#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:36:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349324.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_4349324
loop_
_publ_author_name
'Torres-Huerta, Aaron'
'Cruz-Huerta, Jorge'
'Höpfl, Herbert'
'Hernández-Vázquez, Luis G'
'Escalante-García, Jaime'
'Jiménez-Sánchez, Arturo'
'Santillan, Rosa'
'Hernández-Ahuactzi, Irán F'
'Sánchez, Mario'
_publ_section_title
;
 Variation of the Molecular Conformation, Shape, and Cavity Size in
 Dinuclear Metalla-Macrocycles Containing Hetero-Ditopic
 Dithiocarbamate-Carboxylate Ligands from a Homologous Series of
 N-Substituted Amino Acids.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12451
_journal_page_last               12469
_journal_paper_doi               10.1021/acs.inorgchem.6b02387
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C44 H70 N2 O4 S4 Sn2'
_chemical_formula_sum            'C44 H70 N2 O4 S4 Sn2'
_chemical_formula_weight         1056.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.675(2)
_cell_angle_beta                 90.719(2)
_cell_angle_gamma                107.1020(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1984(9)
_cell_length_b                   14.2488(13)
_cell_length_c                   17.5947(16)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.18
_cell_volume                     2403.7(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+4.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                8210
_reflns_number_total             8443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02387_si_003.cif
_cod_data_source_block           jen1drem
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349324
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.612579(19) 0.795100(14) 0.453549(11) 0.01569(6) Uani 1 1 d .
S1 S 0.54343(7) 0.84754(5) 0.58432(4) 0.01789(15) Uani 1 1 d .
S2 S 0.42061(8) 0.64039(5) 0.50196(4) 0.01914(15) Uani 1 1 d .
N1 N 0.3709(2) 0.70610(17) 0.64694(13) 0.0138(5) Uani 1 1 d .
O1 O 0.7495(2) 0.94434(15) 0.47688(11) 0.0189(4) Uani 1 1 d .
O2 O 0.7990(2) 0.89820(14) 0.35711(11) 0.0185(4) Uani 1 1 d .
C1 C 0.4360(3) 0.7269(2) 0.58432(16) 0.0156(6) Uani 1 1 d .
C2 C 0.3660(3) 0.7818(2) 0.71348(16) 0.0145(6) Uani 1 1 d .
H2A H 0.4441 0.8427 0.7136 0.017 Uiso 1 1 calc R
H2B H 0.3764 0.7565 0.7616 0.017 Uiso 1 1 calc R
C3 C 0.2325(3) 0.8086(2) 0.71257(16) 0.0153(6) Uani 1 1 d .
H3A H 0.2293 0.8530 0.7618 0.018 Uiso 1 1 calc R
H3B H 0.1543 0.7470 0.7091 0.018 Uiso 1 1 calc R
C4 C 0.2166(3) 0.8604(2) 0.64548(16) 0.0167(6) Uani 1 1 d .
H4A H 0.2954 0.9216 0.6488 0.020 Uiso 1 1 calc R
H4B H 0.2194 0.8157 0.5963 0.020 Uiso 1 1 calc R
C5 C 0.0837(3) 0.8883(2) 0.64414(17) 0.0169(6) Uani 1 1 d .
H5A H 0.0809 0.9338 0.6928 0.020 Uiso 1 1 calc R
H5B H 0.0045 0.8273 0.6409 0.020 Uiso 1 1 calc R
C6 C 0.0716(3) 0.9392(2) 0.57544(17) 0.0180(6) Uani 1 1 d .
H6A H 0.0811 0.8957 0.5270 0.022 Uiso 1 1 calc R
H6B H -0.0205 0.9488 0.5725 0.022 Uiso 1 1 calc R
C7 C 0.8196(3) 0.9610(2) 0.41711(16) 0.0160(6) Uani 1 1 d .
C8 C 0.2981(3) 0.6022(2) 0.65552(17) 0.0164(6) Uani 1 1 d .
H8A H 0.2718 0.5596 0.6038 0.020 Uiso 1 1 calc R
H8B H 0.2130 0.6006 0.6825 0.020 Uiso 1 1 calc R
C9 C 0.3895(3) 0.5625(2) 0.70096(17) 0.0164(6) Uani 1 1 d .
C10 C 0.3819(3) 0.5684(2) 0.78045(17) 0.0192(6) Uani 1 1 d .
