#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/46/2214655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214655
loop_
_publ_author_name
'Jun-Hong Zhang'
'Chun-Lin Ma'
'Ru-Fen Zhang'
_publ_section_title
;[μ₂-2,5-Dimercapto-1,3,4-thiadiazole(2--)-κ²N:N]bis(μ₂-methanolato)-μ₃-oxido-tris[bis(4-fluorobenzyl)tin(IV)]
 benzene hemisolvate
;
_journal_coeditor_code           GG2020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2161
_journal_page_last               m2161
_journal_paper_doi               10.1107/S1600536807033715
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Sn3 (C7 H7 F)6 (C H3 O)2 (C2 N2 S3) O], 0.5C6 H6'
_chemical_formula_moiety         'C46 H48 F6 N2 O3 S3 Sn3, 0.5(C6 H6)'
_chemical_formula_sum            'C49 H51 F6 N2 O3 S3 Sn3'
_chemical_formula_weight         1276.12
_chemical_melting_point          356
_chemical_name_systematic
;
[μ₂-2,5-Dimercapto-1,3,4-thiadiazole(2-)-κ²N:N]bis(μ₂-
methanolato)-μ₃-oxido-tris[bis(4-fluorobenzyl)tin(IV)] benzene hemisolvate
;
_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                 129.394(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3309(9)
_cell_length_b                   45.937(4)
_cell_length_c                   13.5763(8)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.77
_cell_volume                     4979.1(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51752
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.7514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.123P)²+12.502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8279
_reflns_number_total             9782
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214655
_cod_database_fobs_code          2214655
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Sn Sn1 1.09057(6) 0.872437(11) 0.26253(5) 0.04148(16) Uani d . 1
Sn Sn2 0.99142(6) 0.942464(10) 0.27698(4) 0.03669(15) Uani d . 1
Sn Sn3 0.68330(6) 0.880017(10) 0.12982(5) 0.03655(15) Uani d . 1
S S1 0.2941(3) 0.90904(5) 0.0062(3) 0.0677(6) Uani d . 1
S S2 0.4469(3) 0.96904(4) 0.1112(2) 0.0548(5) Uani d . 1
S S3 0.7698(3) 1.00416(5) 0.2581(2) 0.0594(5) Uani d . 1
F F1 0.8398(10) 0.88068(14) 0.6454(7) 0.094(2) Uani d . 1
F F2 0.5363(10) 0.91417(15) -0.3438(5) 0.104(2) Uani d . 1
F F3 0.7676(14) 0.74570(16) 0.3886(12) 0.152(4) Uani d . 1
F F4 0.2991(11) 0.76864(14) -0.2917(7) 0.112(3) Uani d . 1
F F5 0.9696(12) 0.77323(17) -0.1815(9) 0.125(3) Uani d . 1
F F6 1.5752(11) 0.75227(17) 0.4952(8) 0.120(3) Uani d . 1
O O1 0.9093(5) 0.90072(10) 0.2213(4) 0.0384(10) Uani d . 1
O O2 1.1931(6) 0.91524(11) 0.3167(5) 0.0492(13) Uani d . 1
O O3 0.8669(6) 0.84801(11) 0.1676(5) 0.0456(12) Uani d . 1
N N1 0.6135(7) 0.92511(12) 0.1374(6) 0.0386(13) Uani d . 1
N N2 0.7269(7) 0.94780(12) 0.1975(5) 0.0380(12) Uani d . 1
