#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004757.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_7004757
loop_
_publ_author_name
'Reyes-Martínez, Reyna'
'García, Patricia García y'
'López-Cardoso, Marcela'
'Höpfl, Herbert'
'Tlahuext, Hugo'
_publ_section_title
;
 Self-assembly of diphenyltin(iv) and tris-dithiocarbamate ligands to
 racemic trinuclear cavitands and capsules
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6624
_journal_page_last               6627
_journal_paper_doi               10.1039/b811768n
_journal_year                    2008
_chemical_formula_moiety         'C48 H51 Cl3 N4 S6 Sn3'
_chemical_formula_sum            'C48 H51 Cl3 N4 S6 Sn3'
_chemical_formula_weight         1338.71
_chemical_melting_point          457.5
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_audit_update_record
;
2008-06-10 # Formatted by publCIF
;
_cell_angle_alpha                115.0290(10)
_cell_angle_beta                 103.7920(10)
_cell_angle_gamma                90.0190(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0012(6)
_cell_length_b                   17.2313(10)
_cell_length_c                   18.2621(10)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.30
_cell_volume                     2751.0(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.4731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0931
_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)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                7263
_reflns_number_total             9651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811768n.txt
_cod_data_source_block           marczehm
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004757
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2920(9) 0.2545(6) 0.1534(7) 0.049(3) Uani 1 1 d . . .
H1A H -0.3385 0.3022 0.1842 0.058 Uiso 1 1 calc R . .
H1B H -0.3599 0.2039 0.1223 0.058 Uiso 1 1 calc R . .
C2 C -0.2378(10) 0.2753(6) 0.0923(6) 0.050(3) Uani 1 1 d . . .
H2A H -0.3151 0.2823 0.0528 0.060 Uiso 1 1 calc R . .
H2B H -0.1778 0.3295 0.1227 0.060 Uiso 1 1 calc R . .
C3 C -0.0250(10) 0.2166(6) 0.0671(6) 0.045(2) Uani 1 1 d . . .
C4 C -0.2288(10) 0.1760(6) 0.2385(6) 0.044(2) Uani 1 1 d . . .
H4A H -0.3213 0.1848 0.2459 0.053 Uiso 1 1 calc R . .
H4B H -0.1673 0.1835 0.2915 0.053 Uiso 1 1 calc R . .
C5 C -0.2293(10) 0.0854(6) 0.1718(6) 0.048(3) Uani 1 1 d . . .
H5A H -0.3018 0.0754 0.1218 0.058 Uiso 1 1 calc R . .
H5B H -0.1413 0.0807 0.1575 0.058 Uiso 1 1 calc R . .
C6 C -0.1478(10) -0.0161(6) 0.2273(6) 0.044(2) Uani 1 1 d . . .
C7 C -0.1175(10) 0.3185(6) 0.2851(6) 0.052(3) Uani 1 1 d . . .
H7A H -0.1686 0.3333 0.3273 0.062 Uiso 1 1 calc R . .
H7B H -0.1172 0.3649 0.2684 0.062 Uiso 1 1 calc R . .
C8 C 0.0327(10) 0.3058(6) 0.3212(6) 0.047(2) Uani 1 1 d . . .
H8A H 0.0319 0.2538 0.3293 0.057 Uiso 1 1 calc R . .
H8B H 0.0861 0.2985 0.2812 0.057 Uiso 1 1 calc R . .
C9 C 0.0886(10) 0.3839(6) 0.4709(7) 0.053(3) Uani 1 1 d . . .
C10 C -0.2420(11) 0.1273(7) -0.0175(7) 0.069(3) Uani 1 1 d . . .
H10A H -0.2232 0.1155 -0.0702 0.104 Uiso 1 1 calc R . .
H10B H -0.3392 0.1316 -0.0225 0.104 Uiso 1 1 calc R . .
H10C H -0.2159 0.0815 -0.0023 0.104 Uiso 1 1 calc R . .
C11 C -0.3938(11) -0.0048(7) 0.1935(7) 0.065(3) Uani 1 1 d . . .
H11A H -0.4181 -0.0654 0.1583 0.098 Uiso 1 1 calc R . .
H11B H -0.4542 0.0269 0.1700 0.098 Uiso 1 1 calc R . .
H11C H -0.4032 0.0082 0.2484 0.098 Uiso 1 1 calc R . .
