#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/19/4101992.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_4101992
loop_
_publ_author_name
'Zohreh Hassanzadeh Fard'
'Mohammad Reza Halvagar'
'Stefanie Dehnen'
_publ_contact_author
;
Dehnen, Stefanie
Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       dehnen@chemie.uni-marburg.de
_publ_contact_author_fax         +6421-2825653
_publ_contact_author_phone       +6421-2825751
_publ_section_title
;
 Directed Formation of an Organotin Sulfide Cavitand and Its
 Transformation into a Rugby-Ball-like Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2848
_journal_page_last               2849
_journal_paper_doi               10.1021/ja908917w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C66 H90 Cl6 N12 S8 Sn8),3(C3H7NO),1.5(H2O)'
_chemical_formula_sum            'C75 H114 Cl6 N15 O4.5 S8 Sn8'
_chemical_formula_weight         2716.51
_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                 103.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.434(4)
_cell_length_b                   28.124(6)
_cell_length_c                   19.367(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      4.50
_cell_volume                     10314(4)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       ω
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60776
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         4.65
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red in X-Area 1.38 (Stoe 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         17146
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+92.0648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                15526
_reflns_number_total             17146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja908917w_si_003.cif
_cod_data_source_block           compound2
_cod_original_formula_sum        'C75 H114 Cl6 N15 O4.50 S8 Sn8'
_cod_database_code               4101992
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
C01 C 0.5513(5) 0.2130(4) 0.5207(6) 0.058(3) Uani 1 1 d . . .
H01A H 0.5862 0.2266 0.5602 0.087 Uiso 1 1 calc R . .
H01B H 0.5564 0.2277 0.4762 0.087 Uiso 1 1 calc R . .
H01C H 0.5588 0.1786 0.5186 0.087 Uiso 1 1 calc R . .
C1 C 0.2835(4) 0.4286(3) 0.4972(5) 0.0402(19) Uani 1 1 d . . .
H1A H 0.3294 0.4254 0.5306 0.060 Uiso 1 1 calc R . .
H1B H 0.2566 0.4543 0.5128 0.060 Uiso 1 1 calc R . .
H1C H 0.2909 0.4359 0.4499 0.060 Uiso 1 1 calc R . .
C2 C 0.2437(4) 0.3832(2) 0.4946(4) 0.0267(15) Uani 1 1 d . . .
C02 C 0.4211(5) 0.2090(4) 0.4832(6) 0.067(3) Uani 1 1 d . . .
H02A H 0.4174 0.1743 0.4809 0.101 Uiso 1 1 calc R . .
H02B H 0.4219 0.2216 0.4361 0.101 Uiso 1 1 calc R . .
H02C H 0.3804 0.2222 0.4988 0.101 Uiso 1 1 calc R . .
C03 C 0.4739(4) 0.2393(3) 0.5935(4) 0.0402(19) Uani 1 1 d . . .
H03 H 0.5155 0.2467 0.6280 0.048 Uiso 1 1 calc R . .
C3 C 0.1660(4) 0.3841(3) 0.4598(4) 0.0326(17) Uani 1 1 d . . .
H3A H 0.1611 0.3853 0.4079 0.039 Uiso 1 1 calc R . .
H3B H 0.1458 0.4140 0.4738 0.039 Uiso 1 1 calc R . .
C4 C 0.1217(3) 0.3426(2) 0.4767(4) 0.0251(15) Uani 1 1 d . . .
C04 C 0.5046(8) 0.5113(6) 0.2494(9) 0.121(6) Uani 1 1 d . . .
H04A H 0.5119 0.5128 0.2010 0.182 Uiso 1 1 calc R . .
H04B H 0.5024 0.5436 0.2676 0.182 Uiso 1 1 calc R . .
H04C H 0.4602 0.4947 0.2492 0.182 Uiso 1 1 calc R . .
C05 C 0.6303(8) 0.5094(5) 0.3068(9) 0.104(5) Uani 1 1 d . . .
H05A H 0.6624 0.4945 0.3474 0.156 Uiso 1 1 calc R . .
H05B H 0.6244 0.5431 0.3171 0.156 Uiso 1 1 calc R . .
H05C H 0.6500 0.5065 0.2647 0.156 Uiso 1 1 calc R . .
C5 C 0.0990(4) 0.3505(3) 0.5459(4) 0.0399(19) Uani 1 1 d . . .
H5A H 0.1408 0.3559 0.5841 0.060 Uiso 1 1 calc R . .
H5B H 0.0738 0.3223 0.5569 0.060 Uiso 1 1 calc R . .
H5C H 0.0679 0.3782 0.5414 0.060 Uiso 1 1 calc R . .
C6 C 0.0584(4) 0.3333(3) 0.4152(4) 0.0323(17) Uani 1 1 d . . .
H6A H 0.0315 0.3061 0.4265 0.048 Uiso 1 1 calc R . .
H6B H 0.0752 0.3265 0.3721 0.048 Uiso 1 1 calc R . .
H6C H 0.0280 0.3615 0.4074 0.048 Uiso 1 1 calc R . .
C06 C 0.5522(7) 0.4459(4) 0.3210(7) 0.082(2) Uani 1 1 d U . .
H06 H 0.5061 0.4325 0.3101 0.098 Uiso 1 1 calc R . .
C7 C 0.3184(4) 0.0761(3) 0.7498(5) 0.045(2) Uani 1 1 d . . .
H7A H 0.3631 0.0927 0.7678 0.068 Uiso 1 1 calc R . .
H7B H 0.3273 0.0466 0.7263 0.068 Uiso 1 1 calc R . .
H7C H 0.2964 0.0685 0.7893 0.068 Uiso 1 1 calc R . .
C8 C 0.2701(4) 0.1072(3) 0.6981(4) 0.0286(15) Uani 1 1 d . . .
C9 C 0.1933(4) 0.0946(3) 0.6779(4) 0.0332(17) Uani 1 1 d . . .
H9A H 0.1795 0.0808 0.7198 0.040 Uiso 1 1 calc R . .
H9B H 0.1866 0.0698 0.6408 0.040 Uiso 1 1 calc R . .
C10 C 0.1435(4) 0.1363(3) 0.6506(4) 0.0306(16) Uani 1 1 d . . .
C11 C 0.0718(4) 0.1180(3) 0.6089(5) 0.0403(19) Uani 1 1 d . . .
H11A H 0.0495 0.0991 0.6403 0.060 Uiso 1 1 calc R . .
H11B H 0.0788 0.0981 0.5695 0.060 Uiso 1 1 calc R . .
H11C H 0.0414 0.1450 0.5903 0.060 Uiso 1 1 calc R . .
C12 C 0.1352(5) 0.1689(3) 0.7107(5) 0.044(2) Uani 1 1 d . . .
H12A H 0.1046 0.1957 0.6915 0.065 Uiso 1 1 calc R . .
H12B H 0.1816 0.1808 0.7352 0.065 Uiso 1 1 calc R . .
H12C H 0.1139 0.1511 0.7441 0.065 Uiso 1 1 calc R . .
C13 C 0.2306(4) 0.0973(3) 0.2134(4) 0.0349(17) Uani 1 1 d . . .
H13A H 0.2691 0.0764 0.2370 0.052 Uiso 1 1 calc R . .
H13B H 0.2480 0.1194 0.1822 0.052 Uiso 1 1 calc R . .
H13C H 0.1923 0.0780 0.1853 0.052 Uiso 1 1 calc R . .
C14 C 0.2037(3) 0.1244(2) 0.2673(4) 0.0256(15) Uani 1 1 d . . .
C15 C 0.1314(4) 0.1469(3) 0.2469(4) 0.0351(17) Uani 1 1 d . . .
H15A H 0.1003 0.1255 0.2131 0.042 Uiso 1 1 calc R . .
H15B H 0.1356 0.1770 0.2216 0.042 Uiso 1 1 calc R . .
C16 C 0.0954(3) 0.1579(3) 0.3068(4) 0.0267(15) Uani 1 1 d . . .
C17 C 0.0440(4) 0.1993(3) 0.2891(5) 0.050(2) Uani 1 1 d . . .
H17A H 0.0694 0.2276 0.2792 0.075 Uiso 1 1 calc R . .
H17B H 0.0225 0.2056 0.3294 0.075 Uiso 1 1 calc R . .
H17C H 0.0070 0.1913 0.2473 0.075 Uiso 1 1 calc R . .
C18 C 0.0582(5) 0.1144(3) 0.3274(5) 0.051(2) Uani 1 1 d . . .
H18A H 0.0416 0.1212 0.3706 0.076 Uiso 1 1 calc R . .
H18B H 0.0912 0.0875 0.3360 0.076 Uiso 1 1 calc R . .
H18C H 0.0178 0.1063 0.2889 0.076 Uiso 1 1 calc R . .