C C1 0.4561(10) 0.93234(17) 0.0851(8) 0.0454(17) Uani d . 1
C C2 0.6593(9) 0.97345(16) 0.1925(7) 0.0440(16) Uani d . 1
C C3 1.3556(10) 0.9245(2) 0.3585(10) 0.065(2) Uani d . 1
H H3A 1.4285 0.9080 0.3885 0.097 Uiso calc R 1
H H3B 1.4033 0.9385 0.4262 0.097 Uiso calc R 1
H H3C 1.3423 0.9333 0.2883 0.097 Uiso calc R 1
C C4 0.8373(12) 0.81699(16) 0.1369(8) 0.056(2) Uani d . 1
H H4A 0.8231 0.8135 0.0608 0.084 Uiso calc R 1
H H4B 0.7381 0.8111 0.1236 0.084 Uiso calc R 1
H H4C 0.9314 0.8060 0.2061 0.084 Uiso calc R 1
C C5 1.1099(11) 0.95023(19) 0.4733(7) 0.054(2) Uani d . 1
H H5A 1.2292 0.9467 0.5247 0.065 Uiso calc R 1
H H5B 1.0943 0.9705 0.4841 0.065 Uiso calc R 1
C C6 1.0403(9) 0.93103(17) 0.5198(6) 0.0423(16) Uani d . 1
C C7 0.8973(11) 0.93993(18) 0.5021(8) 0.0502(18) Uani d . 1
H H7 0.8468 0.9576 0.4622 0.060 Uiso calc R 1
C C8 0.8298(12) 0.9226(2) 0.5436(9) 0.063(2) Uani d . 1
H H8 0.7330 0.9284 0.5294 0.076 Uiso calc R 1
C C9 0.9057(13) 0.8974(2) 0.6044(8) 0.062(2) Uani d . 1
C C10 1.0485(13) 0.8888(2) 0.6276(8) 0.064(2) Uani d . 1
H H10 1.1011 0.8716 0.6716 0.077 Uiso calc R 1
C C11 1.1143(10) 0.9055(2) 0.5860(7) 0.056(2) Uani d . 1
H H11 1.2126 0.8995 0.6029 0.067 Uiso calc R 1
C C12 0.9649(11) 0.96861(18) 0.1346(7) 0.0516(19) Uani d . 1
H H12A 0.9217 0.9876 0.1320 0.062 Uiso calc R 1
H H12B 1.0741 0.9714 0.1574 0.062 Uiso calc R 1
C C13 0.8495(9) 0.95493(15) 0.0050(7) 0.0399(15) Uani d . 1
C C14 0.9149(11) 0.9391(2) -0.0428(8) 0.057(2) Uani d . 1
H H14 1.0302 0.9375 0.0051 0.068 Uiso calc R 1
C C15 0.8075(14) 0.9260(2) -0.1618(9) 0.068(3) Uani d . 1
H H15 0.8498 0.9159 -0.1955 0.082 Uiso calc R 1
C C16 0.6388(13) 0.9280(2) -0.2283(7) 0.061(2) Uani d . 1
C C17 0.5720(11) 0.94291(17) -0.1855(8) 0.053(2) Uani d . 1
H H17 0.4564 0.9443 -0.2338 0.064 Uiso calc R 1
C C18 0.6791(10) 0.95621(16) -0.0677(7) 0.0450(17) Uani d . 1
H H18 0.6337 0.9664 -0.0368 0.054 Uiso calc R 1
C C19 0.6611(15) 0.8640(2) 0.2674(11) 0.070(3) Uani d . 1
H H19A 0.7386 0.8749 0.3458 0.084 Uiso calc R 1
H H19B 0.5489 0.8684 0.2364 0.084 Uiso calc R 1
C C20 0.6921(10) 0.83251(17) 0.2988(7) 0.0452(17) Uani d . 1
C C21 0.5731(12) 0.8119(2) 0.2202(9) 0.067(2) Uani d . 1
H H21 0.4712 0.8178 0.1447 0.081 Uiso calc R 1
C C22 0.5989(17) 0.7829(2) 0.2487(14) 0.086(3) Uani d . 1
H H22 0.5172 0.7693 0.1928 0.104 Uiso calc R 1
C C23 0.7414(18) 0.7745(2) 0.3566(15) 0.084(3) Uani d . 1
C C24 0.8651(14) 0.7927(3) 0.4403(12) 0.082(3) Uani d . 1
H H24 0.9641 0.7858 0.5157 0.099 Uiso calc R 1
C C25 0.8414(11) 0.8229(2) 0.4110(9) 0.069(3) Uani d . 1
H H25 0.9257 0.8361 0.4669 0.082 Uiso calc R 1
C C26 0.5420(11) 0.87894(17) -0.0712(7) 0.0494(18) Uani d . 1
H H26A 0.4479 0.8922 -0.1101 0.059 Uiso calc R 1
H H26B 0.6118 0.8860 -0.0907 0.059 Uiso calc R 1
C C27 0.4760(9) 0.84916(16) -0.1307(7) 0.0440(16) Uani d . 1