C12 C 0.1774(12) 0.4471(8) 0.3963(7) 0.075(4) Uani 1 1 d . . .
H12A H 0.1571 0.5021 0.4335 0.113 Uiso 1 1 calc R . .
H12B H 0.1518 0.4415 0.3400 0.113 Uiso 1 1 calc R . .
H12C H 0.2747 0.4429 0.4124 0.113 Uiso 1 1 calc R . .
C13 C 0.3603(9) 0.2858(6) 0.0488(6) 0.040(2) Uani 1 1 d . . .
C14 C 0.3863(13) 0.3758(9) 0.0902(8) 0.077(4) Uani 1 1 d . . .
H14 H 0.3749 0.4054 0.1439 0.092 Uiso 1 1 calc R . .
C15 C 0.4286(18) 0.4199(10) 0.0509(11) 0.114(6) Uani 1 1 d . . .
H15 H 0.4512 0.4794 0.0788 0.137 Uiso 1 1 calc R . .
C16 C 0.4370(16) 0.3760(13) -0.0284(11) 0.110(6) Uani 1 1 d . . .
H16 H 0.4604 0.4064 -0.0561 0.132 Uiso 1 1 calc R . .
C17 C 0.4127(15) 0.2908(12) -0.0682(9) 0.094(5) Uani 1 1 d . . .
H17 H 0.4219 0.2620 -0.1225 0.113 Uiso 1 1 calc R . .
C18 C 0.3748(11) 0.2459(8) -0.0298(7) 0.065(3) Uani 1 1 d . . .
H18 H 0.3582 0.1861 -0.0582 0.078 Uiso 1 1 calc R . .
C19 C 0.3702(10) 0.2414(7) 0.2313(6) 0.048(3) Uani 1 1 d . . .
C20 C 0.3491(12) 0.1810(8) 0.2594(8) 0.066(3) Uani 1 1 d . . .
H20 H 0.2962 0.1287 0.2223 0.079 Uiso 1 1 calc R . .
C21 C 0.4046(18) 0.1968(11) 0.3407(10) 0.105(5) Uani 1 1 d . . .
H21 H 0.3889 0.1556 0.3589 0.127 Uiso 1 1 calc R . .
C22 C 0.4832(18) 0.2729(13) 0.3952(10) 0.106(5) Uani 1 1 d . . .
H22 H 0.5210 0.2839 0.4508 0.127 Uiso 1 1 calc R . .
C23 C 0.5063(15) 0.3328(10) 0.3684(9) 0.092(4) Uani 1 1 d . . .
H23 H 0.5623 0.3841 0.4055 0.110 Uiso 1 1 calc R . .
C24 C 0.4477(12) 0.3187(8) 0.2871(7) 0.069(3) Uani 1 1 d . . .
H24 H 0.4605 0.3612 0.2699 0.083 Uiso 1 1 calc R . .
C25 C 0.0957(13) -0.2203(7) 0.1708(7) 0.061(3) Uani 1 1 d . . .
C26 C 0.2099(16) -0.2485(11) 0.1423(11) 0.106(5) Uani 1 1 d . . .
H26 H 0.2939 -0.2133 0.1676 0.127 Uiso 1 1 calc R . .
C27 C 0.201(2) -0.3302(13) 0.0752(12) 0.118(6) Uani 1 1 d . . .
H27 H 0.2794 -0.3483 0.0561 0.141 Uiso 1 1 calc R . .
C28 C 0.087(2) -0.3798(11) 0.0400(10) 0.112(6) Uani 1 1 d . . .
H28 H 0.0834 -0.4339 -0.0036 0.134 Uiso 1 1 calc R . .
C29 C -0.0286(19) -0.3560(12) 0.0644(13) 0.137(8) Uani 1 1 d . . .
H29 H -0.1114 -0.3924 0.0379 0.164 Uiso 1 1 calc R . .
C30 C -0.0214(15) -0.2758(10) 0.1300(10) 0.114(6) Uani 1 1 d . . .
H30 H -0.1016 -0.2592 0.1470 0.137 Uiso 1 1 calc R . .
C31 C 0.1483(12) -0.0944(8) 0.3959(7) 0.064(3) Uani 1 1 d . . .
C32 C 0.2769(18) -0.0902(12) 0.4388(11) 0.124(6) Uani 1 1 d . . .
H32 H 0.3479 -0.0842 0.4160 0.149 Uiso 1 1 calc R . .