C19 C 0.7033(4) 0.4404(3) 0.5096(5) 0.0378(18) Uani 1 1 d . . .
H19A H 0.7201 0.4565 0.4716 0.057 Uiso 1 1 calc R . .
H19B H 0.7155 0.4595 0.5530 0.057 Uiso 1 1 calc R . .
H19C H 0.6520 0.4365 0.4956 0.057 Uiso 1 1 calc R . .
C20 C 0.7373(4) 0.3929(3) 0.5228(4) 0.0265(15) Uani 1 1 d . . .
C21 C 0.8156(3) 0.3917(2) 0.5568(4) 0.0277(15) Uani 1 1 d . . .
H21A H 0.8214 0.3982 0.6081 0.033 Uiso 1 1 calc R . .
H21B H 0.8386 0.4181 0.5367 0.033 Uiso 1 1 calc R . .
C22 C 0.8556(3) 0.3458(2) 0.5490(4) 0.0224(14) Uani 1 1 d . . .
C23 C 0.8857(4) 0.3477(3) 0.4827(4) 0.0309(16) Uani 1 1 d . . .
H23A H 0.8473 0.3533 0.4411 0.046 Uiso 1 1 calc R . .
H23B H 0.9089 0.3175 0.4772 0.046 Uiso 1 1 calc R . .
H23C H 0.9201 0.3736 0.4873 0.046 Uiso 1 1 calc R . .
C24 C 0.9139(4) 0.3366(3) 0.6151(4) 0.0320(17) Uani 1 1 d . . .
H24A H 0.9383 0.3069 0.6092 0.048 Uiso 1 1 calc R . .
H24B H 0.8931 0.3341 0.6566 0.048 Uiso 1 1 calc R . .
H24C H 0.9477 0.3630 0.6219 0.048 Uiso 1 1 calc R . .
C25 C 0.7445(4) 0.1045(4) 0.8143(5) 0.055(3) Uani 1 1 d . . .
H25A H 0.7282 0.1264 0.8467 0.083 Uiso 1 1 calc R . .
H25B H 0.7826 0.0845 0.8412 0.083 Uiso 1 1 calc R . .
H25C H 0.7052 0.0843 0.7906 0.083 Uiso 1 1 calc R . .
C26 C 0.7711(4) 0.1321(3) 0.7607(4) 0.0347(17) Uani 1 1 d . . .
C27 C 0.8437(4) 0.1549(3) 0.7794(4) 0.041(2) Uani 1 1 d . . .
H27A H 0.8398 0.1857 0.8029 0.049 Uiso 1 1 calc R . .
H27B H 0.8752 0.1342 0.8143 0.049 Uiso 1 1 calc R . .
C28 C 0.8785(4) 0.1635(3) 0.7181(4) 0.0331(17) Uani 1 1 d . . .
C29 C 0.9341(4) 0.2028(4) 0.7354(5) 0.049(2) Uani 1 1 d . . .
H29A H 0.9116 0.2323 0.7458 0.073 Uiso 1 1 calc R . .
H29B H 0.9555 0.2077 0.6948 0.073 Uiso 1 1 calc R . .
H29C H 0.9707 0.1935 0.7768 0.073 Uiso 1 1 calc R . .
C30 C 0.9106(5) 0.1181(3) 0.6968(6) 0.054(3) Uani 1 1 d . . .
H30A H 0.9506 0.1084 0.7348 0.081 Uiso 1 1 calc R . .
H30B H 0.9271 0.1236 0.6532 0.081 Uiso 1 1 calc R . .
H30C H 0.8749 0.0928 0.6887 0.081 Uiso 1 1 calc R . .
C31 C 0.6624(4) 0.0698(4) 0.2926(6) 0.056(3) Uani 1 1 d . . .
H31A H 0.6586 0.0413 0.3206 0.084 Uiso 1 1 calc R . .
H31B H 0.6839 0.0614 0.2530 0.084 Uiso 1 1 calc R . .
H31C H 0.6153 0.0831 0.2740 0.084 Uiso 1 1 calc R . .
C32 C 0.7073(4) 0.1058(3) 0.3382(5) 0.042(2) Uani 1 1 d . . .
C33 C 0.7857(4) 0.0952(3) 0.3645(6) 0.054(3) Uani 1 1 d . . .
H33A H 0.8021 0.0775 0.3271 0.065 Uiso 1 1 calc R . .
H33B H 0.7918 0.0742 0.4065 0.065 Uiso 1 1 calc R . .
C34 C 0.8330(4) 0.1390(3) 0.3845(5) 0.044(2) Uani 1 1 d . . .
C35 C 0.9044(4) 0.1246(3) 0.4311(6) 0.054(3) Uani 1 1 d . . .
H35A H 0.9280 0.1023 0.4051 0.080 Uiso 1 1 calc R . .
H35B H 0.8971 0.1093 0.4743 0.080 Uiso 1 1 calc R . .
H35C H 0.9339 0.1529 0.4437 0.080 Uiso 1 1 calc R . .
C36 C 0.8404(5) 0.1674(4) 0.3200(6) 0.065(3) Uani 1 1 d . . .
H36A H 0.8686 0.1493 0.2930 0.097 Uiso 1 1 calc R . .
H36B H 0.8639 0.1977 0.3352 0.097 Uiso 1 1 calc R . .
H36C H 0.7935 0.1736 0.2900 0.097 Uiso 1 1 calc R . .
C37 C 0.3906(3) 0.3435(2) 0.5016(4) 0.0222(14) Uani 1 1 d . . .
C38 C 0.3684(3) 0.3426(3) 0.4295(4) 0.0259(15) Uani 1 1 d . . .
H38 H 0.3193 0.3418 0.4084 0.031 Uiso 1 1 calc R . .
C39 C 0.4177(4) 0.3430(3) 0.3864(4) 0.0296(16) Uani 1 1 d . . .
H39 H 0.4016 0.3413 0.3364 0.036 Uiso 1 1 calc R . .
C40 C 0.4885(3) 0.3457(3) 0.4157(4) 0.0256(15) Uani 1 1 d . . .
H40 H 0.5213 0.3463 0.3860 0.031 Uiso 1 1 calc R . .
C41 C 0.5131(3) 0.3476(2) 0.4896(4) 0.0229(14) Uani 1 1 d . . .
C42 C 0.4635(3) 0.3472(2) 0.5339(3) 0.0208(13) Uani 1 1 d . . .
C43 C 0.4888(4) 0.3500(3) 0.6087(4) 0.0306(16) Uani 1 1 d . . .
H43 H 0.4562 0.3502 0.6387 0.037 Uiso 1 1 calc R . .
C44 C 0.5593(4) 0.3524(3) 0.6375(4) 0.0355(18) Uani 1 1 d . . .
H44 H 0.5753 0.3536 0.6876 0.043 Uiso 1 1 calc R . .
C45 C 0.6089(4) 0.3531(3) 0.5950(4) 0.0313(16) Uani 1 1 d . . .
H45 H 0.6579 0.3550 0.6163 0.038 Uiso 1 1 calc R . .
C46 C 0.5870(3) 0.3511(2) 0.5232(4) 0.0228(14) Uani 1 1 d . . .
C47 C 0.4147(3) 0.1338(2) 0.6661(3) 0.0232(14) Uani 1 1 d . . .
C48 C 0.4025(4) 0.0950(3) 0.6226(4) 0.0349(17) Uani 1 1 d . . .
H48 H 0.3557 0.0837 0.6052 0.042 Uiso 1 1 calc R . .
C49 C 0.4602(4) 0.0719(3) 0.6039(5) 0.042(2) Uani 1 1 d . . .
H49 H 0.4515 0.0447 0.5740 0.050 Uiso 1 1 calc R . .
C50 C 0.5270(4) 0.0872(3) 0.6269(4) 0.0373(18) Uani 1 1 d . . .
H50 H 0.5645 0.0711 0.6126 0.045 Uiso 1 1 calc R . .
C51 C 0.5418(4) 0.1272(3) 0.6727(4) 0.0296(16) Uani 1 1 d . . .
C52 C 0.4846(4) 0.1499(3) 0.6944(4) 0.0301(16) Uani 1 1 d . . .
C53 C 0.4996(4) 0.1876(3) 0.7439(4) 0.0325(17) Uani 1 1 d . . .
H53 H 0.4618 0.2031 0.7585 0.039 Uiso 1 1 calc R . .
C54 C 0.5663(4) 0.2021(3) 0.7707(4) 0.0346(17) Uani 1 1 d . . .
H54 H 0.5751 0.2263 0.8059 0.042 Uiso 1 1 calc R . .
C55 C 0.6237(4) 0.1816(3) 0.7471(4) 0.0349(17) Uani 1 1 d . . .
H55 H 0.6703 0.1933 0.7641 0.042 Uiso 1 1 calc R . .
C56 C 0.6115(3) 0.1447(2) 0.6994(4) 0.0266(15) Uani 1 1 d . . .
