A 2
Cl4B Cl 0.2551(14) 0.8573(7) 0.5532(6) 0.160(8) Uani 0.188(3) 1 d PD A 2
Cl5B Cl 0.1895(10) 0.8523(7) 0.4181(5) 0.109(4) Uani 0.188(3) 1 d PD A 2
Cl6B Cl 0.1915(12) 1.0032(5) 0.4870(5) 0.123(6) Uani 0.188(3) 1 d PD A 2
C33A C 0.5004(11) 0.6656(8) 0.5760(7) 0.034(2) Uani 0.328(3) 1 d PD B 1
D33A D 0.4324(15) 0.649(3) 0.5539(19) 0.041 Uiso 0.328(3) 1 d PD B 1
Cl7A Cl 0.4965(5) 0.7027(4) 0.6525(3) 0.0711(19) Uani 0.328(3) 1 d PD B 1
Cl8A Cl 0.5759(4) 0.5794(3) 0.5796(3) 0.078(2) Uani 0.328(3) 1 d PD B 1
Cl9A Cl 0.5412(5) 0.7416(4) 0.5299(2) 0.0597(15) Uani 0.328(3) 1 d PD B 1
C33B C 0.5252(9) 0.6473(7) 0.5831(6) 0.034(2) Uani 0.465(7) 1 d PD C 2
D33B D 0.481(2) 0.6038(19) 0.5597(18) 0.041 Uiso 0.465(7) 1 d PD C 2
Cl7B Cl 0.5942(3) 0.6882(4) 0.53171(15) 0.0650(16) Uani 0.465(7) 1 d PD C 2
Cl8B Cl 0.4545(3) 0.7227(3) 0.6103(3) 0.0707(16) Uani 0.465(7) 1 d PD C 2
Cl9B Cl 0.6026(4) 0.5998(3) 0.6483(3) 0.0625(14) Uani 0.465(7) 1 d PD C 2
C33C C 0.5050(12) 0.6482(10) 0.5802(7) 0.034(2) Uani 0.208(7) 1 d PD D 3
D33C D 0.442(2) 0.616(2) 0.570(2) 0.041 Uiso 0.208(7) 1 d PD D 3
Cl7C Cl 0.4768(12) 0.7519(6) 0.5672(9) 0.119(9) Uani 0.208(7) 1 d PD D 3
Cl8C Cl 0.5641(9) 0.6270(8) 0.6596(4) 0.064(3) Uani 0.208(7) 1 d PD D 3
Cl9C Cl 0.5778(6) 0.6151(8) 0.5272(4) 0.074(4) Uani 0.208(7) 1 d PD D 3
C34 C 0.8789(3) 0.7720(3) 0.4690(2) 0.0376(10) Uani 1 1 d D . .
D34 D 0.894(2) 0.7120(6) 0.4651(16) 0.045 Uiso 1 1 d D . .
Cl10 Cl 0.75173(9) 0.78430(10) 0.44970(8) 0.0627(4) Uani 1 1 d D . .
Cl11 Cl 0.92705(10) 0.80262(9) 0.54849(6) 0.0519(3) Uani 1 1 d D . .
Cl12 Cl 0.93554(11) 0.82534(10) 0.41448(7) 0.0628(4) Uani 1 1 d D . .
C35 C 0.5779(4) 0.9565(3) 0.3817(3) 0.0515(13) Uani 1 1 d D . .
D35 D 0.6500(6) 0.956(2) 0.4007(16) 0.062 Uiso 1 1 d D . .
Cl13 Cl 0.51979(14) 0.89299(12) 0.42859(10) 0.0858(5) Uani 1 1 d D . .
Cl14 Cl 0.53613(16) 1.05796(10) 0.37933(9) 0.0888(6) Uani 1 1 d D . .
Cl15 Cl 0.56273(11) 0.91604(10) 0.30346(8) 0.0690(4) Uani 1 1 d 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'
D D 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
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
C21 Sn1 C22 140.67(16) . .
C21 Sn1 S1 104.74(12) . .
C22 Sn1 S1 104.63(12) . .
C21 Sn1 S2 104.51(11) . .
C22 Sn1 S2 104.49(12) . .
S1 Sn1 S2 83.06(3) . .
C21 Sn1 S3 84.18(12) . .
C22 Sn1 S3 84.66(12) . .
S1 Sn1 S3 65.67(3) . .
S2 Sn1 S3 148.73(3) . .
C1 S1 Sn1 94.11(13) . .
C6 S2 Sn1 95.01(13) . .
C1 S3 Sn1 82.43(13) . .