H10 H 0.3155 0.5948 0.8059 0.023 Uiso 1 1 calc R
C11 C 0.4702(3) 0.5362(2) 0.82300(19) 0.0249(7) Uani 1 1 d .
H11 H 0.4650 0.5416 0.8774 0.030 Uiso 1 1 calc R
C12 C 0.5657(3) 0.4964(2) 0.7863(2) 0.0280(7) Uani 1 1 d .
H12 H 0.6271 0.4750 0.8154 0.034 Uiso 1 1 calc R
C13 C 0.5715(3) 0.4877(3) 0.7072(2) 0.0310(8) Uani 1 1 d .
H13 H 0.6353 0.4584 0.6817 0.037 Uiso 1 1 calc R
C14 C 0.4852(3) 0.5213(2) 0.66451(19) 0.0245(7) Uani 1 1 d .
H14 H 0.4914 0.5162 0.6102 0.029 Uiso 1 1 calc R
C15 C 0.7663(3) 0.7206(2) 0.45072(17) 0.0191(6) Uani 1 1 d .
H15A H 0.7459 0.6679 0.4040 0.023 Uiso 1 1 calc R
H15B H 0.8559 0.7694 0.4449 0.023 Uiso 1 1 calc R
C16 C 0.7822(3) 0.6731(2) 0.51975(17) 0.0223(6) Uani 1 1 d .
H16A H 0.6991 0.6162 0.5211 0.027 Uiso 1 1 calc R
H16B H 0.7899 0.7225 0.5677 0.027 Uiso 1 1 calc R
C17 C 0.9086(3) 0.6362(2) 0.51703(18) 0.0237(7) Uani 1 1 d .
H17A H 0.9039 0.5907 0.4672 0.028 Uiso 1 1 calc R
H17B H 0.9920 0.6940 0.5192 0.028 Uiso 1 1 calc R
C18 C 0.9212(4) 0.5818(3) 0.5827(2) 0.0341(8) Uani 1 1 d .
H18A H 0.9253 0.6262 0.6323 0.051 Uiso 1 1 calc R
H18B H 1.0053 0.5617 0.5790 0.051 Uiso 1 1 calc R
H18C H 0.8413 0.5224 0.5793 0.051 Uiso 1 1 calc R
C19 C 0.4785(3) 0.8100(2) 0.36557(17) 0.0241(7) Uani 1 1 d .
H19A H 0.5325 0.8605 0.3365 0.029 Uiso 1 1 calc R
H19B H 0.4472 0.7456 0.3291 0.029 Uiso 1 1 calc R
C20 C 0.3521(3) 0.8394(2) 0.39130(17) 0.0226(6) Uani 1 1 d .
H20A H 0.3802 0.8991 0.4327 0.027 Uiso 1 1 calc R
H20B H 0.2889 0.7844 0.4127 0.027 Uiso 1 1 calc R
C21 C 0.2771(3) 0.8620(2) 0.32430(17) 0.0221(6) Uani 1 1 d .
H21A H 0.2465 0.8013 0.2839 0.026 Uiso 1 1 calc R
H21B H 0.3423 0.9146 0.3015 0.026 Uiso 1 1 calc R
C22 C 0.1525(3) 0.8962(2) 0.3477(2) 0.0277(7) Uani 1 1 d .
H22A H 0.0880 0.8449 0.3711 0.042 Uiso 1 1 calc R
H22B H 0.1071 0.9068 0.3019 0.042 Uiso 1 1 calc R
H22C H 0.1826 0.9587 0.3853 0.042 Uiso 1 1 calc R
Sn31 Sn 0.992029(19) 0.688482(14) -0.084444(11) 0.01521(6) Uani 1 1 d .
S31 S 0.83187(7) 0.64101(5) 0.01724(4) 0.01750(15) Uani 1 1 d .
S32 S 1.00997(7) 0.84942(5) 0.03102(4) 0.01933(15) Uani 1 1 d .
N31 N 0.8237(2) 0.78804(17) 0.13110(13) 0.0150(5) Uani 1 1 d .
O31 O 0.8937(2) 0.53651(15) -0.14024(11) 0.0185(4) Uani 1 1 d .
O32 O 1.0547(2) 0.59260(14) -0.21882(12) 0.0188(4) Uani 1 1 d .
C31 C 0.8834(3) 0.7637(2) 0.06742(16) 0.0160(6) Uani 1 1 d .
C32 C 0.7274(3) 0.7131(2) 0.16868(16) 0.0166(6) Uani 1 1 d .