C57 C 0.3631(3) 0.1386(2) 0.3289(4) 0.0243(14) Uani 1 1 d . . .
C58 C 0.3501(4) 0.1755(3) 0.2809(4) 0.0324(17) Uani 1 1 d . . .
H58 H 0.3033 0.1867 0.2638 0.039 Uiso 1 1 calc R . .
C59 C 0.4064(4) 0.1965(3) 0.2574(4) 0.0351(17) Uani 1 1 d . . .
H59 H 0.3966 0.2208 0.2225 0.042 Uiso 1 1 calc R . .
C60 C 0.4739(4) 0.1832(3) 0.2830(4) 0.0318(16) Uani 1 1 d . . .
H60 H 0.5109 0.1987 0.2671 0.038 Uiso 1 1 calc R . .
C61 C 0.4897(4) 0.1455(3) 0.3344(4) 0.0283(16) Uani 1 1 d . . .
C62 C 0.4333(4) 0.1222(3) 0.3555(4) 0.0277(15) Uani 1 1 d . . .
C63 C 0.4494(4) 0.0836(3) 0.4039(4) 0.0314(16) Uani 1 1 d . . .
H63 H 0.4123 0.0673 0.4186 0.038 Uiso 1 1 calc R . .
C64 C 0.5172(4) 0.0698(3) 0.4293(4) 0.0358(18) Uani 1 1 d . . .
H64 H 0.5267 0.0436 0.4611 0.043 Uiso 1 1 calc R . .
C65 C 0.5738(4) 0.0932(3) 0.4096(4) 0.0330(17) Uani 1 1 d . . .
H65 H 0.6210 0.0831 0.4281 0.040 Uiso 1 1 calc R . .
C66 C 0.5605(4) 0.1309(3) 0.3633(4) 0.0289(16) Uani 1 1 d . . .
N01 N 0.4827(3) 0.2218(3) 0.5308(4) 0.0451(18) Uani 1 1 d . . .
N1 N 0.2707(3) 0.3431(2) 0.5163(3) 0.0235(12) Uani 1 1 d . . .
H1 H 0.355(4) 0.314(3) 0.572(4) 0.028 Uiso 1 1 d . . .
N02 N 0.5626(5) 0.4859(4) 0.2941(5) 0.069(2) Uani 1 1 d U . .
N2 N 0.3437(3) 0.3408(2) 0.5482(3) 0.0258(13) Uani 1 1 d . . .
N3 N 0.2899(3) 0.1439(2) 0.6672(3) 0.0286(13) Uani 1 1 d . . .
N4 N 0.3598(3) 0.1608(2) 0.6854(3) 0.0290(13) Uani 1 1 d D . .
H4 H 0.366(4) 0.1907(12) 0.675(4) 0.037 Uiso 1 1 d D . .
N5 N 0.2390(3) 0.1336(2) 0.3300(3) 0.0290(13) Uani 1 1 d . . .
N6 N 0.3079(3) 0.1151(2) 0.3524(3) 0.0310(14) Uani 1 1 d . . .
H6 H 0.3163 0.0899 0.3800 0.037 Uiso 1 1 calc R . .
N7 N 0.7063(3) 0.3529(2) 0.5094(3) 0.0257(13) Uani 1 1 d . . .
N8 N 0.6338(3) 0.3514(2) 0.4767(3) 0.0282(13) Uani 1 1 d D . .
H8 H 0.621(4) 0.373(2) 0.443(3) 0.034 Uiso 1 1 d D . .
N9 N 0.7356(3) 0.1411(2) 0.6980(3) 0.0322(14) Uani 1 1 d . . .
N10 N 0.6667(3) 0.1218(2) 0.6758(4) 0.0355(15) Uani 1 1 d . . .
H10 H 0.6586 0.0966 0.6484 0.043 Uiso 1 1 calc R . .
N11 N 0.6856(3) 0.1433(2) 0.3629(3) 0.0320(14) Uani 1 1 d . . .
N12 N 0.6138(3) 0.1570(2) 0.3409(4) 0.0345(15) Uani 1 1 d D . .
H12 H 0.613(5) 0.1868(12) 0.354(4) 0.041 Uiso 1 1 d D . .
O1 O 0.4173(3) 0.2463(2) 0.6099(3) 0.0470(15) Uani 1 1 d . . .
O2 O 0.6031(4) 0.4227(3) 0.3630(4) 0.074(2) Uani 1 1 d U . .
S1 S 0.24587(10) 0.25269(6) 0.61079(10) 0.0311(4) Uani 1 1 d . . .
S2 S 0.23858(9) 0.12739(6) 0.49446(10) 0.0264(4) Uani 1 1 d . . .
S3 S 0.23827(9) 0.25124(6) 0.39611(9) 0.0246(3) Uani 1 1 d . . .
S4 S 0.10139(8) 0.21139(6) 0.48097(9) 0.0223(3) Uani 1 1 d . . .
S5 S 0.73451(9) 0.25849(6) 0.63235(9) 0.0243(3) Uani 1 1 d . . .
S6 S 0.73448(9) 0.13317(6) 0.53489(10) 0.0279(4) Uani 1 1 d . . .
S7 S 0.71852(10) 0.25643(7) 0.41901(10) 0.0330(4) Uani 1 1 d . . .
S8 S 0.86957(8) 0.21853(6) 0.54495(9) 0.0253(4) Uani 1 1 d . . .
Cl1 Cl 0.98787(11) 0.45681(7) 0.56992(12) 0.0429(5) Uani 1 1 d . . .
Cl2 Cl 1.09965(13) 0.49400(8) 0.73249(11) 0.0486(5) Uani 1 1 d . . .
Cl3 Cl 1.16852(10) 0.49790(8) 0.57690(12) 0.0423(5) Uani 1 1 d . . .
Cl5 Cl 0.92885(14) 0.49219(8) 0.85415(12) 0.0539(6) Uani 1 1 d . B .
Sn1 Sn 0.19086(2) 0.281021(15) 0.49331(2) 0.02041(11) Uani 1 1 d . . .
Sn2 Sn 0.19649(2) 0.174912(16) 0.58097(2) 0.02243(11) Uani 1 1 d . . .
Sn3 Sn 0.17684(2) 0.176961(16) 0.39888(2) 0.02100(11) Uani 1 1 d . . .
Sn4 Sn 0.77923(2) 0.288078(16) 0.53352(2) 0.02212(11) Uani 1 1 d . . .
Sn5 Sn 0.79635(2) 0.184307(16) 0.62851(2) 0.02235(11) Uani 1 1 d . . .
Sn6 Sn 0.77532(2) 0.180415(17) 0.44748(3) 0.02505(11) Uani 1 1 d . . .
Sn7 Sn 1.05977(3) 0.528036(17) 0.61104(3) 0.02799(12) Uani 1 1 d . . .
C07A C 0.8566(10) 0.0032(6) 0.5530(11) 0.082(2) Uani 0.628(9) 1 d PDU A 1
C08A C 0.7586(10) 0.0075(7) 0.6122(12) 0.082(2) Uani 0.628(9) 1 d PDU A 1
C09A C 0.7187(11) -0.0038(7) 0.5052(9) 0.082(2) Uani 0.628(9) 1 d PDU A 1
O3A O 0.6956(7) -0.0021(4) 0.4420(7) 0.082(2) Uani 0.628(9) 1 d PDU A 1
N03A N 0.7885(12) 0.0017(7) 0.5462(13) 0.145(14) Uani 0.628(9) 1 d PDU A 1
C07B C 0.7173(19) 0.0107(12) 0.6319(14) 0.082(2) Uani 0.372(9) 1 d PDU A 2
C08B C 0.6597(18) -0.0039(11) 0.5060(15) 0.082(2) Uani 0.372(9) 1 d PDU A 2
C09B C 0.7754(17) 0.0018(18) 0.5250(17) 0.082(2) Uani 0.372(9) 1 d PDU A 2
O3B O 0.7576(13) -0.0032(7) 0.4603(12) 0.082(2) Uani 0.372(9) 1 d PDU A 2
N03B N 0.726(2) 0.0027(14) 0.5686(18) 0.156(19) Uani 0.372(9) 1 d PDU A 2
Sn8 Sn 0.91875(3) 0.474986(19) 0.72687(3) 0.03446(13) Uani 1 1 d D . .
Cl6A Cl 0.78564(11) 0.47842(9) 0.69494(12) 0.0362(7) Uani 0.836(6) 1 d PD B 1
Cl6B Cl 0.8645(5) 0.4973(4) 0.6263(5) 0.024(3) Uani 0.164(6) 1 d PD B 2
Cl4 Cl 0.92605(10) 0.55919(6) 0.69522(10) 0.0348(4) Uani 1 1 d D B .
O1W O 0.4118(7) 0.4898(5) 0.3980(8) 0.160(6) Uani 1 1 d . . .