C33 C 0.314(2) -0.0940(14) 0.5147(12) 0.146(8) Uani 1 1 d . . .
H33 H 0.4065 -0.0911 0.5413 0.175 Uiso 1 1 calc R . .
C34 C 0.215(2) -0.1020(10) 0.5501(10) 0.110(6) Uani 1 1 d . . .
H34 H 0.2385 -0.1050 0.6012 0.132 Uiso 1 1 calc R . .
C35 C 0.080(2) -0.1056(10) 0.5106(11) 0.112(6) Uani 1 1 d . . .
H35 H 0.0099 -0.1100 0.5343 0.135 Uiso 1 1 calc R . .
C36 C 0.0507(17) -0.1025(9) 0.4337(10) 0.097(5) Uani 1 1 d . . .
H36 H -0.0419 -0.1063 0.4062 0.117 Uiso 1 1 calc R . .
C37 C 0.2559(13) 0.2830(8) 0.6291(8) 0.070(3) Uani 1 1 d . . .
C38 C 0.2634(18) 0.2210(11) 0.5508(11) 0.128(7) Uani 1 1 d . . .
H38 H 0.2167 0.2263 0.5029 0.154 Uiso 1 1 calc R . .
C39 C 0.336(2) 0.1542(15) 0.5433(14) 0.176(10) Uani 1 1 d . . .
H39 H 0.3446 0.1135 0.4916 0.212 Uiso 1 1 calc R . .
C40 C 0.401(2) 0.1492(16) 0.6197(19) 0.160(10) Uani 1 1 d . . .
H40 H 0.4445 0.1008 0.6172 0.192 Uiso 1 1 calc R . .
C41 C 0.4007(19) 0.2093(14) 0.6919(13) 0.120(7) Uani 1 1 d . . .
H41 H 0.4520 0.2069 0.7405 0.145 Uiso 1 1 calc R . .
C42 C 0.3271(15) 0.2749(10) 0.6970(10) 0.095(5) Uani 1 1 d . . .
H42 H 0.3251 0.3165 0.7497 0.115 Uiso 1 1 calc R . .
C43 C -0.0535(15) 0.3936(7) 0.6840(8) 0.073(4) Uani 1 1 d . . .
C44 C -0.1719(19) 0.3415(10) 0.6332(9) 0.108(5) Uani 1 1 d . . .
H44 H -0.1733 0.3012 0.5794 0.130 Uiso 1 1 calc R . .
C45 C -0.2906(19) 0.3476(12) 0.6607(12) 0.138(7) Uani 1 1 d . . .
H45 H -0.3718 0.3124 0.6249 0.166 Uiso 1 1 calc R . .
C46 C -0.289(2) 0.4045(12) 0.7396(12) 0.123(6) Uani 1 1 d . . .
H46 H -0.3680 0.4091 0.7587 0.147 Uiso 1 1 calc R . .
C47 C -0.174(2) 0.4524(11) 0.7876(11) 0.109(6) Uani 1 1 d . . .
H47 H -0.1740 0.4905 0.8421 0.131 Uiso 1 1 calc R . .
C48 C -0.0526(19) 0.4511(9) 0.7641(9) 0.099(5) Uani 1 1 d . . .
H48 H 0.0267 0.4877 0.8009 0.119 Uiso 1 1 calc R . .
Cl1 Cl 0.3935(3) 0.08446(17) 0.04105(18) 0.0597(7) Uani 1 1 d . . .
Cl2 Cl 0.3352(3) -0.0405(2) 0.2837(3) 0.0877(11) Uani 1 1 d . . .
Cl3 Cl 0.2800(4) 0.4957(2) 0.7674(2) 0.1062(13) Uani 1 1 d . . .
N1 N -0.1822(8) 0.2385(5) 0.2132(5) 0.0437(19) Uani 1 1 d . . .
N2 N -0.1621(7) 0.2090(5) 0.0473(5) 0.044(2) Uani 1 1 d . . .
N3 N -0.2516(8) 0.0194(5) 0.1991(5) 0.046(2) Uani 1 1 d . . .
N4 N 0.0994(8) 0.3789(6) 0.4007(6) 0.051(2) Uani 1 1 d . . .
S1 S 0.0616(3) 0.12730(17) 0.02418(18) 0.0577(8) Uani 1 1 d . . .