H32A H 0.6882 0.6511 0.1304 0.020 Uiso 1 1 calc R
H32B H 0.6508 0.7385 0.1871 0.020 Uiso 1 1 calc R
C33 C 0.7981(3) 0.6896(2) 0.23659(16) 0.0168(6) Uani 1 1 d .
H33A H 0.7287 0.6424 0.2619 0.020 Uiso 1 1 calc R
H33B H 0.8365 0.7518 0.2748 0.020 Uiso 1 1 calc R
C34 C 0.9132(3) 0.6445(2) 0.21360(16) 0.0181(6) Uani 1 1 d .
H34A H 0.9844 0.6927 0.1901 0.022 Uiso 1 1 calc R
H34B H 0.8756 0.5836 0.1740 0.022 Uiso 1 1 calc R
C35 C 0.9797(3) 0.6179(2) 0.28174(17) 0.0183(6) Uani 1 1 d .
H35A H 0.9091 0.5688 0.3049 0.022 Uiso 1 1 calc R
H35B H 1.0168 0.6785 0.3216 0.022 Uiso 1 1 calc R
C36 C 1.0957(3) 0.5742(2) 0.25725(17) 0.0194(6) Uani 1 1 d .
H36A H 1.1635 0.6216 0.2313 0.023 Uiso 1 1 calc R
H36B H 1.1432 0.5654 0.3038 0.023 Uiso 1 1 calc R
C37 C 0.9568(3) 0.5255(2) -0.20301(16) 0.0159(6) Uani 1 1 d .
C38 C 0.8554(3) 0.8927(2) 0.17233(16) 0.0163(6) Uani 1 1 d .
H38A H 0.9494 0.9308 0.1618 0.020 Uiso 1 1 calc R
H38B H 0.8530 0.8936 0.2287 0.020 Uiso 1 1 calc R
C39 C 0.7542(3) 0.9420(2) 0.14739(16) 0.0159(6) Uani 1 1 d .
C40 C 0.6325(3) 0.9348(2) 0.18446(17) 0.0207(6) Uani 1 1 d .
H40 H 0.6144 0.8993 0.2262 0.025 Uiso 1 1 calc R
C41 C 0.5377(3) 0.9784(2) 0.16150(18) 0.0255(7) Uani 1 1 d .
H41 H 0.4547 0.9720 0.1869 0.031 Uiso 1 1 calc R
C42 C 0.5638(3) 1.0314(2) 0.10143(18) 0.0242(7) Uani 1 1 d .
H42 H 0.4992 1.0616 0.0855 0.029 Uiso 1 1 calc R
C43 C 0.6849(3) 1.0399(2) 0.06470(18) 0.0240(7) Uani 1 1 d .
H43 H 0.7035 1.0768 0.0238 0.029 Uiso 1 1 calc R
C44 C 0.7787(3) 0.9954(2) 0.08699(17) 0.0202(6) Uani 1 1 d .
H44 H 0.8610 1.0014 0.0609 0.024 Uiso 1 1 calc R
C45 C 0.9059(3) 0.7570(2) -0.16316(17) 0.0204(6) Uani 1 1 d .
H45A H 0.9724 0.8221 -0.1673 0.024 Uiso 1 1 calc R
H45B H 0.8901 0.7142 -0.2150 0.024 Uiso 1 1 calc R
C46 C 0.7709(3) 0.7731(2) -0.13774(19) 0.0245(7) Uani 1 1 d .
H46A H 0.7895 0.8230 -0.0893 0.029 Uiso 1 1 calc R
H46B H 0.7097 0.7096 -0.1263 0.029 Uiso 1 1 calc R
C47 C 0.6963(3) 0.8086(2) -0.1975(2) 0.0277(7) Uani 1 1 d .
H47A H 0.6805 0.7599 -0.2465 0.033 Uiso 1 1 calc R
H47B H 0.6053 0.8098 -0.1793 0.033 Uiso 1 1 calc R
C48 C 0.7733(3) 0.9113(3) -0.2135(2) 0.0309(8) Uani 1 1 d .
H48A H 0.7872 0.9605 -0.1656 0.046 Uiso 1 1 calc R
H48B H 0.7198 0.9292 -0.2523 0.046 Uiso 1 1 calc R
H48C H 0.8628 0.9105 -0.2328 0.046 Uiso 1 1 calc R
C49 C 1.1878(3) 0.6749(2) -0.05382(17) 0.0197(6) Uani 1 1 d .