O2W O 0.5323(5) 0.5304(3) 0.4567(5) 0.027(2) Uani 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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
N01 C01 H01A 109.5 . . ?
N01 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
N01 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 125.1(6) . . ?
N1 C2 C3 117.3(6) . . ?
C1 C2 C3 117.5(6) . . ?
N01 C02 H02A 109.5 . . ?
N01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N01 C02 H02C 109.4 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
O1 C03 N01 126.3(8) . . ?
O1 C03 H03 116.9 . . ?
N01 C03 H03 116.8 . . ?
C2 C3 C4 116.5(6) . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C5 C4 C3 111.5(6) . . ?
C5 C4 C6 111.8(6) . . ?
C3 C4 C6 110.8(6) . . ?
C5 C4 Sn1 106.2(5) . . ?
C3 C4 Sn1 106.3(4) . . ?
C6 C4 Sn1 110.0(5) . . ?
N02 C04 H04A 109.4 . . ?
N02 C04 H04B 109.5 . . ?
H04A C04 H04B 109.5 . . ?
N02 C04 H04C 109.5 . . ?
H04A C04 H04C 109.5 . . ?
H04B C04 H04C 109.5 . . ?
N02 C05 H05A 109.5 . . ?
N02 C05 H05B 109.4 . . ?
H05A C05 H05B 109.5 . . ?
N02 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N02 C06 O2 122.0(12) . . ?
N02 C06 H06 119.0 . . ?
O2 C06 H06 119.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C7 124.8(7) . . ?
N3 C8 C9 116.7(6) . . ?
C7 C8 C9 118.5(6) . . ?
C8 C9 C10 115.1(6) . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C11 111.4(6) . . ?
C12 C10 C9 111.3(7) . . ?
C11 C10 C9 110.6(6) . . ?
C12 C10 Sn2 108.9(5) . . ?
C11 C10 Sn2 110.1(5) . . ?
C9 C10 Sn2 104.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 C13 125.1(6) . . ?
N5 C14 C15 115.6(6) . . ?
C13 C14 C15 119.2(6) . . ?
C14 C15 C16 116.7(6) . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 C18 111.5(6) . . ?
C15 C16 C17 112.0(7) . . ?
C18 C16 C17 110.4(7) . . ?
C15 C16 Sn3 107.5(4) . . ?
C18 C16 Sn3 106.6(5) . . ?
C17 C16 Sn3 108.4(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C20 C19 125.9(6) . . ?
N7 C20 C21 116.8(6) . . ?
C19 C20 C21 117.3(6) . . ?
C20 C21 C22 117.2(6) . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C23 C22 C24 111.0(6) . . ?
C23 C22 C21 110.6(6) . . ?
C24 C22 C21 110.8(6) . . ?
C23 C22 Sn4 106.9(4) . . ?
C24 C22 Sn4 110.1(4) . . ?
C21 C22 Sn4 107.3(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N9 C26 C25 124.8(7) . . ?
N9 C26 C27 114.7(7) . . ?
C25 C26 C27 120.4(7) . . ?
C28 C27 C26 115.9(7) . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 C30 111.1(7) . . ?
C27 C28 C29 111.2(7) . . ?
C30 C28 C29 110.8(7) . . ?
C27 C28 Sn5 107.1(4) . . ?
C30 C28 Sn5 106.5(6) . . ?
C29 C28 Sn5 109.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C32 C31 126.0(7) . . ?
N11 C32 C33 115.5(7) . . ?
C31 C32 C33 118.2(7) . . ?
C32 C33 C34 115.1(7) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C36 C34 C35 112.5(7) . . ?
C36 C34 C33 112.2(8) . . ?
C35 C34 C33 110.4(8) . . ?
C36 C34 Sn6 109.7(6) . . ?
C35 C34 Sn6 109.0(6) . . ?
C33 C34 Sn6 102.5(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.5(6) . . ?
C38 C37 N2 123.2(6) . . ?
C42 C37 N2 116.3(6) . . ?
C37 C38 C39 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 C46 122.6(6) . . ?
C42 C41 C46 117.8(6) . . ?
C37 C42 C43 122.3(6) . . ?
C37 C42 C41 118.5(6) . . ?
C43 C42 C41 119.2(6) . . ?
C44 C43 C42 120.4(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.5(7) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 N8 123.4(6) . . ?
C45 C46 C41 121.1(6) . . ?
N8 C46 C41 115.5(6) . . ?
C48 C47 C52 120.8(6) . . ?
C48 C47 N4 123.4(6) . . ?
C52 C47 N4 115.8(6) . . ?
C47 C48 C49 119.2(7) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 122.1(8) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 120.2(7) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 118.5(7) . . ?
C50 C51 C56 122.8(7) . . ?
C52 C51 C56 118.7(7) . . ?
C53 C52 C47 122.3(7) . . ?
C53 C52 C51 118.7(7) . . ?
C47 C52 C51 119.0(7) . . ?
C54 C53 C52 121.4(7) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C53 C54 C55 120.6(7) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.7(7) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 N10 122.2(6) . . ?
C55 C56 C51 120.7(7) . . ?
N10 C56 C51 117.1(6) . . ?
C58 C57 N6 121.9(6) . . ?
C58 C57 C62 120.2(6) . . ?
N6 C57 C62 117.9(6) . . ?
C57 C58 C59 119.7(7) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 119.9(7) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C66 119.7(7) . . ?
C62 C61 C60 118.8(6) . . ?
C66 C61 C60 121.5(7) . . ?
C61 C62 C57 119.3(7) . . ?
C61 C62 C63 118.3(6) . . ?
C57 C62 C63 122.4(7) . . ?
C64 C63 C62 120.6(7) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 121.5(7) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C66 C65 C64 119.6(7) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 N12 123.9(6) . . ?
C65 C66 C61 120.2(7) . . ?
N12 C66 C61 116.0(7) . . ?
C03 N01 C02 115.2(8) . . ?
C03 N01 C01 120.1(8) . . ?
C02 N01 C01 124.3(8) . . ?
C2 N1 N2 118.9(6) . . ?
C2 N1 Sn1 113.3(4) . . ?
N2 N1 Sn1 127.7(4) . . ?
C06 N02 C05 123.8(11) . . ?
C06 N02 C04 120.5(12) . . ?
C05 N02 C04 115.8(12) . . ?
N1 N2 C37 116.3(5) . . ?
N1 N2 H1 113(5) . . ?
C37 N2 H1 105(5) . . ?
C8 N3 N4 121.7(6) . . ?
C8 N3 Sn2 111.3(5) . . ?
N4 N3 Sn2 127.0(4) . . ?
N3 N4 C47 119.4(6) . . ?
N3 N4 H4 116(5) . . ?
C47 N4 H4 107(6) . . ?
C14 N5 N6 119.1(6) . . ?
C14 N5 Sn3 114.3(4) . . ?
N6 N5 Sn3 126.5(4) . . ?
N5 N6 C57 117.7(6) . . ?
N5 N6 H6 121.2 . . ?
C57 N6 H6 121.2 . . ?
C20 N7 N8 119.8(6) . . ?
C20 N7 Sn4 114.7(4) . . ?
N8 N7 Sn4 125.3(4) . . ?
N7 N8 C46 115.8(5) . . ?
N7 N8 H8 114(5) . . ?
C46 N8 H8 111(5) . . ?
C26 N9 N10 118.9(6) . . ?
C26 N9 Sn5 114.6(5) . . ?
N10 N9 Sn5 126.3(5) . . ?
C56 N10 N9 117.5(6) . . ?
C56 N10 H10 121.2 . . ?
N9 N10 H10 121.2 . . ?
C32 N11 N12 120.2(6) . . ?
C32 N11 Sn6 111.9(5) . . ?
N12 N11 Sn6 127.8(4) . . ?
C66 N12 N11 120.3(6) . . ?
C66 N12 H12 110(6) . . ?
N11 N12 H12 105(6) . . ?
Sn2 S1 Sn1 90.32(6) . . ?
Sn3 S2 Sn2 91.42(6) . . ?
Sn3 S3 Sn1 90.32(6) . . ?
Sn2 S4 Sn3 84.41(5) . . ?
Sn2 S4 Sn1 83.02(5) . . ?
Sn3 S4 Sn1 83.00(5) . . ?
Sn5 S5 Sn4 90.17(6) . . ?
Sn5 S6 Sn6 90.69(6) . . ?
Sn6 S7 Sn4 90.73(6) . . ?
Sn6 S8 Sn5 84.35(5) . . ?
Sn6 S8 Sn4 83.95(5) . . ?
Sn5 S8 Sn4 82.92(5) . . ?
C4 Sn1 N1 78.0(2) . . ?
C4 Sn1 S1 122.0(2) . . ?
N1 Sn1 S1 86.10(15) . . ?