S2 S 0.0768(2) 0.31244(16) 0.13604(16) 0.0471(6) Uani 1 1 d . . .
S3 S 0.0233(3) 0.01925(19) 0.2395(2) 0.0615(8) Uani 1 1 d . . .
S4 S -0.1701(3) -0.09777(18) 0.25466(19) 0.0595(8) Uani 1 1 d . . .
S5 S 0.1822(3) 0.46629(18) 0.56583(18) 0.0665(8) Uani 1 1 d . . .
S6 S -0.0117(3) 0.30699(19) 0.47769(18) 0.0656(8) Uani 1 1 d . . .
Sn1 Sn 0.28308(6) 0.21604(4) 0.10397(4) 0.0407(2) Uani 1 1 d . . .
Sn2 Sn 0.10320(7) -0.09986(5) 0.27403(5) 0.0555(2) Uani 1 1 d . . .
Sn3 Sn 0.12827(9) 0.38319(5) 0.63961(5) 0.0645(3) 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'
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
_geom_angle_publ_flag
N1 C1 C2 112.9(7) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 112.0(8) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 S2 123.0(7) . . ?
N2 C3 S1 120.3(7) . . ?
S2 C3 S1 116.7(6) . . ?
N1 C4 C5 109.4(7) . . ?
N1 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C4 112.5(8) . . ?
N3 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N3 C6 S4 123.0(7) . . ?
N3 C6 S3 120.8(7) . . ?
S4 C6 S3 116.1(6) . . ?
N1 C7 C8 108.2(7) . . ?
N1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.1 . . ?
N1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 C7 111.9(7) . . ?
N4 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 S6 122.2(8) . . ?
N4 C9 S5 121.7(9) . . ?
S6 C9 S5 116.0(7) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.1(10) . . ?
C18 C13 Sn1 121.1(8) . . ?
C14 C13 Sn1 120.6(8) . . ?
C15 C14 C13 119.4(13) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119.2(15) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.8(14) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.9(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.5(13) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 118.8(11) . . ?
C24 C19 Sn1 120.5(8) . . ?
C20 C19 Sn1 120.7(9) . . ?
C21 C20 C19 121.0(12) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.9(14) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.9(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.7(14) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.6(12) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C30 C25 C26 115.3(13) . . ?
C30 C25 Sn2 122.1(10) . . ?
C26 C25 Sn2 122.6(11) . . ?
C25 C26 C27 120.7(15) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(18) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.9(19) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 118.2(17) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C25 C30 C29 123.6(15) . . ?
C25 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C32 C31 C36 113.9(13) . . ?
C32 C31 Sn2 121.5(11) . . ?
C36 C31 Sn2 124.4(10) . . ?
C31 C32 C33 124.8(16) . . ?
C31 C32 H32 117.6 . . ?
C33 C32 H32 117.6 . . ?
C34 C33 C32 119.6(17) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 119.2(18) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 118.2(17) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C31 C36 C35 124.3(15) . . ?
C31 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C42 C37 C38 117.8(13) . . ?
C42 C37 Sn3 121.1(10) . . ?
C38 C37 Sn3 121.0(10) . . ?
C39 C38 C37 121.4(17) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 115.8(19) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C41 C40 C39 122.3(19) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C42 120.0(19) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 122.4(15) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
C44 C43 C48 118.7(14) . . ?
C44 C43 Sn3 119.9(10) . . ?
C48 C43 Sn3 121.4(12) . . ?
C43 C44 C45 120.7(14) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.1(17) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 118.4(17) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 124.8(16) . . ?
C46 C47 H47 117.6 . . ?
C48 C47 H47 117.6 . . ?
C43 C48 C47 117.3(15) . . ?
C43 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C7 N1 C4 111.5(8) . . ?
C7 N1 C1 111.2(7) . . ?
C4 N1 C1 113.2(7) . . ?
C3 N2 C2 122.3(8) . . ?
C3 N2 C10 120.0(8) . . ?
C2 N2 C10 117.4(8) . . ?
C6 N3 C11 122.0(8) . . ?
C6 N3 C5 121.5(8) . . ?
C11 N3 C5 116.5(8) . . ?
C9 N4 C12 121.2(9) . . ?
C9 N4 C8 122.3(9) . . ?
C12 N4 C8 116.5(9) . . ?
C3 S1 Sn1 89.9(3) . . ?
C3 S2 Sn1 83.0(3) . . ?