H49A H 1.1872 0.6057 -0.0743 0.024 Uiso 1 1 calc R
H49B H 1.2578 0.7195 -0.0807 0.024 Uiso 1 1 calc R
C50 C 1.2348(3) 0.6982(3) 0.03137(18) 0.0277(7) Uani 1 1 d .
H50A H 1.1627 0.6580 0.0599 0.033 Uiso 1 1 calc R
H50B H 1.2464 0.7695 0.0515 0.033 Uiso 1 1 calc R
C51 C 1.3701(3) 0.6764(3) 0.0464(2) 0.0310(8) Uani 1 1 d .
H51A H 1.3922 0.6893 0.1029 0.037 Uiso 1 1 calc R
H51B H 1.3577 0.6048 0.0270 0.037 Uiso 1 1 calc R
C52 C 1.4900(3) 0.7381(3) 0.0088(2) 0.0316(8) Uani 1 1 d .
H52A H 1.4711 0.7233 -0.0473 0.047 Uiso 1 1 calc R
H52B H 1.5735 0.7217 0.0218 0.047 Uiso 1 1 calc R
H52C H 1.5032 0.8091 0.0278 0.047 Uiso 1 1 calc R
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'
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'
Sn Sn -0.6537 1.4246 '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'
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
C19 Sn1 C15 132.35(12) . .
C19 Sn1 O1 99.51(11) . .
C15 Sn1 O1 96.89(10) . .
C19 Sn1 S1 111.78(8) . .
C15 Sn1 S1 114.72(8) . .
O1 Sn1 S1 81.62(5) . .
C19 Sn1 S2 94.90(9) . .
C15 Sn1 S2 92.47(8) . .
O1 Sn1 S2 150.05(5) . .
S1 Sn1 S2 68.65(2) . .
C1 S1 Sn1 90.92(9) . .
C1 S2 Sn1 82.87(10) . .
C1 N1 C2 123.8(2) . .
C1 N1 C8 121.9(2) . .
C2 N1 C8 114.3(2) . .
C7 O1 Sn1 108.94(17) . .
N1 C1 S2 123.1(2) . .
N1 C1 S1 119.5(2) . .
S2 C1 S1 117.43(16) . .
N1 C2 C3 112.4(2) . .
C2 C3 C4 112.7(2) . .
C5 C4 C3 113.3(2) . .
C4 C5 C6 111.4(2) . .
C7 C6 C5 111.3(2) 2_676 .
O2 C7 O1 121.8(3) . .
O2 C7 C6 121.6(2) . 2_676
O1 C7 C6 116.6(2) . 2_676
N1 C8 C9 110.1(2) . .
C14 C9 C10 118.7(3) . .
C14 C9 C8 120.6(3) . .
C10 C9 C8 120.6(3) . .
C11 C10 C9 120.8(3) . .
C12 C11 C10 120.0(3) . .
C11 C12 C13 119.6(3) . .
C12 C13 C14 120.7(3) . .
C13 C14 C9 120.1(3) . .
C16 C15 Sn1 116.88(19) . .
C15 C16 C17 112.1(2) . .
C18 C17 C16 113.1(3) . .
C20 C19 Sn1 117.1(2) . .
C19 C20 C21 111.4(2) . .
C20 C21 C22 113.6(3) . .
C49 Sn31 C45 138.28(11) . .
C49 Sn31 O31 98.79(10) . .
C45 Sn31 O31 96.44(10) . .
C49 Sn31 S31 109.62(8) . .
C45 Sn31 S31 110.64(8) . .
O31 Sn31 S31 83.04(5) . .
C49 Sn31 S32 95.00(8) . .
C45 Sn31 S32 89.72(8) . .
O31 Sn31 S32 151.23(5) . .
S31 Sn31 S32 68.54(2) . .
C31 S31 Sn31 90.86(10) . .
C31 S32 Sn31 82.70(10) . .
C31 N31 C32 122.7(2) . .
C31 N31 C38 122.1(2) . .
C32 N31 C38 115.1(2) . .
C37 O31 Sn31 104.73(17) . .
N31 C31 S32 122.2(2) . .
N31 C31 S31 120.0(2) . .
S32 C31 S31 117.84(16) . .
N31 C32 C33 111.7(2) . .
C32 C33 C34 113.4(2) . .
C33 C34 C35 112.9(2) . .