C4 Sn1 S3 119.5(2) . . ?
N1 Sn1 S3 93.15(14) . . ?
S1 Sn1 S3 116.85(7) . . ?
C4 Sn1 S4 102.03(18) . . ?
N1 Sn1 S4 174.24(15) . . ?
S1 Sn1 S4 89.04(6) . . ?
S3 Sn1 S4 91.81(6) . . ?
C10 Sn2 N3 76.7(2) . . ?
C10 Sn2 S1 121.8(2) . . ?
N3 Sn2 S1 87.93(16) . . ?
C10 Sn2 S2 115.8(2) . . ?
N3 Sn2 S2 87.69(16) . . ?
S1 Sn2 S2 119.25(7) . . ?
C10 Sn2 S4 107.91(19) . . ?
N3 Sn2 S4 175.37(15) . . ?
S1 Sn2 S4 89.90(6) . . ?
S2 Sn2 S4 89.80(6) . . ?
C16 Sn3 N5 77.1(2) . . ?
C16 Sn3 S2 129.3(2) . . ?
N5 Sn3 S2 84.51(16) . . ?
C16 Sn3 S3 118.0(2) . . ?
N5 Sn3 S3 96.76(15) . . ?
S2 Sn3 S3 110.77(6) . . ?
C16 Sn3 S4 100.85(19) . . ?
N5 Sn3 S4 170.51(16) . . ?
S2 Sn3 S4 89.86(6) . . ?
S3 Sn3 S4 92.37(6) . . ?
C22 Sn4 N7 78.8(2) . . ?
C22 Sn4 S5 120.21(18) . . ?
N7 Sn4 S5 96.80(15) . . ?
C22 Sn4 S7 125.06(19) . . ?
N7 Sn4 S7 87.40(16) . . ?
S5 Sn4 S7 114.08(7) . . ?
C22 Sn4 S8 97.04(18) . . ?
N7 Sn4 S8 171.49(15) . . ?
S5 Sn4 S8 91.70(6) . . ?
S7 Sn4 S8 88.98(6) . . ?
C28 Sn5 N9 76.9(2) . . ?
C28 Sn5 S6 126.6(2) . . ?
N9 Sn5 S6 83.77(17) . . ?
C28 Sn5 S5 119.5(2) . . ?
N9 Sn5 S5 96.45(16) . . ?
S6 Sn5 S5 111.74(6) . . ?
C28 Sn5 S8 101.1(2) . . ?
N9 Sn5 S8 170.47(17) . . ?
S6 Sn5 S8 90.17(6) . . ?
S5 Sn5 S8 92.62(6) . . ?
C34 Sn6 N11 76.4(2) . . ?
C34 Sn6 S7 127.9(3) . . ?
N11 Sn6 S7 90.28(17) . . ?
C34 Sn6 S6 113.0(3) . . ?
N11 Sn6 S6 86.29(17) . . ?
S7 Sn6 S6 116.17(7) . . ?
C34 Sn6 S8 105.4(2) . . ?
N11 Sn6 S8 176.64(16) . . ?
S7 Sn6 S8 90.70(6) . . ?
S6 Sn6 S8 90.40(6) . . ?
Cl1 Sn7 Cl2 91.49(8) . . ?
Cl1 Sn7 Cl3 95.19(7) . . ?
Cl2 Sn7 Cl3 91.00(8) . . ?
O3A C09A N03A 131(2) . . ?
C09A N03A C07A 152(3) . . ?
C09A N03A C08A 89(2) . . ?
C07A N03A C08A 118.8(15) . . ?
O3B C09B N03B 123(3) . . ?
C09B N03B C07B 145(3) . . ?
C09B N03B C08B 95(2) . . ?
C07B N03B C08B 119(2) . . ?
Cl6B Sn8 Cl4 61.6(3) . . ?
Cl6B Sn8 Cl5 141.2(3) . . ?
Cl4 Sn8 Cl5 93.67(7) . . ?
Cl6B Sn8 Cl6A 59.1(3) . . ?
Cl4 Sn8 Cl6A 90.89(7) . . ?
Cl5 Sn8 Cl6A 94.81(9) . . ?
Sn8 Cl6B Cl4 66.9(3) . . ?
Cl6B Cl4 Sn8 51.5(2) . . ?
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
C01 N01 1.412(11) . ?
C01 H01A 0.9800 . ?
C01 H01B 0.9800 . ?
C01 H01C 0.9800 . ?
C1 C2 1.486(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.275(9) . ?
C2 C3 1.508(10) . ?
C02 N01 1.385(11) . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 O1 1.228(10) . ?
C03 N01 1.355(11) . ?
C03 H03 0.9500 . ?
C3 C4 1.531(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.518(10) . ?
C4 C6 1.530(9) . ?
C4 Sn1 2.171(6) . ?
C04 N02 1.446(15) . ?
C04 H04A 0.9800 . ?
C04 H04B 0.9800 . ?
C04 H04C 0.9800 . ?
C05 N02 1.442(15) . ?
C05 H05A 0.9800 . ?
C05 H05B 0.9800 . ?
C05 H05C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C06 N02 1.276(15) . ?
C06 O2 1.304(13) . ?
C06 H06 0.9500 . ?
C7 C8 1.491(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.295(9) . ?
C8 C9 1.497(10) . ?
C9 C10 1.537(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.517(11) . ?
C10 C11 1.534(10) . ?
C10 Sn2 2.163(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.480(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N5 1.280(9) . ?
C14 C15 1.510(10) . ?
C15 C16 1.515(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.519(11) . ?
C16 C17 1.522(10) . ?
C16 Sn3 2.169(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.486(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N7 1.276(9) . ?
C20 C21 1.516(9) . ?
C21 C22 1.533(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(9) . ?
C22 C24 1.529(9) . ?
C22 Sn4 2.174(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.480(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N9 1.280(10) . ?
C26 C27 1.517(10) . ?
C27 C28 1.513(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.519(12) . ?
C28 C29 1.528(11) . ?
C28 Sn5 2.158(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.491(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N11 1.267(10) . ?
C32 C33 1.522(11) . ?
C33 C34 1.533(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.517(14) . ?
C34 C35 1.531(12) . ?
C34 Sn6 2.171(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.366(10) . ?
C37 C42 1.420(9) . ?
C37 N2 1.422(9) . ?
C38 C39 1.406(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.427(9) . ?
C41 C46 1.441(9) . ?
C42 C43 1.423(10) . ?
C43 C44 1.360(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.361(10) . ?
C45 H45 0.9500 . ?
C46 N8 1.417(9) . ?
C47 C48 1.367(10) . ?
C47 C52 1.421(10) . ?
C47 N4 1.426(9) . ?
C48 C49 1.412(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.346(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.423(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.424(10) . ?
C51 C56 1.424(10) . ?
C52 C53 1.415(11) . ?
C53 C54 1.347(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.373(11) . ?
C55 H55 0.9500 . ?
C56 N10 1.411(9) . ?
C57 C58 1.379(11) . ?
C57 N6 1.419(9) . ?
C57 C62 1.422(9) . ?
C58 C59 1.407(11) . ?
C58 H58 0.9500 . ?
C59 C60 1.345(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.440(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.414(10) . ?
C61 C66 1.424(10) . ?
C62 C63 1.424(10) . ?
C63 C64 1.355(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.408(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(11) . ?
C65 H65 0.9500 . ?
C66 N12 1.416(10) . ?
N1 N2 1.415(8) . ?
N1 Sn1 2.312(5) . ?
N2 H1 0.88(8) . ?
N3 N4 1.407(8) . ?
N3 Sn2 2.342(6) . ?
N4 H4 0.88(2) . ?
N5 N6 1.410(8) . ?
N5 Sn3 2.334(6) . ?
N6 H6 0.8800 . ?
N7 N8 1.408(8) . ?
N7 Sn4 2.292(6) . ?
N8 H8 0.88(2) . ?
N9 N10 1.419(8) . ?
N9 Sn5 2.324(6) . ?
N10 H10 0.8800 . ?
N11 N12 1.418(8) . ?
N11 Sn6 2.352(6) . ?
N12 H12 0.88(2) . ?
S1 Sn2 2.4063(19) . ?
S1 Sn1 2.4208(19) . ?
S2 Sn3 2.4106(18) . ?
S2 Sn2 2.4248(19) . ?
S3 Sn3 2.4127(17) . ?
S3 Sn1 2.4237(18) . ?
S4 Sn2 2.5708(18) . ?
S4 Sn3 2.5816(18) . ?
S4 Sn1 2.5938(17) . ?
S5 Sn5 2.4172(18) . ?
S5 Sn4 2.4207(18) . ?
S6 Sn5 2.4127(19) . ?
S6 Sn6 2.4218(19) . ?
S7 Sn6 2.412(2) . ?
S7 Sn4 2.434(2) . ?