C1 N1 C2 120.5(3) . .
C1 N1 C7 119.6(3) . .
C2 N1 C7 119.8(3) . .
C6 N2 C5 120.1(3) . .
C6 N2 C14 119.4(3) . .
C5 N2 C14 120.4(3) . .
N1 C1 S3 123.1(3) . .
N1 C1 S1 119.2(3) . .
S3 C1 S1 117.8(2) . .
N1 C2 C3 113.4(3) . .
N1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
N1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C2 C3 C4 110.6(3) . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5 C4 C3 110.6(3) 3_666 .
C5 C4 H4A 109.5 3_666 .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 3_666 .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N2 C5 C4 113.4(3) . 3_666
N2 C5 H5A 108.9 . .
C4 C5 H5A 108.9 3_666 .
N2 C5 H5B 108.9 . .
C4 C5 H5B 108.9 3_666 .
H5A C5 H5B 107.7 . .
N2 C6 S4 122.8(3) . .
N2 C6 S2 119.1(3) . .
S4 C6 S2 118.2(2) . .
N1 C7 C8 113.8(4) . .
N1 C7 C12 117.1(3) . .
C8 C7 C12 102.9(3) . .
N1 C7 H7 107.5 . .
C8 C7 H7 107.5 . .
C12 C7 H7 107.5 . .
C7 C8 C9 110.4(4) . .
C7 C8 C13 98.7(4) . .
C9 C8 C13 102.7(4) . .
C7 C8 H8 114.4 . .
C9 C8 H8 114.4 . .
C13 C8 H8 114.4 . .
C10 C9 C8 103.8(4) . .
C10 C9 H9A 111.0 . .
C8 C9 H9A 111.0 . .
C10 C9 H9B 111.0 . .
C8 C9 H9B 111.0 . .
H9A C9 H9B 109.0 . .
C9 C10 C11 103.9(4) . .
C9 C10 H10A 111.0 . .
C11 C10 H10A 111.0 . .
C9 C10 H10B 111.0 . .
C11 C10 H10B 111.0 . .
H10A C10 H10B 109.0 . .
C10 C11 C13 102.4(4) . .
C10 C11 C12 108.5(4) . .
C13 C11 C12 99.8(4) . .
C10 C11 H11 114.8 . .
C13 C11 H11 114.8 . .
C12 C11 H11 114.8 . .
C11 C12 C7 103.5(4) . .
C11 C12 H12A 111.1 . .
C7 C12 H12A 111.1 . .
C11 C12 H12B 111.1 . .
C7 C12 H12B 111.1 . .
H12A C12 H12B 109.0 . .
C11 C13 C8 93.7(3) . .
C11 C13 H13A 113.0 . .
C8 C13 H13A 113.0 . .
C11 C13 H13B 113.0 . .
C8 C13 H13B 113.0 . .
H13A C13 H13B 110.4 . .
N2 C14 C15 116.0(3) . .
N2 C14 C19 117.8(3) . .
C15 C14 C19 103.5(3) . .
N2 C14 H14 106.2 . .
C15 C14 H14 106.2 . .
C19 C14 H14 106.2 . .
C14 C15 C16 110.5(3) . .
C14 C15 C20 99.5(3) . .
C16 C15 C20 101.2(4) . .
C14 C15 H15 114.6 . .
C16 C15 H15 114.6 . .
C20 C15 H15 114.6 . .
C17 C16 C15 104.7(4) . .
C17 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
C17 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
C16 C17 C18 103.2(4) . .
C16 C17 H17A 111.1 . .
C18 C17 H17A 111.1 . .
C16 C17 H17B 111.1 . .
C18 C17 H17B 111.1 . .
H17A C17 H17B 109.1 . .
C19 C18 C17 107.7(4) . .
C19 C18 C20 102.5(4) . .
C17 C18 C20 101.1(4) . .
C19 C18 H18 114.6 . .
C17 C18 H18 114.6 . .
C20 C18 H18 114.6 . .
C18 C19 C14 102.4(3) . .
C18 C19 H19A 111.3 . .
C14 C19 H19A 111.3 . .
C18 C19 H19B 111.3 . .
C14 C19 H19B 111.3 . .
H19A C19 H19B 109.2 . .
C18 C20 C15 93.7(3) . .
C18 C20 H20A 113.0 . .
C15 C20 H20A 113.0 . .
C18 C20 H20B 113.0 . .
C15 C20 H20B 113.0 . .
H20A C20 H20B 110.4 . .
Sn1 C21 H21A 109.5 . .