C6 S3 Sn2 89.8(3) . . ?
C6 S4 Sn2 84.1(3) . . ?
C9 S5 Sn3 89.5(4) . . ?
C9 S6 Sn3 83.5(4) . . ?
C13 Sn1 C19 121.7(4) . . ?
C13 Sn1 S1 116.0(3) . . ?
C19 Sn1 S1 121.1(3) . . ?
C13 Sn1 Cl1 96.9(3) . . ?
C19 Sn1 Cl1 96.9(3) . . ?
S1 Sn1 Cl1 86.85(9) . . ?
C13 Sn1 S2 93.9(3) . . ?
C19 Sn1 S2 94.3(2) . . ?
S1 Sn1 S2 70.49(8) . . ?
Cl1 Sn1 S2 157.33(9) . . ?
C25 Sn2 C31 118.6(4) . . ?
C25 Sn2 S3 116.0(3) . . ?
C31 Sn2 S3 124.7(3) . . ?
C25 Sn2 Cl2 96.7(4) . . ?
C31 Sn2 Cl2 97.5(3) . . ?
S3 Sn2 Cl2 84.06(10) . . ?
C25 Sn2 S4 97.3(3) . . ?
C31 Sn2 S4 95.6(3) . . ?
S3 Sn2 S4 69.42(9) . . ?
Cl2 Sn2 S4 153.35(10) . . ?
C37 Sn3 C43 123.7(5) . . ?
C37 Sn3 Cl3 97.0(4) . . ?
C43 Sn3 Cl3 97.0(4) . . ?
C37 Sn3 S5 111.9(3) . . ?
C43 Sn3 S5 123.1(3) . . ?
Cl3 Sn3 S5 86.92(12) . . ?
C37 Sn3 S6 93.9(4) . . ?
C43 Sn3 S6 94.3(4) . . ?
Cl3 Sn3 S6 156.32(12) . . ?
S5 Sn3 S6 69.49(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.468(12) . ?
C1 C2 1.515(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.434(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.324(11) . ?
C3 S2 1.725(10) . ?
C3 S1 1.743(10) . ?
C4 N1 1.455(11) . ?
C4 C5 1.519(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.457(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N3 1.316(12) . ?
C6 S4 1.711(10) . ?
C6 S3 1.747(9) . ?
C7 N1 1.451(11) . ?
C7 C8 1.545(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.460(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N4 1.277(12) . ?
C9 S6 1.725(11) . ?
C9 S5 1.744(10) . ?
C10 N2 1.470(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N3 1.449(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N4 1.452(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.348(14) . ?
C13 C14 1.398(15) . ?
C13 Sn1 2.110(8) . ?
C14 C15 1.370(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.32(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.374(14) . ?
C19 C20 1.376(14) . ?
C19 Sn1 2.129(10) . ?
C20 C21 1.360(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.36(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.350(17) . ?
C25 C26 1.372(16) . ?
C25 Sn2 2.119(12) . ?
C26 C27 1.41(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.28(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.34(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.320(18) . ?
C31 C36 1.361(17) . ?
C31 Sn2 2.123(11) . ?
C32 C33 1.38(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(19) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.338(16) . ?
C37 C38 1.397(18) . ?
C37 Sn3 2.117(12) . ?
C38 C39 1.34(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.43(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.29(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.33(2) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.357(18) . ?
C43 C48 1.374(16) . ?
C43 Sn3 2.138(14) . ?
C44 C45 1.38(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.35(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.29(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.38(2) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
Cl1 Sn1 2.467(3) . ?
Cl2 Sn2 2.472(3) . ?
Cl3 Sn3 2.447(3) . ?
S1 Sn1 2.437(3) . ?
S2 Sn1 2.667(2) . ?
S3 Sn2 2.471(3) . ?
S4 Sn2 2.673(3) . ?
S5 Sn3 2.477(3) . ?
S6 Sn3 2.677(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 56.0(11) . . . . ?
N1 C4 C5 N3 170.1(8) . . . . ?
N1 C7 C8 N4 -171.8(8) . . . . ?
C18 C13 C14 C15 -1.7(18) . . . . ?
Sn1 C13 C14 C15 -176.2(11) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C14 C13 C18 C17 -0.2(17) . . . . ?
Sn1 C13 C18 C17 174.3(10) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
C24 C19 C20 C21 -0.5(18) . . . . ?