S8 Sn6 2.5519(19) . ?
S8 Sn5 2.5701(18) . ?
S8 Sn4 2.6043(18) . ?
Cl1 Sn7 2.4694(19) . ?
Cl2 Sn7 2.496(2) . ?
Cl3 Sn7 2.5002(19) . ?
Cl5 Sn8 2.476(2) . ?
C07A N03A 1.30(3) . ?
C08A N03A 1.53(3) . ?
C09A O3A 1.206(15) . ?
C09A N03A 1.42(2) . ?
C07B N03B 1.29(3) . ?
C08B N03B 1.57(4) . ?
C09B O3B 1.23(2) . ?
C09B N03B 1.41(2) . ?
Sn8 Cl6B 2.092(9) . ?
Sn8 Cl4 2.4584(19) . ?
Sn8 Cl6A 2.523(2) . ?
Cl6B Cl4 2.352(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1 O1 0.88(8) 2.29(8) 3.124(9) 158(7) .
N4 H4 O1 0.88(2) 2.36(5) 3.147(9) 149(7) .
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 C2 C3 C4 21.1(10) . . . . ?
C1 C2 C3 C4 -162.1(7) . . . . ?
C2 C3 C4 C5 83.5(8) . . . . ?
C2 C3 C4 C6 -151.4(6) . . . . ?
C2 C3 C4 Sn1 -31.9(8) . . . . ?
N3 C8 C9 C10 -25.7(10) . . . . ?
C7 C8 C9 C10 156.3(7) . . . . ?
C8 C9 C10 C12 -74.6(8) . . . . ?
C8 C9 C10 C11 160.9(7) . . . . ?
C8 C9 C10 Sn2 42.6(7) . . . . ?
N5 C14 C15 C16 -26.7(10) . . . . ?
C13 C14 C15 C16 157.9(7) . . . . ?
C14 C15 C16 C18 -83.0(8) . . . . ?
C14 C15 C16 C17 152.6(7) . . . . ?
C14 C15 C16 Sn3 33.5(8) . . . . ?
N7 C20 C21 C22 20.8(10) . . . . ?
C19 C20 C21 C22 -160.8(6) . . . . ?
C20 C21 C22 C23 90.6(7) . . . . ?
C20 C21 C22 C24 -145.9(6) . . . . ?
C20 C21 C22 Sn4 -25.6(7) . . . . ?
N9 C26 C27 C28 -28.6(11) . . . . ?
C25 C26 C27 C28 154.9(8) . . . . ?
C26 C27 C28 C30 -79.0(9) . . . . ?
C26 C27 C28 C29 157.0(7) . . . . ?
C26 C27 C28 Sn5 37.0(9) . . . . ?
N11 C32 C33 C34 -29.2(13) . . . . ?
C31 C32 C33 C34 156.6(9) . . . . ?
C32 C33 C34 C36 -71.6(10) . . . . ?
C32 C33 C34 C35 162.0(8) . . . . ?
C32 C33 C34 Sn6 46.1(10) . . . . ?
C42 C37 C38 C39 3.4(10) . . . . ?
N2 C37 C38 C39 -176.7(7) . . . . ?
C37 C38 C39 C40 -2.1(11) . . . . ?
C38 C39 C40 C41 0.7(11) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C39 C40 C41 C46 -179.3(7) . . . . ?
C38 C37 C42 C43 177.6(7) . . . . ?
N2 C37 C42 C43 -2.3(10) . . . . ?
C38 C37 C42 C41 -3.3(10) . . . . ?
N2 C37 C42 C41 176.9(6) . . . . ?
C40 C41 C42 C37 1.9(9) . . . . ?
C46 C41 C42 C37 -179.5(6) . . . . ?
C40 C41 C42 C43 -179.0(7) . . . . ?
C46 C41 C42 C43 -0.3(9) . . . . ?
C37 C42 C43 C44 178.3(7) . . . . ?
C41 C42 C43 C44 -0.8(11) . . . . ?
C42 C43 C44 C45 1.2(12) . . . . ?
C43 C44 C45 C46 -0.4(12) . . . . ?
C44 C45 C46 N8 -179.7(7) . . . . ?
C44 C45 C46 C41 -0.7(11) . . . . ?
C40 C41 C46 C45 179.7(7) . . . . ?
C42 C41 C46 C45 1.0(10) . . . . ?
C40 C41 C46 N8 -1.2(10) . . . . ?
C42 C41 C46 N8 -179.8(6) . . . . ?
C52 C47 C48 C49 -2.2(11) . . . . ?
N4 C47 C48 C49 176.9(7) . . . . ?
C47 C48 C49 C50 -0.7(13) . . . . ?
C48 C49 C50 C51 1.1(13) . . . . ?
C49 C50 C51 C52 1.3(12) . . . . ?
C49 C50 C51 C56 179.3(8) . . . . ?
C48 C47 C52 C53 -175.0(7) . . . . ?
N4 C47 C52 C53 5.9(10) . . . . ?
C48 C47 C52 C51 4.5(10) . . . . ?
N4 C47 C52 C51 -174.7(6) . . . . ?
C50 C51 C52 C53 175.5(7) . . . . ?
C56 C51 C52 C53 -2.7(10) . . . . ?
C50 C51 C52 C47 -4.0(10) . . . . ?
C56 C51 C52 C47 177.9(6) . . . . ?
C47 C52 C53 C54 179.2(7) . . . . ?
C51 C52 C53 C54 -0.2(11) . . . . ?
C52 C53 C54 C55 3.5(12) . . . . ?
C53 C54 C55 C56 -3.8(12) . . . . ?
C54 C55 C56 N10 -177.8(7) . . . . ?
C54 C55 C56 C51 0.8(11) . . . . ?
C50 C51 C56 C55 -175.7(7) . . . . ?
C52 C51 C56 C55 2.3(11) . . . . ?
C50 C51 C56 N10 3.0(11) . . . . ?
C52 C51 C56 N10 -179.0(6) . . . . ?
N6 C57 C58 C59 -177.8(7) . . . . ?
C62 C57 C58 C59 1.0(11) . . . . ?
C57 C58 C59 C60 -3.3(12) . . . . ?
C58 C59 C60 C61 1.9(12) . . . . ?
C59 C60 C61 C62 1.9(10) . . . . ?
C59 C60 C61 C66 -179.2(7) . . . . ?
C66 C61 C62 C57 177.0(6) . . . . ?
C60 C61 C62 C57 -4.1(10) . . . . ?
C66 C61 C62 C63 -1.8(10) . . . . ?
C60 C61 C62 C63 177.2(6) . . . . ?
C58 C57 C62 C61 2.7(10) . . . . ?
N6 C57 C62 C61 -178.5(6) . . . . ?
C58 C57 C62 C63 -178.7(7) . . . . ?
N6 C57 C62 C63 0.2(10) . . . . ?
C61 C62 C63 C64 0.2(11) . . . . ?
C57 C62 C63 C64 -178.4(7) . . . . ?
C62 C63 C64 C65 0.8(12) . . . . ?
C63 C64 C65 C66 -0.3(12) . . . . ?
C64 C65 C66 N12 179.4(7) . . . . ?
C64 C65 C66 C61 -1.2(11) . . . . ?
C62 C61 C66 C65 2.3(10) . . . . ?
C60 C61 C66 C65 -176.7(7) . . . . ?
C62 C61 C66 N12 -178.3(6) . . . . ?
C60 C61 C66 N12 2.8(10) . . . . ?
O1 C03 N01 C02 -3.3(14) . . . . ?
O1 C03 N01 C01 -176.4(9) . . . . ?
C1 C2 N1 N2 2.6(11) . . . . ?
C3 C2 N1 N2 179.1(6) . . . . ?
C1 C2 N1 Sn1 -175.1(6) . . . . ?
C3 C2 N1 Sn1 1.4(8) . . . . ?
O2 C06 N02 C05 0(2) . . . . ?
O2 C06 N02 C04 -178.2(14) . . . . ?
C2 N1 N2 C37 -75.5(8) . . . . ?
Sn1 N1 N2 C37 101.8(6) . . . . ?
C38 C37 N2 N1 -7.7(10) . . . . ?
C42 C37 N2 N1 172.2(6) . . . . ?
C7 C8 N3 N4 -6.3(12) . . . . ?
C9 C8 N3 N4 175.8(6) . . . . ?
C7 C8 N3 Sn2 173.1(7) . . . . ?
C9 C8 N3 Sn2 -4.8(8) . . . . ?
C8 N3 N4 C47 70.7(9) . . . . ?
Sn2 N3 N4 C47 -108.6(6) . . . . ?
C48 C47 N4 N3 8.9(10) . . . . ?
C52 C47 N4 N3 -172.0(6) . . . . ?
C13 C14 N5 N6 -3.0(11) . . . . ?
C15 C14 N5 N6 -178.1(6) . . . . ?