C C28 0.5399(12) 0.8352(2) -0.1822(8) 0.058(2) Uani d . 1
H H28 0.6229 0.8440 -0.1798 0.069 Uiso calc R 1
C C29 0.4788(13) 0.8078(2) -0.2377(8) 0.066(2) Uani d . 1
H H29 0.5196 0.7984 -0.2737 0.079 Uiso calc R 1
C C30 0.3596(15) 0.7950(2) -0.2388(9) 0.073(3) Uani d . 1
C C31 0.2951(13) 0.8087(2) -0.1873(9) 0.069(2) Uani d . 1
H H31 0.2128 0.7997 -0.1891 0.082 Uiso calc R 1
C C32 0.3555(10) 0.83586(18) -0.1331(8) 0.0534(19) Uani d . 1
H H32 0.3136 0.8453 -0.0979 0.064 Uiso calc R 1
C C33 1.1616(14) 0.8670(2) 0.1472(10) 0.0653(18) Uani d . 1
H H33A 1.1257 0.8843 0.0947 0.078 Uiso calc R 1
H H33B 1.2830 0.8668 0.2038 0.078 Uiso calc R 1
C C34 1.1027(13) 0.8414(2) 0.0609(10) 0.0653(18) Uani d . 1
C C35 1.1589(13) 0.8136(2) 0.1060(9) 0.066(2) Uani d . 1
H H35 1.2299 0.8102 0.1934 0.079 Uiso calc R 1
C C36 1.1128(14) 0.7909(2) 0.0253(11) 0.074(3) Uani d . 1
H H36 1.1493 0.7721 0.0569 0.089 Uiso calc R 1
C C37 1.0143(14) 0.7959(2) -0.0998(11) 0.073(3) Uani d . 1
C C38 0.9535(16) 0.8222(3) -0.1497(11) 0.089(3) Uani d . 1
H H38 0.8808 0.8249 -0.2375 0.107 Uiso calc R 1
C C39 1.0005(14) 0.8453(2) -0.0687(10) 0.072(3) Uani d . 1
H H39 0.9623 0.8639 -0.1024 0.087 Uiso calc R 1
C C40 1.2385(11) 0.8535(2) 0.4489(8) 0.060(2) Uani d . 1
H H40A 1.3207 0.8676 0.5105 0.072 Uiso calc R 1
H H40B 1.1664 0.8490 0.4695 0.072 Uiso calc R 1
C C41 1.3267(10) 0.82649(17) 0.4604(7) 0.0479(17) Uani d . 1
C C42 1.4822(11) 0.8276(2) 0.4905(9) 0.062(2) Uani d . 1
H H42 1.5316 0.8456 0.5031 0.075 Uiso calc R 1
C C43 1.5658(13) 0.8028(3) 0.5021(10) 0.077(3) Uani d . 1
H H43 1.6709 0.8040 0.5236 0.092 Uiso calc R 1
C C44 1.4915(17) 0.7767(3) 0.4816(10) 0.080(3) Uani d . 1
C C45 1.3412(15) 0.7739(2) 0.4501(10) 0.079(3) Uani d . 1
H H45 1.2937 0.7556 0.4359 0.095 Uiso calc R 1
C C46 1.2565(12) 0.7988(2) 0.4388(8) 0.062(2) Uani d . 1
H H46 1.1511 0.7971 0.4164 0.074 Uiso calc R 1
C C47 0.5586(14) 1.0005(2) 0.4335(10) 0.069(3) Uani d . 1
H H47 0.5976 1.0009 0.3878 0.082 Uiso calc R 1
C C48 0.6669(13) 0.99371(17) 0.5618(10) 0.060(2) Uani d . 1
H H48 0.7787 0.9895 0.6031 0.072 Uiso calc R 1
C C49 0.6062(14) 0.9934(2) 0.6267(9) 0.070(3) Uani d . 1
H H49 0.6780 0.9889 0.7131 0.084 Uiso calc R 1
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O3 . . 73.36(18) no
O1 Sn1 C33 . . 123.9(3) ?
O3 Sn1 C33 . . 104.1(3) ?
O1 Sn1 O2 . . 71.11(18) no
O3 Sn1 O2 . . 144.2(2) no
C33 Sn1 O2 . . 92.0(3) ?
O1 Sn1 C40 . . 115.1(3) ?
O3 Sn1 C40 . . 100.9(3) ?
C33 Sn1 C40 . . 120.1(4) no
O2 Sn1 C40 . . 98.1(3) ?
O1 Sn2 C12 . . 114.1(3) ?
O1 Sn2 C5 . . 113.1(3) ?
C12 Sn2 C5 . . 132.4(3) no
O1 Sn2 O2 . . 70.13(18) no
C12 Sn2 O2 . . 95.7(3) ?
C5 Sn2 O2 . . 94.9(3) ?
O1 Sn2 N2 . . 80.20(19) no
C12 Sn2 N2 . . 95.0(3) ?
C5 Sn2 N2 . . 98.1(3) ?
O2 Sn2 N2 . . 150.29(19) no
O1 Sn3 C26 . . 112.2(3) ?
O1 Sn3 C19 . . 109.9(4) ?
