#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004758.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_7004758
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         'C96 H96 N8 S12 Sn3,2(C H Cl3),3(C6 H6)'
_chemical_formula_sum            'C116 H116 Cl6 N8 S12 Sn3'
_chemical_formula_weight         2575.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.2740(12)
_cell_length_b                   22.2740(12)
_cell_length_c                   13.8830(11)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.34
_cell_volume                     5965.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.8147
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+15.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                5787
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811768n.txt
_cod_data_source_block           comp5m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7004758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Sn1 Sn 0.793203(17) 0.140399(17) 0.26765(2) 0.02174(12) Uani 1 1 d . . .
S1 S 0.68201(6) 0.07725(6) 0.36870(9) 0.0254(3) Uani 1 1 d . . .
S2 S 0.77147(6) 0.22918(6) 0.37310(9) 0.0232(3) Uani 1 1 d . . .
S3 S 0.72987(6) 0.18033(6) 0.13684(9) 0.0268(3) Uani 1 1 d . . .
S4 S 0.88055(6) 0.24639(7) 0.16845(9) 0.0259(3) Uani 1 1 d . . .
N1 N 0.65940(19) 0.16112(19) 0.4815(3) 0.0195(8) Uani 1 1 d . . .
N2 N 0.6667 0.3333 0.4815(5) 0.0205(15) Uani 1 3 d S . .
N3 N 0.8194(2) 0.3099(2) 0.0845(3) 0.0274(9) Uani 1 1 d . . .
N4 N 0.6667 0.3333 0.1065(6) 0.0353(18) Uani 1 3 d S . .
C1 C 0.7000(2) 0.1572(2) 0.4144(3) 0.0216(10) Uani 1 1 d . . .
C2 C 0.6721(2) 0.2286(2) 0.5167(3) 0.0217(10) Uani 1 1 d . . .
H2A H 0.7226 0.2598 0.5251 0.018(12) Uiso 1 1 calc R . .
H2B H 0.6498 0.2223 0.5805 0.020(12) Uiso 1 1 calc R . .
C3 C 0.6442(2) 0.2624(2) 0.4483(3) 0.0209(10) Uani 1 1 d . . .
H3A H 0.6618 0.2638 0.3824 0.016(12) Uiso 1 1 calc R . .
H3B H 0.5929 0.2350 0.4466 0.021(12) Uiso 1 1 calc R . .
C4 C 0.8108(2) 0.2518(3) 0.1242(3) 0.0243(11) Uani 1 1 d . . .
C5 C 0.7603(3) 0.3161(3) 0.0529(3) 0.0275(11) Uani 1 1 d . . .
H5A H 0.7225 0.2701 0.0320 0.036(15) Uiso 1 1 calc R . .
H5B H 0.7741 0.3479 -0.0029 0.021(12) Uiso 1 1 calc R . .
C6 C 0.7342(3) 0.3433(3) 0.1330(4) 0.0336(12) Uani 1 1 d . . .
H6A H 0.7304 0.3183 0.1936 0.037(15) Uiso 1 1 calc R . .
H6B H 0.7672 0.3932 0.1435 0.021(12) Uiso 1 1 calc R . .
C7 C 0.5991(2) 0.1000(2) 0.5239(3) 0.0226(10) Uani 1 1 d . . .
H7A H 0.6018 0.1044 0.5949 0.025(13) Uiso 1 1 calc R . .
H7B H 0.6012 0.0580 0.5066 0.016(11) Uiso 1 1 calc R . .
C8 C 0.5305(2) 0.0911(2) 0.4906(3) 0.0214(10) Uani 1 1 d . . .
C9 C 0.5113(2) 0.0772(2) 0.3944(3) 0.0242(11) Uani 1 1 d . . .
H9 H 0.5428 0.0765 0.3490 0.019(12) Uiso 1 1 calc R . .
C10 C 0.4471(3) 0.0644(3) 0.3641(4) 0.0328(12) Uani 1 1 d . . .
H10 H 0.4345 0.0544 0.2982 0.032(15) Uiso 1 1 calc R . .
C11 C 0.4009(3) 0.0661(3) 0.4289(4) 0.0341(13) Uani 1 1 d . . .
H11 H 0.3564 0.0566 0.4081 0.034(15) Uiso 1 1 calc R . .
C12 C 0.4200(3) 0.0816(3) 0.5231(4) 0.0326(13) Uani 1 1 d . . .
H12 H 0.3886 0.0834 0.5677 0.040(16) Uiso 1 1 calc R . .
C13 C 0.4845(3) 0.0946(2) 0.5546(4) 0.0285(12) Uani 1 1 d . . .
H13 H 0.4972 0.1059 0.6202 0.035(15) Uiso 1 1 calc R . .