C13 C14 N5 Sn3 -179.5(6) . . . . ?
C15 C14 N5 Sn3 5.4(8) . . . . ?
C14 N5 N6 C57 78.5(8) . . . . ?
Sn3 N5 N6 C57 -105.4(6) . . . . ?
C58 C57 N6 N5 -5.7(10) . . . . ?
C62 C57 N6 N5 175.5(6) . . . . ?
C19 C20 N7 N8 2.8(11) . . . . ?
C21 C20 N7 N8 -179.0(6) . . . . ?
C19 C20 N7 Sn4 177.5(6) . . . . ?
C21 C20 N7 Sn4 -4.2(8) . . . . ?
C20 N7 N8 C46 -90.4(8) . . . . ?
Sn4 N7 N8 C46 95.5(6) . . . . ?
C45 C46 N8 N7 1.5(10) . . . . ?
C41 C46 N8 N7 -177.6(6) . . . . ?
C25 C26 N9 N10 -3.0(13) . . . . ?
C27 C26 N9 N10 -179.4(7) . . . . ?
C25 C26 N9 Sn5 -178.8(7) . . . . ?
C27 C26 N9 Sn5 4.8(9) . . . . ?
C55 C56 N10 N9 -5.7(10) . . . . ?
C51 C56 N10 N9 175.6(6) . . . . ?
C26 N9 N10 C56 78.6(9) . . . . ?
Sn5 N9 N10 C56 -106.1(7) . . . . ?
C31 C32 N11 N12 -7.6(14) . . . . ?
C33 C32 N11 N12 178.8(8) . . . . ?
C31 C32 N11 Sn6 169.9(8) . . . . ?
C33 C32 N11 Sn6 -3.8(10) . . . . ?
C65 C66 N12 N11 3.7(11) . . . . ?
C61 C66 N12 N11 -175.7(6) . . . . ?
C32 N11 N12 C66 71.2(10) . . . . ?
Sn6 N11 N12 C66 -105.8(7) . . . . ?
C5 C4 Sn1 N1 -95.7(5) . . . . ?
C3 C4 Sn1 N1 23.2(5) . . . . ?
C6 C4 Sn1 N1 143.2(5) . . . . ?
C5 C4 Sn1 S1 -18.0(5) . . . . ?
C3 C4 Sn1 S1 100.8(5) . . . . ?
C6 C4 Sn1 S1 -139.1(4) . . . . ?
C5 C4 Sn1 S3 177.5(4) . . . . ?
C3 C4 Sn1 S3 -63.6(5) . . . . ?
C6 C4 Sn1 S3 56.4(5) . . . . ?
C5 C4 Sn1 S4 78.4(5) . . . . ?
C3 C4 Sn1 S4 -162.7(4) . . . . ?
C6 C4 Sn1 S4 -42.7(5) . . . . ?
C2 N1 Sn1 C4 -15.1(5) . . . . ?
N2 N1 Sn1 C4 167.4(6) . . . . ?
C2 N1 Sn1 S1 -138.9(5) . . . . ?
N2 N1 Sn1 S1 43.6(5) . . . . ?
C2 N1 Sn1 S3 104.3(5) . . . . ?
N2 N1 Sn1 S3 -73.1(5) . . . . ?
C2 N1 Sn1 S4 -106.3(14) . . . . ?
N2 N1 Sn1 S4 76.3(15) . . . . ?
Sn2 S1 Sn1 C4 125.0(2) . . . . ?
Sn2 S1 Sn1 N1 -161.75(14) . . . . ?
Sn2 S1 Sn1 S3 -70.19(8) . . . . ?
Sn2 S1 Sn1 S4 21.36(6) . . . . ?
Sn3 S3 Sn1 C4 -117.2(2) . . . . ?
Sn3 S3 Sn1 N1 164.78(14) . . . . ?
Sn3 S3 Sn1 S1 77.55(7) . . . . ?
Sn3 S3 Sn1 S4 -12.29(6) . . . . ?
Sn2 S4 Sn1 C4 -142.6(2) . . . . ?
Sn3 S4 Sn1 C4 132.2(2) . . . . ?
Sn2 S4 Sn1 N1 -52.7(14) . . . . ?
Sn3 S4 Sn1 N1 -137.8(14) . . . . ?
Sn2 S4 Sn1 S1 -20.08(6) . . . . ?
Sn3 S4 Sn1 S1 -105.27(6) . . . . ?
Sn2 S4 Sn1 S3 96.75(6) . . . . ?
Sn3 S4 Sn1 S3 11.56(5) . . . . ?
C12 C10 Sn2 N3 87.0(5) . . . . ?
C11 C10 Sn2 N3 -150.6(6) . . . . ?
C9 C10 Sn2 N3 -31.9(5) . . . . ?
C12 C10 Sn2 S1 7.9(6) . . . . ?
C11 C10 Sn2 S1 130.4(5) . . . . ?
C9 C10 Sn2 S1 -111.0(5) . . . . ?
C12 C10 Sn2 S2 167.7(4) . . . . ?
C11 C10 Sn2 S2 -69.8(5) . . . . ?
C9 C10 Sn2 S2 48.8(5) . . . . ?
C12 C10 Sn2 S4 -93.5(5) . . . . ?
C11 C10 Sn2 S4 29.0(6) . . . . ?
C9 C10 Sn2 S4 147.6(4) . . . . ?
C8 N3 Sn2 C10 22.6(5) . . . . ?
N4 N3 Sn2 C10 -158.0(6) . . . . ?
C8 N3 Sn2 S1 146.0(5) . . . . ?
N4 N3 Sn2 S1 -34.7(5) . . . . ?
C8 N3 Sn2 S2 -94.6(5) . . . . ?
N4 N3 Sn2 S2 84.7(5) . . . . ?
C8 N3 Sn2 S4 -151.9(17) . . . . ?
N4 N3 Sn2 S4 27(2) . . . . ?
Sn1 S1 Sn2 C10 -132.7(2) . . . . ?
Sn1 S1 Sn2 N3 154.36(15) . . . . ?
Sn1 S1 Sn2 S2 68.17(8) . . . . ?
Sn1 S1 Sn2 S4 -21.55(6) . . . . ?
Sn3 S2 Sn2 C10 126.4(2) . . . . ?
Sn3 S2 Sn2 N3 -159.62(15) . . . . ?
Sn3 S2 Sn2 S1 -73.29(8) . . . . ?
Sn3 S2 Sn2 S4 16.49(6) . . . . ?
Sn3 S4 Sn2 C10 -132.6(2) . . . . ?
Sn1 S4 Sn2 C10 143.8(2) . . . . ?
Sn3 S4 Sn2 N3 42(2) . . . . ?
Sn1 S4 Sn2 N3 -42(2) . . . . ?
Sn3 S4 Sn2 S1 103.81(6) . . . . ?
Sn1 S4 Sn2 S1 20.21(6) . . . . ?
Sn3 S4 Sn2 S2 -15.44(5) . . . . ?
Sn1 S4 Sn2 S2 -99.05(6) . . . . ?
C15 C16 Sn3 N5 -21.7(5) . . . . ?
C18 C16 Sn3 N5 98.0(5) . . . . ?
C17 C16 Sn3 N5 -143.0(6) . . . . ?
C15 C16 Sn3 S2 -93.4(5) . . . . ?
C18 C16 Sn3 S2 26.4(6) . . . . ?
C17 C16 Sn3 S2 145.3(5) . . . . ?
C15 C16 Sn3 S3 69.2(5) . . . . ?
C18 C16 Sn3 S3 -171.1(5) . . . . ?
C17 C16 Sn3 S3 -52.2(6) . . . . ?
C15 C16 Sn3 S4 167.8(5) . . . . ?
C18 C16 Sn3 S4 -72.5(5) . . . . ?
C17 C16 Sn3 S4 46.4(6) . . . . ?
C14 N5 Sn3 C16 10.1(5) . . . . ?
N6 N5 Sn3 C16 -166.1(6) . . . . ?
C14 N5 Sn3 S2 142.6(5) . . . . ?
N6 N5 Sn3 S2 -33.7(5) . . . . ?
C14 N5 Sn3 S3 -107.1(5) . . . . ?
N6 N5 Sn3 S3 76.6(5) . . . . ?
C14 N5 Sn3 S4 88.7(11) . . . . ?
N6 N5 Sn3 S4 -87.5(10) . . . . ?
Sn2 S2 Sn3 C16 -120.4(2) . . . . ?
Sn2 S2 Sn3 N5 171.23(15) . . . . ?
Sn2 S2 Sn3 S3 76.06(7) . . . . ?
Sn2 S2 Sn3 S4 -16.42(6) . . . . ?
Sn1 S3 Sn3 C16 116.0(2) . . . . ?
Sn1 S3 Sn3 N5 -165.07(16) . . . . ?