C34 C35 C36 111.8(2) . .
C37 C36 C35 112.0(2) 2_765 .
O32 C37 O31 122.1(3) . .
O32 C37 C36 121.0(2) . 2_765
O31 C37 C36 116.9(2) . 2_765
N31 C38 C39 111.4(2) . .
C44 C39 C40 118.2(3) . .
C44 C39 C38 121.3(3) . .
C40 C39 C38 120.5(3) . .
C41 C40 C39 121.1(3) . .
C40 C41 C42 119.9(3) . .
C43 C42 C41 119.5(3) . .
C44 C43 C42 120.6(3) . .
C43 C44 C39 120.7(3) . .
C46 C45 Sn31 112.2(2) . .
C45 C46 C47 113.9(3) . .
C48 C47 C46 113.9(3) . .
C50 C49 Sn31 117.8(2) . .
C49 C50 C51 112.8(3) . .
C52 C51 C50 113.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C19 2.130(3) .
Sn1 C15 2.133(3) .
Sn1 O1 2.142(2) .
Sn1 S1 2.4743(7) .
Sn1 S2 2.7482(8) .
S1 C1 1.746(3) .
S2 C1 1.710(3) .
N1 C1 1.324(4) .
N1 C2 1.465(3) .
N1 C8 1.482(3) .
O1 C7 1.295(3) .
O2 C7 1.235(3) .
C2 C3 1.518(4) .
C3 C4 1.524(4) .
C4 C5 1.521(4) .
C5 C6 1.532(4) .
C6 C7 1.509(4) 2_676
C7 C6 1.509(4) 2_676
C8 C9 1.508(4) .
C9 C14 1.390(4) .
C9 C10 1.391(4) .
C10 C11 1.387(4) .
C11 C12 1.380(5) .
C12 C13 1.381(5) .
C13 C14 1.386(5) .
C15 C16 1.515(4) .
C16 C17 1.527(4) .
C17 C18 1.520(4) .
C19 C20 1.520(4) .
C20 C21 1.526(4) .
C21 C22 1.527(4) .
Sn31 C49 2.133(3) .
Sn31 C45 2.137(3) .
Sn31 O31 2.154(2) .
Sn31 S31 2.4813(7) .
Sn31 S32 2.7563(8) .
S31 C31 1.743(3) .
S32 C31 1.711(3) .
N31 C31 1.326(4) .
N31 C32 1.476(3) .
N31 C38 1.483(3) .
O31 C37 1.295(3) .
O32 C37 1.234(3) .
C32 C33 1.521(4) .
C33 C34 1.524(4) .
C34 C35 1.525(4) .
C35 C36 1.526(4) .
C36 C37 1.516(4) 2_765
C37 C36 1.516(4) 2_765
C38 C39 1.507(4) .
C39 C44 1.393(4) .
C39 C40 1.394(4) .
C40 C41 1.382(4) .
C41 C42 1.384(5) .
C42 C43 1.383(4) .
C43 C44 1.380(4) .
C45 C46 1.522(4) .
C46 C47 1.526(4) .
C47 C48 1.518(5) .
C49 C50 1.519(4) .
C50 C51 1.529(4) .
C51 C52 1.513(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C19 Sn1 S1 C1 88.92(13) .
C15 Sn1 S1 C1 -80.37(13) .
O1 Sn1 S1 C1 -174.13(11) .
S2 Sn1 S1 C1 2.21(9) .
C19 Sn1 S2 C1 -113.77(13) .
C15 Sn1 S2 C1 113.35(12) .
O1 Sn1 S2 C1 4.97(15) .
S1 Sn1 S2 C1 -2.28(10) .
C19 Sn1 O1 C7 -67.25(19) .
C15 Sn1 O1 C7 67.84(19) .
S1 Sn1 O1 C7 -178.08(17) .
S2 Sn1 O1 C7 175.09(13) .
C2 N1 C1 S2 -170.4(2) .
C8 N1 C1 S2 10.6(4) .
C2 N1 C1 S1 9.8(4) .
C8 N1 C1 S1 -169.2(2) .
Sn1 S2 C1 N1 -176.4(2) .
Sn1 S2 C1 S1 3.39(14) .
Sn1 S1 C1 N1 176.1(2) .
Sn1 S1 C1 S2 -3.74(16) .
C1 N1 C2 C3 99.3(3) .
C8 N1 C2 C3 -81.6(3) .
N1 C2 C3 C4 -66.0(3) .