Sn1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Sn1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Sn1 C22 H22A 109.5 . .
Sn1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Sn1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
D31 C31 Cl2 107(2) . .
D31 C31 Cl3 109(2) . .
Cl2 C31 Cl3 109.7(3) . .
D31 C31 Cl1 110(2) . .
Cl2 C31 Cl1 110.4(3) . .
Cl3 C31 Cl1 111.2(3) . .
D32A C32A Cl4A 108(2) . .
D32A C32A Cl6A 109(2) . .
Cl4A C32A Cl6A 109.3(3) . .
D32A C32A Cl5A 110(2) . .
Cl4A C32A Cl5A 111.0(4) . .
Cl6A C32A Cl5A 109.8(3) . .
D32B C32B Cl6B 109(3) . .
D32B C32B Cl4B 110(3) . .
Cl6B C32B Cl4B 108.3(9) . .
D32B C32B Cl5B 110(3) . .
Cl6B C32B Cl5B 110.9(10) . .
Cl4B C32B Cl5B 109.1(10) . .
D33A C33A Cl7A 109(3) . .
D33A C33A Cl9A 108(3) . .
Cl7A C33A Cl9A 110.7(8) . .
D33A C33A Cl8A 108(3) . .
Cl7A C33A Cl8A 111.8(8) . .
Cl9A C33A Cl8A 109.3(8) . .
D33B C33B Cl7B 109(3) . .
D33B C33B Cl8B 109(2) . .
Cl7B C33B Cl8B 111.3(7) . .
D33B C33B Cl9B 107(2) . .
Cl7B C33B Cl9B 109.6(7) . .
Cl8B C33B Cl9B 110.4(7) . .
D33C C33C Cl7C 108(3) . .
D33C C33C Cl9C 108(3) . .
Cl7C C33C Cl9C 109.8(11) . .
D33C C33C Cl8C 108(3) . .
Cl7C C33C Cl8C 112.9(11) . .
Cl9C C33C Cl8C 109.7(9) . .
D34 C34 Cl10 108(2) . .
D34 C34 Cl11 108(2) . .
Cl10 C34 Cl11 111.2(3) . .
D34 C34 Cl12 107(2) . .
Cl10 C34 Cl12 111.1(2) . .
Cl11 C34 Cl12 110.9(2) . .
D35 C35 Cl13 108(2) . .
D35 C35 Cl14 109(2) . .
Cl13 C35 Cl14 112.7(3) . .
D35 C35 Cl15 107(2) . .
Cl13 C35 Cl15 109.7(3) . .
Cl14 C35 Cl15 110.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C21 2.114(4) .
Sn1 C22 2.119(4) .
Sn1 S1 2.5179(10) .
Sn1 S2 2.5321(10) .
Sn1 S3 2.9016(11) .
S1 C1 1.748(4) .
S2 C6 1.748(4) .
S3 C1 1.706(4) .
S4 C6 1.701(4) .
N1 C1 1.325(5) .
N1 C2 1.468(5) .
N1 C7 1.493(5) .
N2 C6 1.329(5) .
N2 C5 1.475(5) .
N2 C14 1.492(5) .
C2 C3 1.518(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.527(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.520(5) 3_666
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C4 1.520(5) 3_666
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.523(6) .
C7 C12 1.544(6) .
C7 H7 1.0000 .
C8 C9 1.524(6) .
C8 C13 1.545(6) .
C8 H8 1.0000 .
C9 C10 1.512(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.528(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C13 1.530(6) .
C11 C12 1.532(7) .
C11 H11 1.0000 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.524(6) .
C14 C19 1.568(6) .
C14 H14 1.0000 .
C15 C16 1.524(6) .
C15 C20 1.549(6) .
C15 H15 1.0000 .
C16 C17 1.516(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.543(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.522(6) .
C18 C20 1.544(6) .
C18 H18 1.0000 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 D31 1.0000(10) .
C31 Cl2 1.743(5) .
C31 Cl3 1.747(5) .
C31 Cl1 1.751(5) .
C32A D32A 0.9999(10) .
C32A Cl4A 1.743(6) .
C32A Cl6A 1.745(7) .
C32A Cl5A 1.747(6) .
C32B D32B 1.0000(11) .
C32B Cl6B 1.725(14) .
C32B Cl4B 1.727(13) .
C32B Cl5B 1.727(13) .
C33A D33A 1.0000(10) .
C33A Cl7A 1.735(13) .
C33A Cl9A 1.736(13) .
C33A Cl8A 1.740(13) .
C33B D33B 1.0000(10) .