C26 Sn3 C19 . . 137.9(4) no
O1 Sn3 O3 . . 71.67(18) ?
C26 Sn3 O3 . . 94.1(3) ?
C19 Sn3 O3 . . 97.0(3) ?
O1 Sn3 N1 . . 79.50(19) no
C26 Sn3 N1 . . 95.9(3) ?
C19 Sn3 N1 . . 93.6(3) ?
O3 Sn3 N1 . . 151.2(2) no
C2 S2 C1 . . 91.9(4) ?
Sn2 O1 Sn1 . . 113.8(2) ?
Sn2 O1 Sn3 . . 134.9(2) ?
Sn1 O1 Sn3 . . 111.3(2) ?
C3 O2 Sn1 . . 127.1(5) ?
C3 O2 Sn2 . . 127.8(5) ?
Sn1 O2 Sn2 . . 104.8(2) ?
C4 O3 Sn1 . . 129.8(5) ?
C4 O3 Sn3 . . 126.5(5) ?
Sn1 O3 Sn3 . . 103.6(2) ?
C1 N1 N2 . . 114.5(6) ?
C1 N1 Sn3 . . 121.9(5) ?
N2 N1 Sn3 . . 123.6(4) ?
C2 N2 N1 . . 114.3(6) ?
C2 N2 Sn2 . . 123.9(5) ?
N1 N2 Sn2 . . 121.5(4) ?
N1 C1 S1 . . 124.3(6) ?
N1 C1 S2 . . 109.7(5) ?
S1 C1 S2 . . 126.0(5) ?
N2 C2 S3 . . 123.6(6) ?
N2 C2 S2 . . 109.6(5) ?
S3 C2 S2 . . 126.8(4) ?
O2 C3 H3A . . 109.5 ?
O2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
O2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
O3 C4 H4A . . 109.5 ?
O3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
O3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 Sn2 . . 112.1(5) ?
C6 C5 H5A . . 109.2 ?
Sn2 C5 H5A . . 109.2 ?
C6 C5 H5B . . 109.2 ?
Sn2 C5 H5B . . 109.2 ?
H5A C5 H5B . . 107.9 ?
C11 C6 C7 . . 116.7(7) ?
C11 C6 C5 . . 123.9(7) ?
C7 C6 C5 . . 119.3(7) ?
C8 C7 C6 . . 120.6(8) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C9 C8 C7 . . 119.6(9) ?
C9 C8 H8 . . 120.2 ?
C7 C8 H8 . . 120.2 ?
C8 C9 C10 . . 121.1(8) ?
C8 C9 F1 . . 119.3(9) ?
C10 C9 F1 . . 119.6(9) ?
C9 C10 C11 . . 119.6(9) ?
C9 C10 H10 . . 120.2 ?
C11 C10 H10 . . 120.2 ?
C10 C11 C6 . . 122.3(8) ?
C10 C11 H11 . . 118.9 ?
C6 C11 H11 . . 118.9 ?
C13 C12 Sn2 . . 112.0(5) ?
C13 C12 H12A . . 109.2 ?
Sn2 C12 H12A . . 109.2 ?
C13 C12 H12B . . 109.2 ?
Sn2 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C18 C13 C14 . . 117.8(7) ?
C18 C13 C12 . . 122.0(7) ?
C14 C13 C12 . . 120.1(7) ?
C15 C14 C13 . . 120.0(8) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 C14 . . 118.7(8) ?
C16 C15 H15 . . 120.7 ?
C14 C15 H15 . . 120.7 ?
C17 C16 C15 . . 122.8(8) ?
C17 C16 F2 . . 119.8(9) ?
C15 C16 F2 . . 117.4(9) ?
C16 C17 C18 . . 118.3(8) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C13 C18 C17 . . 122.3(7) ?
C13 C18 H18 . . 118.8 ?
C17 C18 H18 . . 118.8 ?
C20 C19 Sn3 . . 117.4(6) ?
C20 C19 H19A . . 108.0 ?
Sn3 C19 H19A . . 108.0 ?
C20 C19 H19B . . 108.0 ?
Sn3 C19 H19B . . 108.0 ?
H19A C19 H19B . . 107.2 ?
C21 C20 C25 . . 117.3(8) ?
C21 C20 C19 . . 121.8(9) ?
C25 C20 C19 . . 121.0(8) ?
C22 C21 C20 . . 122.4(10) ?
C22 C21 H21 . . 118.8 ?
C20 C21 H21 . . 118.8 ?
C23 C22 C21 . . 118.6(11) ?