C2 C3 C4 C5 -179.6(2) .
C3 C4 C5 C6 -179.5(2) .
C4 C5 C6 C7 -66.0(3) 2_676
Sn1 O1 C7 O2 3.3(3) .
Sn1 O1 C7 C6 -176.35(18) 2_676
C1 N1 C8 C9 96.4(3) .
C2 N1 C8 C9 -82.7(3) .
N1 C8 C9 C14 -84.1(3) .
N1 C8 C9 C10 94.3(3) .
C14 C9 C10 C11 1.6(4) .
C8 C9 C10 C11 -177.0(3) .
C9 C10 C11 C12 -1.0(4) .
C10 C11 C12 C13 -0.8(5) .
C11 C12 C13 C14 1.9(5) .
C12 C13 C14 C9 -1.3(5) .
C10 C9 C14 C13 -0.4(4) .
C8 C9 C14 C13 178.1(3) .
C19 Sn1 C15 C16 -144.8(2) .
O1 Sn1 C15 C16 105.6(2) .
S1 Sn1 C15 C16 21.7(2) .
S2 Sn1 C15 C16 -45.9(2) .
Sn1 C15 C16 C17 -171.3(2) .
C15 C16 C17 C18 -176.0(3) .
C15 Sn1 C19 C20 160.8(2) .
O1 Sn1 C19 C20 -90.7(2) .
S1 Sn1 C19 C20 -6.0(3) .
S2 Sn1 C19 C20 62.9(2) .
Sn1 C19 C20 C21 171.7(2) .
C19 C20 C21 C22 -177.6(3) .
C49 Sn31 S31 C31 89.12(13) .
C45 Sn31 S31 C31 -79.71(13) .
O31 Sn31 S31 C31 -174.00(11) .
S32 Sn31 S31 C31 1.44(9) .
C49 Sn31 S32 C31 -110.61(13) .
C45 Sn31 S32 C31 110.89(13) .
O31 Sn31 S32 C31 7.96(15) .
S31 Sn31 S32 C31 -1.48(10) .
C49 Sn31 O31 C37 -68.76(18) .
C45 Sn31 O31 C37 72.28(18) .
S31 Sn31 O31 C37 -177.62(17) .
S32 Sn31 O31 C37 173.53(13) .
C32 N31 C31 S32 -172.0(2) .
C38 N31 C31 S32 4.4(4) .
C32 N31 C31 S31 8.8(4) .
C38 N31 C31 S31 -174.9(2) .
Sn31 S32 C31 N31 -177.0(2) .
Sn31 S32 C31 S31 2.22(14) .
Sn31 S31 C31 N31 176.8(2) .
Sn31 S31 C31 S32 -2.45(16) .
C31 N31 C32 C33 98.7(3) .
C38 N31 C32 C33 -77.9(3) .
N31 C32 C33 C34 -62.1(3) .
C32 C33 C34 C35 -178.0(2) .
C33 C34 C35 C36 -179.3(2) .
C34 C35 C36 C37 -65.5(3) 2_765
Sn31 O31 C37 O32 2.7(3) .
Sn31 O31 C37 C36 -176.92(19) 2_765
C31 N31 C38 C39 94.7(3) .
C32 N31 C38 C39 -88.7(3) .
N31 C38 C39 C44 -91.7(3) .
N31 C38 C39 C40 88.2(3) .
C44 C39 C40 C41 0.8(4) .
C38 C39 C40 C41 -179.1(3) .
C39 C40 C41 C42 -0.9(5) .
C40 C41 C42 C43 0.2(5) .
C41 C42 C43 C44 0.6(5) .
C42 C43 C44 C39 -0.7(5) .
C40 C39 C44 C43 0.0(4) .
C38 C39 C44 C43 179.8(3) .
C49 Sn31 C45 C46 -158.3(2) .
O31 Sn31 C45 C46 90.7(2) .
S31 Sn31 C45 C46 5.7(2) .
S32 Sn31 C45 C46 -61.1(2) .
Sn31 C45 C46 C47 -172.1(2) .
C45 C46 C47 C48 -64.9(4) .
C45 Sn31 C49 C50 130.4(2) .
O31 Sn31 C49 C50 -119.5(2) .
S31 Sn31 C49 C50 -33.8(3) .
S32 Sn31 C49 C50 35.2(2) .
Sn31 C49 C50 C51 174.6(2) .
C49 C50 C51 C52 61.8(4) .