C33B Cl7B 1.724(11) .
C33B Cl8B 1.738(11) .
C33B Cl9B 1.743(11) .
C33C D33C 1.0000(11) .
C33C Cl7C 1.734(14) .
C33C Cl9C 1.741(13) .
C33C Cl8C 1.744(14) .
C34 D34 1.0000(10) .
C34 Cl10 1.741(5) .
C34 Cl11 1.748(4) .
C34 Cl12 1.752(5) .
C35 D35 1.0000(11) .
C35 Cl13 1.738(6) .
C35 Cl14 1.741(5) .
C35 Cl15 1.752(6) .
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_4
C21 Sn1 S1 C1 -77.56(17) .
C22 Sn1 S1 C1 75.99(18) .
S2 Sn1 S1 C1 179.21(13) .
S3 Sn1 S1 C1 -1.09(13) .
C21 Sn1 S2 C6 79.33(17) .
C22 Sn1 S2 C6 -73.80(17) .
S1 Sn1 S2 C6 -177.18(13) .
S3 Sn1 S2 C6 -177.71(13) .
C21 Sn1 S3 C1 110.19(17) .
C22 Sn1 S3 C1 -107.59(18) .
S1 Sn1 S3 C1 1.12(13) .
S2 Sn1 S3 C1 1.69(15) .
C2 N1 C1 S3 176.8(3) .
C7 N1 C1 S3 -6.8(5) .
C2 N1 C1 S1 -2.7(5) .
C7 N1 C1 S1 173.7(3) .
Sn1 S3 C1 N1 178.8(3) .
Sn1 S3 C1 S1 -1.7(2) .
Sn1 S1 C1 N1 -178.5(3) .
Sn1 S1 C1 S3 1.9(2) .
C1 N1 C2 C3 87.6(5) .
C7 N1 C2 C3 -88.8(4) .
N1 C2 C3 C4 -178.2(3) .
C2 C3 C4 C5 -168.0(3) 3_666
C6 N2 C5 C4 -82.9(4) 3_666
C14 N2 C5 C4 93.6(4) 3_666
C5 N2 C6 S4 -177.6(3) .
C14 N2 C6 S4 5.8(5) .
C5 N2 C6 S2 2.3(5) .
C14 N2 C6 S2 -174.3(3) .
Sn1 S2 C6 N2 175.3(3) .
Sn1 S2 C6 S4 -4.8(2) .
C1 N1 C7 C8 83.7(5) .
C2 N1 C7 C8 -99.8(4) .
C1 N1 C7 C12 -156.3(4) .
C2 N1 C7 C12 20.2(5) .
N1 C7 C8 C9 60.4(5) .
C12 C7 C8 C9 -67.4(5) .
N1 C7 C8 C13 167.6(3) .
C12 C7 C8 C13 39.8(4) .
C7 C8 C9 C10 71.2(5) .
C13 C8 C9 C10 -33.3(5) .
C8 C9 C10 C11 -1.2(5) .
C9 C10 C11 C13 35.6(4) .
C9 C10 C11 C12 -69.3(5) .
C10 C11 C12 C7 72.4(4) .
C13 C11 C12 C7 -34.3(5) .
N1 C7 C12 C11 -129.3(4) .
C8 C7 C12 C11 -3.7(4) .
C10 C11 C13 C8 -53.7(4) .
C12 C11 C13 C8 57.9(4) .
C7 C8 C13 C11 -60.3(4) .
C9 C8 C13 C11 53.1(4) .
C6 N2 C14 C15 -87.0(4) .
C5 N2 C14 C15 96.5(4) .
C6 N2 C14 C19 149.6(4) .
C5 N2 C14 C19 -27.0(5) .
N2 C14 C15 C16 -65.3(5) .
C19 C14 C15 C16 65.3(4) .
N2 C14 C15 C20 -171.1(3) .
C19 C14 C15 C20 -40.5(4) .
C14 C15 C16 C17 -69.8(4) .
C20 C15 C16 C17 34.8(4) .
C15 C16 C17 C18 0.6(5) .
C16 C17 C18 C19 71.2(4) .
C16 C17 C18 C20 -36.0(4) .
C17 C18 C19 C14 -74.5(4) .
C20 C18 C19 C14 31.7(4) .
N2 C14 C19 C18 135.1(4) .
C15 C14 C19 C18 5.6(4) .
C19 C18 C20 C15 -55.7(4) .
C17 C18 C20 C15 55.5(4) .
C14 C15 C20 C18 58.2(4) .
C16 C15 C20 C18 -55.0(4) .