C23 C22 H22 . . 120.7 ?
C21 C22 H22 . . 120.7 ?
C22 C23 C24 . . 124.0(10) ?
C22 C23 F3 . . 119.5(13) ?
C24 C23 F3 . . 116.5(13) ?
C23 C24 C25 . . 118.1(10) ?
C23 C24 H24 . . 121.0 ?
C25 C24 H24 . . 121.0 ?
C20 C25 C24 . . 119.6(9) ?
C20 C25 H25 . . 120.2 ?
C24 C25 H25 . . 120.2 ?
C27 C26 Sn3 . . 114.6(5) ?
C27 C26 H26A . . 108.6 ?
Sn3 C26 H26A . . 108.6 ?
C27 C26 H26B . . 108.6 ?
Sn3 C26 H26B . . 108.6 ?
H26A C26 H26B . . 107.6 ?
C32 C27 C28 . . 119.9(8) ?
C32 C27 C26 . . 120.7(7) ?
C28 C27 C26 . . 119.4(7) ?
C27 C28 C29 . . 119.6(9) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C30 C29 C28 . . 119.6(9) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
F4 C30 C29 . . 120.6(10) ?
F4 C30 C31 . . 118.0(11) ?
C29 C30 C31 . . 121.4(9) ?
C32 C31 C30 . . 118.7(9) ?
C32 C31 H31 . . 120.7 ?
C30 C31 H31 . . 120.7 ?
C27 C32 C31 . . 120.9(9) ?
C27 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C34 C33 Sn1 . . 120.9(6) ?
C34 C33 H33A . . 107.1 ?
Sn1 C33 H33A . . 107.1 ?
C34 C33 H33B . . 107.1 ?
Sn1 C33 H33B . . 107.1 ?
H33A C33 H33B . . 106.8 ?
C39 C34 C35 . . 117.0(9) ?
C39 C34 C33 . . 120.3(9) ?
C35 C34 C33 . . 122.5(10) ?
C36 C35 C34 . . 121.4(9) ?
C36 C35 H35 . . 119.3 ?
C34 C35 H35 . . 119.3 ?
C37 C36 C35 . . 119.1(9) ?
C37 C36 H36 . . 120.4 ?
C35 C36 H36 . . 120.4 ?
C38 C37 C36 . . 122.5(10) ?
C38 C37 F5 . . 118.1(11) ?
C36 C37 F5 . . 119.4(11) ?
C37 C38 C39 . . 118.6(10) ?
C37 C38 H38 . . 120.7 ?
C39 C38 H38 . . 120.7 ?
C34 C39 C38 . . 121.3(10) ?
C34 C39 H39 . . 119.3 ?
C38 C39 H39 . . 119.3 ?
C41 C40 Sn1 . . 113.2(5) ?
C41 C40 H40A . . 108.9 ?
Sn1 C40 H40A . . 108.9 ?
C41 C40 H40B . . 108.9 ?
Sn1 C40 H40B . . 108.9 ?
H40A C40 H40B . . 107.8 ?
C42 C41 C46 . . 116.4(8) ?
C42 C41 C40 . . 121.3(8) ?
C46 C41 C40 . . 122.3(8) ?
C43 C42 C41 . . 122.0(9) ?
C43 C42 H42 . . 119.0 ?
C41 C42 H42 . . 119.0 ?
C44 C43 C42 . . 118.4(10) ?
C44 C43 H43 . . 120.8 ?
C42 C43 H43 . . 120.8 ?
C45 C44 C43 . . 123.2(10) ?
C45 C44 F6 . . 118.4(12) ?
C43 C44 F6 . . 118.5(12) ?
C44 C45 C46 . . 118.7(10) ?
C44 C45 H45 . . 120.7 ?
C46 C45 H45 . . 120.7 ?
C45 C46 C41 . . 121.3(9) ?
C45 C46 H46 . . 119.3 ?
C41 C46 H46 . . 119.3 ?
C49 C47 C48 3_676 . 120.2(9) ?
C49 C47 H47 3_676 . 119.9 ?
C48 C47 H47 . . 119.9 ?
C49 C48 C47 . . 118.7(9) ?
C49 C48 H48 . . 120.7 ?
C47 C48 H48 . . 120.7 ?
C48 C49 C47 . 3_676 121.1(9) ?
C48 C49 H49 . . 119.4 ?
C47 C49 H49 3_676 . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.044(4) no
Sn1 O3 . 2.116(5) no
Sn1 C33 . 2.125(8) ?
Sn1 O2 . 2.131(5) no
Sn1 C40 . 2.142(9) ?