C14 C 0.8871(3) 0.3761(3) 0.0842(4) 0.0324(12) Uani 1 1 d . . .
H14A H 0.9219 0.3691 0.1192 0.041(16) Uiso 1 1 calc R . .
H14B H 0.8819 0.4120 0.1190 0.045(17) Uiso 1 1 calc R . .
C15 C 0.9130(2) 0.4013(2) -0.0153(4) 0.0257(11) Uani 1 1 d . . .
C16 C 0.9392(3) 0.3685(3) -0.0715(5) 0.0491(17) Uani 1 1 d . . .
H16 H 0.9399 0.3291 -0.0471 0.053(19) Uiso 1 1 calc R . .
C17 C 0.9636(4) 0.3920(4) -0.1608(6) 0.077(3) Uani 1 1 d . . .
H17 H 0.9815 0.3688 -0.1984 0.10(3) Uiso 1 1 calc R . .
C18 C 0.9632(4) 0.4479(5) -0.1978(5) 0.074(3) Uani 1 1 d . . .
H18 H 0.9816 0.4642 -0.2602 0.07(2) Uiso 1 1 calc R . .
C19 C 0.9364(3) 0.4809(4) -0.1456(5) 0.054(2) Uani 1 1 d . . .
H19 H 0.9348 0.5192 -0.1726 0.048(17) Uiso 1 1 calc R . .
C20 C 0.9116(3) 0.4586(3) -0.0528(4) 0.0348(13) Uani 1 1 d . . .
H20 H 0.8939 0.4821 -0.0156 0.047(17) Uiso 1 1 calc R . .
C21 C 0.7742(3) 0.0527(2) 0.1803(4) 0.0260(11) Uani 1 1 d . . .
C22 C 0.7791(3) 0.0549(3) 0.0809(4) 0.0312(12) Uani 1 1 d . . .
H22 H 0.7899 0.0965 0.0479 0.031(14) Uiso 1 1 calc R . .
C23 C 0.7684(3) -0.0023(3) 0.0290(4) 0.0441(15) Uani 1 1 d . . .
H23 H 0.7726 0.0002 -0.0392 0.06(2) Uiso 1 1 calc R . .
C24 C 0.7518(4) -0.0626(3) 0.0756(5) 0.0527(17) Uani 1 1 d . . .
H24 H 0.7453 -0.1018 0.0397 0.06(2) Uiso 1 1 calc R . .
C25 C 0.7444(4) -0.0670(3) 0.1743(5) 0.0557(18) Uani 1 1 d . . .
H25 H 0.7315 -0.1093 0.2068 0.044(17) Uiso 1 1 calc R . .
C26 C 0.7563(4) -0.0082(3) 0.2258(4) 0.0470(16) Uani 1 1 d . . .
H26 H 0.7518 -0.0107 0.2939 0.06(2) Uiso 1 1 calc R . .
C27 C 0.8704(2) 0.1474(2) 0.3681(3) 0.0255(11) Uani 1 1 d . . .
C28 C 0.9277(3) 0.1466(4) 0.3319(4) 0.0545(19) Uani 1 1 d . . .
H28 H 0.9323 0.1428 0.2646 0.057(19) Uiso 1 1 calc R . .
C29 C 0.9785(4) 0.1515(5) 0.3947(6) 0.086(3) Uani 1 1 d . . .
H29 H 1.0181 0.1512 0.3699 0.14(4) Uiso 1 1 calc R . .
C30 C 0.9718(3) 0.1569(4) 0.4938(5) 0.0546(18) Uani 1 1 d . . .
H30 H 1.0074 0.1616 0.5363 0.07(2) Uiso 1 1 calc R . .
C31 C 0.9148(3) 0.1555(3) 0.5288(4) 0.0388(14) Uani 1 1 d . . .
H31 H 0.9091 0.1573 0.5963 0.027(14) Uiso 1 1 calc R . .
C32 C 0.8647(3) 0.1513(3) 0.4663(4) 0.0355(13) Uani 1 1 d . . .
H32 H 0.8251 0.1512 0.4918 0.025(13) Uiso 1 1 calc R . .
C33 C 0.7761(3) 0.1838(3) 0.6763(4) 0.0406(14) Uani 1 1 d . . .
H33 H 0.7904 0.2072 0.6163 0.049 Uiso 1 1 calc R . .
C34 C 0.7435(3) 0.1124(3) 0.6793(4) 0.0461(15) Uani 1 1 d . . .
H34 H 0.7349 0.0870 0.6210 0.055 Uiso 1 1 calc R . .
C35 C 0.7238(4) 0.0784(4) 0.7637(5) 0.061(2) Uani 1 1 d . . .