Sn1 C19 C20 C21 179.9(10) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
C20 C19 C24 C23 2.3(17) . . . . ?
Sn1 C19 C24 C23 -178.2(9) . . . . ?
C30 C25 C26 C27 0(2) . . . . ?
Sn2 C25 C26 C27 177.9(12) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
Sn2 C25 C30 C29 -177.7(14) . . . . ?
C28 C29 C30 C25 0(3) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
Sn2 C31 C32 C33 -174.0(16) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
Sn2 C31 C36 C35 174.8(11) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
C42 C37 C38 C39 2(3) . . . . ?
Sn3 C37 C38 C39 -175.4(17) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C39 C40 C41 -7(4) . . . . ?
C39 C40 C41 C42 7(4) . . . . ?
C40 C41 C42 C37 -3(3) . . . . ?
C38 C37 C42 C41 -2(2) . . . . ?
Sn3 C37 C42 C41 175.4(13) . . . . ?
C48 C43 C44 C45 2(2) . . . . ?
Sn3 C43 C44 C45 -179.7(14) . . . . ?
C43 C44 C45 C46 -2(3) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C44 C43 C48 C47 0(2) . . . . ?
Sn3 C43 C48 C47 -179.1(11) . . . . ?
C46 C47 C48 C43 -1(3) . . . . ?
C8 C7 N1 C4 79.9(10) . . . . ?
C8 C7 N1 C1 -152.7(8) . . . . ?
C5 C4 N1 C7 -152.6(8) . . . . ?
C5 C4 N1 C1 81.1(10) . . . . ?
C2 C1 N1 C7 85.7(10) . . . . ?
C2 C1 N1 C4 -147.8(8) . . . . ?
S2 C3 N2 C2 -11.6(13) . . . . ?
S1 C3 N2 C2 167.7(7) . . . . ?
S2 C3 N2 C10 174.5(8) . . . . ?
S1 C3 N2 C10 -6.2(12) . . . . ?
C1 C2 N2 C3 -101.3(10) . . . . ?
C1 C2 N2 C10 72.7(11) . . . . ?
S4 C6 N3 C11 3.7(13) . . . . ?
S3 C6 N3 C11 -175.9(7) . . . . ?
S4 C6 N3 C5 -176.4(7) . . . . ?
S3 C6 N3 C5 4.0(13) . . . . ?
C4 C5 N3 C6 -99.1(10) . . . . ?
C4 C5 N3 C11 80.8(11) . . . . ?
S6 C9 N4 C12 176.0(8) . . . . ?
S5 C9 N4 C12 -7.4(14) . . . . ?
S6 C9 N4 C8 -2.8(14) . . . . ?
S5 C9 N4 C8 173.7(7) . . . . ?
C7 C8 N4 C9 87.1(12) . . . . ?
C7 C8 N4 C12 -91.8(11) . . . . ?
N2 C3 S1 Sn1 -178.9(7) . . . . ?
S2 C3 S1 Sn1 0.4(5) . . . . ?
N2 C3 S2 Sn1 178.9(8) . . . . ?
S1 C3 S2 Sn1 -0.4(5) . . . . ?
N3 C6 S3 Sn2 -173.4(8) . . . . ?
S4 C6 S3 Sn2 6.9(5) . . . . ?
N3 C6 S4 Sn2 173.9(8) . . . . ?
S3 C6 S4 Sn2 -6.4(5) . . . . ?
N4 C9 S5 Sn3 -164.9(9) . . . . ?
S6 C9 S5 Sn3 11.9(5) . . . . ?
N4 C9 S6 Sn3 165.7(9) . . . . ?
S5 C9 S6 Sn3 -11.0(5) . . . . ?
C18 C13 Sn1 C19 138.8(8) . . . . ?
C14 C13 Sn1 C19 -46.8(10) . . . . ?
C18 C13 Sn1 S1 -53.5(9) . . . . ?
C14 C13 Sn1 S1 120.8(8) . . . . ?
C18 C13 Sn1 Cl1 36.3(8) . . . . ?
C14 C13 Sn1 Cl1 -149.3(8) . . . . ?
C18 C13 Sn1 S2 -123.7(8) . . . . ?
C14 C13 Sn1 S2 50.7(9) . . . . ?
C24 C19 Sn1 C13 20.1(10) . . . . ?
C20 C19 Sn1 C13 -160.4(8) . . . . ?