Sn2 O1 . 2.038(5) no
Sn2 C12 . 2.141(7) ?
Sn2 C5 . 2.142(7) ?
Sn2 O2 . 2.184(5) no
Sn2 N2 . 2.225(6) no
Sn3 O1 . 2.054(4) no
Sn3 C26 . 2.127(8) ?
Sn3 C19 . 2.150(8) ?
Sn3 O3 . 2.188(5) no
Sn3 N1 . 2.217(5) no
S1 C1 . 1.679(8) ?
S2 C2 . 1.732(8) ?
S2 C1 . 1.738(8) ?
S3 C2 . 1.672(8) ?
F1 C9 . 1.358(10) ?
F2 C16 . 1.370(10) ?
F3 C23 . 1.367(12) ?
F4 C30 . 1.342(11) ?
F5 C37 . 1.371(11) ?
F6 C44 . 1.357(11) ?
O2 C3 . 1.454(9) ?
O3 C4 . 1.462(9) ?
N1 C1 . 1.339(9) ?
N1 N2 . 1.382(8) ?
N2 C2 . 1.349(9) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.506(11) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C11 . 1.376(12) ?
C6 C7 . 1.399(11) ?
C7 C8 . 1.390(12) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.348(13) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.357(14) ?
C10 C11 . 1.363(13) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.500(11) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C18 . 1.368(10) ?
C13 C14 . 1.400(10) ?
C14 C15 . 1.391(13) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.366(14) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.338(13) ?
C17 C18 . 1.382(11) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.486(12) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.373(12) ?
C20 C25 . 1.383(12) ?
C21 C22 . 1.366(15) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.312(17) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.334(18) ?
C24 C25 . 1.419(15) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C27 . 1.513(10) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C32 . 1.369(11) ?
C27 C28 . 1.386(11) ?
C28 C29 . 1.394(13) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.357(15) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.386(15) ?
C31 C32 . 1.381(12) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.488(12) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C39 . 1.373(14) ?
C34 C35 . 1.377(13) ?
C35 C36 . 1.360(14) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.334(15) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.331(16) ?
C38 C39 . 1.375(15) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
C40 C41 . 1.487(12) ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 C42 . 1.385(12) ?
C41 C46 . 1.399(12) ?
C42 C43 . 1.375(14) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.353(17) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.330(16) ?
C45 C46 . 1.389(14) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C49 3_676 1.372(15) ?
C47 C48 . 1.381(14) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.368(13) ?
C48 H48 . 0.9300 ?