Sn1 S3 Sn3 S2 -78.40(7) . . . . ?
Sn1 S3 Sn3 S4 12.35(6) . . . . ?
Sn2 S4 Sn3 C16 145.6(2) . . . . ?
Sn1 S4 Sn3 C16 -130.7(2) . . . . ?
Sn2 S4 Sn3 N5 69.0(9) . . . . ?
Sn1 S4 Sn3 N5 152.6(9) . . . . ?
Sn2 S4 Sn3 S2 15.54(5) . . . . ?
Sn1 S4 Sn3 S2 99.16(6) . . . . ?
Sn2 S4 Sn3 S3 -95.25(6) . . . . ?
Sn1 S4 Sn3 S3 -11.62(5) . . . . ?
C23 C22 Sn4 N7 -101.8(5) . . . . ?
C24 C22 Sn4 N7 137.5(5) . . . . ?
C21 C22 Sn4 N7 16.8(4) . . . . ?
C23 C22 Sn4 S5 166.7(4) . . . . ?
C24 C22 Sn4 S5 46.0(5) . . . . ?
C21 C22 Sn4 S5 -74.6(5) . . . . ?
C23 C22 Sn4 S7 -23.1(5) . . . . ?
C24 C22 Sn4 S7 -143.8(4) . . . . ?
C21 C22 Sn4 S7 95.5(5) . . . . ?
C23 C22 Sn4 S8 70.6(4) . . . . ?
C24 C22 Sn4 S8 -50.1(5) . . . . ?
C21 C22 Sn4 S8 -170.8(4) . . . . ?
C20 N7 Sn4 C22 -8.0(5) . . . . ?
N8 N7 Sn4 C22 166.5(5) . . . . ?
C20 N7 Sn4 S5 111.6(5) . . . . ?
N8 N7 Sn4 S5 -74.0(5) . . . . ?
C20 N7 Sn4 S7 -134.5(5) . . . . ?
N8 N7 Sn4 S7 39.9(5) . . . . ?
C20 N7 Sn4 S8 -69.6(13) . . . . ?
N8 N7 Sn4 S8 104.8(10) . . . . ?
Sn5 S5 Sn4 C22 -111.6(2) . . . . ?
Sn5 S5 Sn4 N7 167.38(15) . . . . ?
Sn5 S5 Sn4 S7 77.20(7) . . . . ?
Sn5 S5 Sn4 S8 -12.44(6) . . . . ?
Sn6 S7 Sn4 C22 116.1(2) . . . . ?
Sn6 S7 Sn4 N7 -169.52(15) . . . . ?
Sn6 S7 Sn4 S5 -73.23(8) . . . . ?
Sn6 S7 Sn4 S8 18.17(6) . . . . ?
Sn6 S8 Sn4 C22 -142.46(18) . . . . ?
Sn5 S8 Sn4 C22 132.51(18) . . . . ?
Sn6 S8 Sn4 N7 -82.0(10) . . . . ?
Sn5 S8 Sn4 N7 -167.0(10) . . . . ?
Sn6 S8 Sn4 S5 96.82(6) . . . . ?
Sn5 S8 Sn4 S5 11.78(6) . . . . ?
Sn6 S8 Sn4 S7 -17.24(6) . . . . ?
Sn5 S8 Sn4 S7 -102.28(6) . . . . ?
C27 C28 Sn5 N9 -24.4(5) . . . . ?
C30 C28 Sn5 N9 94.6(5) . . . . ?
C29 C28 Sn5 N9 -145.3(6) . . . . ?
C27 C28 Sn5 S6 -96.3(6) . . . . ?
C30 C28 Sn5 S6 22.8(6) . . . . ?
C29 C28 Sn5 S6 142.8(5) . . . . ?
C27 C28 Sn5 S5 65.6(6) . . . . ?
C30 C28 Sn5 S5 -175.3(4) . . . . ?
C29 C28 Sn5 S5 -55.3(6) . . . . ?
C27 C28 Sn5 S8 165.1(5) . . . . ?
C30 C28 Sn5 S8 -75.9(5) . . . . ?
C29 C28 Sn5 S8 44.2(6) . . . . ?
C26 N9 Sn5 C28 12.1(6) . . . . ?
N10 N9 Sn5 C28 -163.4(6) . . . . ?
C26 N9 Sn5 S6 142.0(6) . . . . ?
N10 N9 Sn5 S6 -33.5(6) . . . . ?
C26 N9 Sn5 S5 -106.8(6) . . . . ?
N10 N9 Sn5 S5 77.8(6) . . . . ?
C26 N9 Sn5 S8 91.2(11) . . . . ?
N10 N9 Sn5 S8 -84.2(10) . . . . ?
Sn6 S6 Sn5 C28 -120.2(3) . . . . ?
Sn6 S6 Sn5 N9 171.22(16) . . . . ?
Sn6 S6 Sn5 S5 76.74(7) . . . . ?
Sn6 S6 Sn5 S8 -16.15(6) . . . . ?
Sn4 S5 Sn5 C28 117.0(2) . . . . ?
Sn4 S5 Sn5 N9 -164.45(16) . . . . ?
Sn4 S5 Sn5 S6 -78.61(7) . . . . ?
Sn4 S5 Sn5 S8 12.62(6) . . . . ?
Sn6 S8 Sn5 C28 142.9(2) . . . . ?
Sn4 S8 Sn5 C28 -132.6(2) . . . . ?
Sn6 S8 Sn5 N9 65.7(9) . . . . ?
Sn4 S8 Sn5 N9 150.3(9) . . . . ?
Sn6 S8 Sn5 S6 15.38(6) . . . . ?
Sn4 S8 Sn5 S6 99.96(6) . . . . ?
Sn6 S8 Sn5 S5 -96.39(6) . . . . ?
Sn4 S8 Sn5 S5 -11.81(6) . . . . ?
C36 C34 Sn6 N11 85.8(6) . . . . ?
C35 C34 Sn6 N11 -150.6(7) . . . . ?
C33 C34 Sn6 N11 -33.6(6) . . . . ?
C36 C34 Sn6 S7 6.2(7) . . . . ?
C35 C34 Sn6 S7 129.8(6) . . . . ?
C33 C34 Sn6 S7 -113.2(6) . . . . ?
C36 C34 Sn6 S6 165.7(5) . . . . ?
C35 C34 Sn6 S6 -70.7(6) . . . . ?
C33 C34 Sn6 S6 46.3(7) . . . . ?
C36 C34 Sn6 S8 -97.1(6) . . . . ?
C35 C34 Sn6 S8 26.5(7) . . . . ?
C33 C34 Sn6 S8 143.5(6) . . . . ?
C32 N11 Sn6 C34 23.4(6) . . . . ?
N12 N11 Sn6 C34 -159.3(7) . . . . ?
C32 N11 Sn6 S7 152.5(6) . . . . ?
N12 N11 Sn6 S7 -30.3(6) . . . . ?
C32 N11 Sn6 S6 -91.3(6) . . . . ?
N12 N11 Sn6 S6 85.9(6) . . . . ?
C32 N11 Sn6 S8 -100(3) . . . . ?
N12 N11 Sn6 S8 77(3) . . . . ?
Sn4 S7 Sn6 C34 -128.8(3) . . . . ?
Sn4 S7 Sn6 N11 158.23(16) . . . . ?
Sn4 S7 Sn6 S6 72.23(8) . . . . ?
Sn4 S7 Sn6 S8 -18.56(6) . . . . ?
Sn5 S6 Sn6 C34 123.2(2) . . . . ?
Sn5 S6 Sn6 N11 -163.20(15) . . . . ?
Sn5 S6 Sn6 S7 -74.71(7) . . . . ?
Sn5 S6 Sn6 S8 16.27(6) . . . . ?
Sn5 S8 Sn6 C34 -129.3(3) . . . . ?
Sn4 S8 Sn6 C34 147.2(3) . . . . ?
Sn5 S8 Sn6 N11 -6(3) . . . . ?
Sn4 S8 Sn6 N11 -90(3) . . . . ?
Sn5 S8 Sn6 S7 100.85(6) . . . . ?
Sn4 S8 Sn6 S7 17.41(6) . . . . ?
Sn5 S8 Sn6 S6 -15.32(6) . . . . ?
Sn4 S8 Sn6 S6 -98.77(6) . . . . ?
O3A C09A N03A C07A -17(5) . . . . ?
O3A C09A N03A C08A 165(2) . . . . ?
O3B C09B N03B C07B -171(6) . . . . ?
O3B C09B N03B C08B 0(5) . . . . ?
Cl5 Sn8 Cl6B Cl4 56.2(4) . . . . ?
Cl6A Sn8 Cl6B Cl4 110.2(2) . . . . ?
Cl5 Sn8 Cl4 Cl6B -148.5(3) . . . . ?
Cl6A Sn8 Cl4 Cl6B -53.6(3) . . . . ?