C24 C19 Sn1 S1 -147.0(7) . . . . ?
C20 C19 Sn1 S1 32.6(9) . . . . ?
C24 C19 Sn1 Cl1 122.5(8) . . . . ?
C20 C19 Sn1 Cl1 -57.9(8) . . . . ?
C24 C19 Sn1 S2 -77.2(8) . . . . ?
C20 C19 Sn1 S2 102.4(8) . . . . ?
C3 S1 Sn1 C13 -84.9(4) . . . . ?
C3 S1 Sn1 C19 82.8(4) . . . . ?
C3 S1 Sn1 Cl1 179.0(3) . . . . ?
C3 S1 Sn1 S2 -0.3(3) . . . . ?
C3 S2 Sn1 C13 116.5(4) . . . . ?
C3 S2 Sn1 C19 -121.3(4) . . . . ?
C3 S2 Sn1 S1 0.3(3) . . . . ?
C3 S2 Sn1 Cl1 -1.6(4) . . . . ?
C30 C25 Sn2 C31 87.7(12) . . . . ?
C26 C25 Sn2 C31 -90.2(11) . . . . ?
C30 C25 Sn2 S3 -83.4(12) . . . . ?
C26 C25 Sn2 S3 98.8(11) . . . . ?
C30 C25 Sn2 Cl2 -170.0(11) . . . . ?
C26 C25 Sn2 Cl2 12.1(11) . . . . ?
C30 C25 Sn2 S4 -12.8(12) . . . . ?
C26 C25 Sn2 S4 169.4(10) . . . . ?
C32 C31 Sn2 C25 81.4(14) . . . . ?
C36 C31 Sn2 C25 -92.5(12) . . . . ?
C32 C31 Sn2 S3 -108.4(13) . . . . ?
C36 C31 Sn2 S3 77.7(12) . . . . ?
C32 C31 Sn2 Cl2 -20.5(13) . . . . ?
C36 C31 Sn2 Cl2 165.7(11) . . . . ?
C32 C31 Sn2 S4 -177.2(13) . . . . ?
C36 C31 Sn2 S4 9.0(12) . . . . ?
C6 S3 Sn2 C25 83.9(5) . . . . ?
C6 S3 Sn2 C31 -86.5(5) . . . . ?
C6 S3 Sn2 Cl2 178.5(3) . . . . ?
C6 S3 Sn2 S4 -4.2(3) . . . . ?
C6 S4 Sn2 C25 -110.7(4) . . . . ?
C6 S4 Sn2 C31 129.4(5) . . . . ?
C6 S4 Sn2 S3 4.4(3) . . . . ?
C6 S4 Sn2 Cl2 10.4(5) . . . . ?
C42 C37 Sn3 C43 -65.1(13) . . . . ?
C38 C37 Sn3 C43 111.9(13) . . . . ?
C42 C37 Sn3 Cl3 38.2(12) . . . . ?
C38 C37 Sn3 Cl3 -144.8(12) . . . . ?
C42 C37 Sn3 S5 127.7(11) . . . . ?
C38 C37 Sn3 S5 -55.3(13) . . . . ?
C42 C37 Sn3 S6 -162.8(11) . . . . ?
C38 C37 Sn3 S6 14.2(13) . . . . ?
C44 C43 Sn3 C37 -76.4(13) . . . . ?
C48 C43 Sn3 C37 102.2(11) . . . . ?
C44 C43 Sn3 Cl3 -179.7(11) . . . . ?
C48 C43 Sn3 Cl3 -1.1(11) . . . . ?
C44 C43 Sn3 S5 89.4(11) . . . . ?
C48 C43 Sn3 S5 -92.0(11) . . . . ?
C44 C43 Sn3 S6 21.1(11) . . . . ?
C48 C43 Sn3 S6 -160.3(10) . . . . ?
C9 S5 Sn3 C37 78.5(5) . . . . ?
C9 S5 Sn3 C43 -88.7(5) . . . . ?
C9 S5 Sn3 Cl3 174.9(4) . . . . ?
C9 S5 Sn3 S6 -7.3(3) . . . . ?
C9 S6 Sn3 C37 -104.5(5) . . . . ?
C9 S6 Sn3 C43 131.3(5) . . . . ?
C9 S6 Sn3 Cl3 12.9(5) . . . . ?
C9 S6 Sn3 S5 7.4(3) . . . . ?