C49 C47 3_676 1.372(15) ?
C49 H49 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C12 Sn2 O1 Sn1 . . 90.6(3)
C5 Sn2 O1 Sn1 . . -83.6(3)
O2 Sn2 O1 Sn1 . . 3.2(2)
N2 Sn2 O1 Sn1 . . -178.3(3)
C12 Sn2 O1 Sn3 . . -88.3(4)
C5 Sn2 O1 Sn3 . . 97.5(4)
O2 Sn2 O1 Sn3 . . -175.7(4)
N2 Sn2 O1 Sn3 . . 2.8(3)
O3 Sn1 O1 Sn2 . . -178.6(3)
C33 Sn1 O1 Sn2 . . -82.6(4)
O2 Sn1 O1 Sn2 . . -3.3(2)
C40 Sn1 O1 Sn2 . . 87.0(4)
O3 Sn1 O1 Sn3 . . 0.6(2)
C33 Sn1 O1 Sn3 . . 96.6(4)
O2 Sn1 O1 Sn3 . . 175.9(3)
C40 Sn1 O1 Sn3 . . -93.8(4)
C26 Sn3 O1 Sn2 . . 91.4(4)
C19 Sn3 O1 Sn2 . . -90.7(4)
O3 Sn3 O1 Sn2 . . 178.4(4)
N1 Sn3 O1 Sn2 . . -0.7(3)
C26 Sn3 O1 Sn1 . . -87.5(3)
C19 Sn3 O1 Sn1 . . 90.4(3)
O3 Sn3 O1 Sn1 . . -0.6(2)
N1 Sn3 O1 Sn1 . . -179.6(3)
O1 Sn1 O2 C3 . . -171.4(7)
O3 Sn1 O2 C3 . . -163.7(6)
C33 Sn1 O2 C3 . . -46.1(7)
C40 Sn1 O2 C3 . . 74.7(7)
O1 Sn1 O2 Sn2 . . 2.9(2)
O3 Sn1 O2 Sn2 . . 10.6(5)
C33 Sn1 O2 Sn2 . . 128.3(4)
C40 Sn1 O2 Sn2 . . -111.0(3)
O1 Sn2 O2 C3 . . 171.3(7)
C12 Sn2 O2 C3 . . 57.8(7)
C5 Sn2 O2 C3 . . -75.8(7)
N2 Sn2 O2 C3 . . 168.3(6)
O1 Sn2 O2 Sn1 . . -2.9(2)
C12 Sn2 O2 Sn1 . . -116.5(3)
C5 Sn2 O2 Sn1 . . 109.9(3)
N2 Sn2 O2 Sn1 . . -6.0(5)
O1 Sn1 O3 C4 . . -178.4(7)
C33 Sn1 O3 C4 . . 59.9(7)
O2 Sn1 O3 C4 . . 174.0(6)
C40 Sn1 O3 C4 . . -65.2(7)
O1 Sn1 O3 Sn3 . . -0.52(19)
C33 Sn1 O3 Sn3 . . -122.2(3)
O2 Sn1 O3 Sn3 . . -8.1(5)
C40 Sn1 O3 Sn3 . . 112.7(3)
O1 Sn3 O3 C4 . . 178.5(6)
C26 Sn3 O3 C4 . . -69.5(6)
C19 Sn3 O3 C4 . . 69.8(7)
N1 Sn3 O3 C4 . . -179.7(5)
O1 Sn3 O3 Sn1 . . 0.5(2)
C26 Sn3 O3 Sn1 . . 112.6(3)
C19 Sn3 O3 Sn1 . . -108.2(4)
N1 Sn3 O3 Sn1 . . 2.4(6)
O1 Sn3 N1 C1 . . 177.6(6)
C26 Sn3 N1 C1 . . 66.1(6)
C19 Sn3 N1 C1 . . -72.8(6)
O3 Sn3 N1 C1 . . 175.8(5)
O1 Sn3 N1 N2 . . -3.7(5)
C26 Sn3 N1 N2 . . -115.2(5)
C19 Sn3 N1 N2 . . 105.9(6)
O3 Sn3 N1 N2 . . -5.5(8)
C1 N1 N2 C2 . . -0.4(9)
Sn3 N1 N2 C2 . . -179.2(5)
C1 N1 N2 Sn2 . . -174.6(5)
Sn3 N1 N2 Sn2 . . 6.6(7)
O1 Sn2 N2 C2 . . -178.7(6)
C12 Sn2 N2 C2 . . -65.0(6)
C5 Sn2 N2 C2 . . 69.1(6)
O2 Sn2 N2 C2 . . -175.8(5)
O1 Sn2 N2 N1 . . -5.1(5)
C12 Sn2 N2 N1 . . 108.5(5)
C5 Sn2 N2 N1 . . -117.3(5)
O2 Sn2 N2 N1 . . -2.2(8)
N2 N1 C1 S1 . . 179.8(5)
Sn3 N1 C1 S1 . . -1.4(9)
N2 N1 C1 S2 . . 0.0(8)
Sn3 N1 C1 S2 . . 178.8(3)
C2 S2 C1 N1 . . 0.3(6)
C2 S2 C1 S1 . . -179.5(6)
N1 N2 C2 S3 . . 179.9(5)
Sn2 N2 C2 S3 . . -6.1(9)
N1 N2 C2 S2 . . 0.6(8)
Sn2 N2 C2 S2 . . 174.6(3)
C1 S2 C2 N2 . . -0.5(6)
C1 S2 C2 S3 . . -179.7(6)
O1 Sn2 C5 C6 . . -29.7(7)
C12 Sn2 C5 C6 . . 157.5(5)
O2 Sn2 C5 C6 . . -100.2(6)
N2 Sn2 C5 C6 . . 53.1(6)
Sn2 C5 C6 C11 . . 97.7(8)
Sn2 C5 C6 C7 . . -86.0(8)
C11 C6 C7 C8 . . -3.7(12)
C5 C6 C7 C8 . . 179.8(7)
C6 C7 C8 C9 . . 1.8(13)
C7 C8 C9 C10 . . 1.0(14)
C7 C8 C9 F1 . . 179.6(8)
C8 C9 C10 C11 . . -1.7(14)
F1 C9 C10 C11 . . 179.7(8)
C9 C10 C11 C6 . . -0.4(13)
C7 C6 C11 C10 . . 3.0(12)
C5 C6 C11 C10 . . 179.4(7)
O1 Sn2 C12 C13 . . 15.3(7)
C5 Sn2 C12 C13 . . -171.9(5)
O2 Sn2 C12 C13 . . 86.1(6)
N2 Sn2 C12 C13 . . -66.2(6)
Sn2 C12 C13 C18 . . 78.7(8)
Sn2 C12 C13 C14 . . -98.4(8)
C18 C13 C14 C15 . . 1.5(12)
C12 C13 C14 C15 . . 178.6(8)
C13 C14 C15 C16 . . -2.0(14)
C14 C15 C16 C17 . . 2.0(15)
C14 C15 C16 F2 . . -178.3(8)
C15 C16 C17 C18 . . -1.3(13)
F2 C16 C17 C18 . . 178.9(8)
C14 C13 C18 C17 . . -0.9(11)
C12 C13 C18 C17 . . -178.0(7)
C16 C17 C18 C13 . . 0.8(12)
O1 Sn3 C19 C20 . . -101.4(8)
C26 Sn3 C19 C20 . . 75.6(10)
O3 Sn3 C19 C20 . . -28.5(8)
N1 Sn3 C19 C20 . . 178.4(8)
Sn3 C19 C20 C21 . . -78.9(10)
Sn3 C19 C20 C25 . . 102.9(9)
C25 C20 C21 C22 . . -0.8(14)
C19 C20 C21 C22 . . -179.0(9)
C20 C21 C22 C23 . . 1.5(17)
C21 C22 C23 C24 . . -1.0(19)
C21 C22 C23 F3 . . 178.0(10)
C22 C23 C24 C25 . . -0.1(18)
F3 C23 C24 C25 . . -179.1(9)
C21 C20 C25 C24 . . -0.3(13)
C19 C20 C25 C24 . . 177.9(8)
C23 C24 C25 C20 . . 0.8(15)
O1 Sn3 C26 C27 . . 129.7(5)
C19 Sn3 C26 C27 . . -47.3(8)
O3 Sn3 C26 C27 . . 57.9(6)
N1 Sn3 C26 C27 . . -149.2(6)
Sn3 C26 C27 C32 . . 67.6(9)
Sn3 C26 C27 C28 . . -111.9(7)
C32 C27 C28 C29 . . 0.9(12)
C26 C27 C28 C29 . . -179.7(8)
C27 C28 C29 C30 . . -1.0(14)
C28 C29 C30 F4 . . 180.0(9)
C28 C29 C30 C31 . . 0.9(15)
F4 C30 C31 C32 . . -179.6(9)
C29 C30 C31 C32 . . -0.5(15)
C28 C27 C32 C31 . . -0.5(13)
C26 C27 C32 C31 . . -179.9(8)
C30 C31 C32 C27 . . 0.3(14)
O1 Sn1 C33 C34 . . -102.5(9)
O3 Sn1 C33 C34 . . -23.2(10)
O2 Sn1 C33 C34 . . -170.9(9)
C40 Sn1 C33 C34 . . 88.5(10)
Sn1 C33 C34 C39 . . 116.1(9)
Sn1 C33 C34 C35 . . -70.0(12)
C39 C34 C35 C36 . . -1.1(15)
C33 C34 C35 C36 . . -175.1(9)
C34 C35 C36 C37 . . 1.7(16)
C35 C36 C37 C38 . . -2.8(17)
C35 C36 C37 F5 . . 178.9(9)
C36 C37 C38 C39 . . 3.2(19)
F5 C37 C38 C39 . . -178.5(10)
C35 C34 C39 C38 . . 1.5(16)
C33 C34 C39 C38 . . 175.7(10)
C37 C38 C39 C34 . . -2.5(19)
O1 Sn1 C40 C41 . . 160.7(6)
O3 Sn1 C40 C41 . . 84.1(7)
C33 Sn1 C40 C41 . . -29.3(8)
O2 Sn1 C40 C41 . . -126.4(6)
Sn1 C40 C41 C42 . . 86.6(9)
Sn1 C40 C41 C46 . . -91.9(8)
C46 C41 C42 C43 . . -1.8(13)
C40 C41 C42 C43 . . 179.7(8)
C41 C42 C43 C44 . . 1.0(15)
C42 C43 C44 C45 . . 0.3(16)
C42 C43 C44 F6 . . -178.9(9)
C43 C44 C45 C46 . . -0.6(16)
F6 C44 C45 C46 . . 178.6(9)
C44 C45 C46 C41 . . -0.3(15)
C42 C41 C46 C45 . . 1.5(12)
C40 C41 C46 C45 . . 180.0(8)
C49 C47 C48 C49 3_676 . -0.1(15)
C47 C48 C49 C47 . 3_676 0.1(15)