H35 H 0.7032 0.0293 0.7655 0.074 Uiso 1 1 calc R . .
C36 C 0.7340(4) 0.1162(6) 0.8499(6) 0.081(3) Uani 1 1 d . . .
H36 H 0.7179 0.0925 0.9095 0.097 Uiso 1 1 calc R . .
C37 C 0.7668(5) 0.1865(5) 0.8471(6) 0.081(3) Uani 1 1 d . . .
H37 H 0.7756 0.2124 0.9049 0.097 Uiso 1 1 calc R . .
C38 C 0.7877(4) 0.2205(4) 0.7576(6) 0.068(2) Uani 1 1 d . . .
H38 H 0.8102 0.2696 0.7549 0.082 Uiso 1 1 calc R . .
C51 C 0.6667 0.3333 0.7435(8) 0.051(3) Uani 1 3 d S . .
H51 H 0.6667 0.3333 0.6715 0.062 Uiso 1 3 calc SR . .
Cl1 Cl 0.75295(9) 0.37798(10) 0.78353(12) 0.0585(5) Uani 1 1 d . . .
C52 C 1.0000 0.0000 0.0870(14) 0.252(5) Uani 0.50 3 d SPD . .
H52 H 1.0000 0.0000 0.0150 0.303 Uiso 0.50 3 calc SPRD A 1
Cl2A Cl 0.9418(9) 0.0244(11) 0.1313(14) 0.252(5) Uani 0.25 1 d PD B 1
Cl2B Cl 0.9207(4) -0.0660(8) 0.1312(14) 0.252(5) Uani 0.25 1 d PD B 2
C53 C 1.0000 0.0000 0.225(2) 0.252(5) Uani 0.50 3 d SPD . 3
H53 H 1.0000 0.0000 0.2970 0.303 Uiso 0.50 3 calc SPR . 3
Cl3 Cl 0.9224(5) -0.0124(6) 0.1751(13) 0.252(5) Uani 0.50 1 d PD C 3
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
C21 Sn1 C27 102.54(19) . . ?
C21 Sn1 S1 96.46(13) . . ?
C27 Sn1 S1 101.67(13) . . ?
C21 Sn1 S4 104.21(14) . . ?
C27 Sn1 S4 93.98(13) . . ?
S1 Sn1 S4 150.67(4) . . ?
C21 Sn1 S2 161.20(13) . . ?
C27 Sn1 S2 91.44(13) . . ?
S1 Sn1 S2 68.09(4) . . ?
S4 Sn1 S2 87.04(4) . . ?
C21 Sn1 S3 91.27(14) . . ?
C27 Sn1 S3 159.48(13) . . ?
S1 Sn1 S3 91.61(4) . . ?
S4 Sn1 S3 67.67(4) . . ?
S2 Sn1 S3 78.98(4) . . ?
C1 S1 Sn1 88.43(16) . . ?
C1 S2 Sn1 85.28(16) . . ?
C4 S3 Sn1 83.98(17) . . ?
C4 S4 Sn1 87.76(16) . . ?
C1 N1 C2 120.7(4) . . ?
C1 N1 C7 123.7(4) . . ?
C2 N1 C7 115.6(4) . . ?
C3 N2 C3 110.6(3) . 2_655 ?
C3 N2 C3 110.6(3) . 3_665 ?
C3 N2 C3 110.6(3) 2_655 3_665 ?
C4 N3 C5 121.3(4) . . ?
C4 N3 C14 123.0(4) . . ?
C5 N3 C14 115.0(4) . . ?
C6 N4 C6 113.8(3) . 3_665 ?
C6 N4 C6 113.8(3) . 2_655 ?
C6 N4 C6 113.8(3) 3_665 2_655 ?
N1 C1 S2 121.4(4) . . ?
N1 C1 S1 120.4(3) . . ?
S2 C1 S1 118.2(3) . . ?
N1 C2 C3 112.4(4) . . ?
N2 C3 C2 109.3(4) . . ?
N3 C4 S3 121.2(4) . . ?
N3 C4 S4 121.2(4) . . ?
S3 C4 S4 117.5(3) . . ?
N3 C5 C6 111.3(4) . . ?
N4 C6 C5 109.2(5) . . ?
N1 C7 C8 113.2(4) . . ?
C13 C8 C9 118.3(5) . . ?
C13 C8 C7 121.6(4) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 120.4(5) . . ?
C12 C11 C10 119.3(5) . . ?
C11 C12 C13 120.9(5) . . ?
C8 C13 C12 120.3(5) . . ?
N3 C14 C15 112.5(4) . . ?
C16 C15 C20 118.8(5) . . ?
C16 C15 C14 120.6(5) . . ?
C20 C15 C14 120.5(5) . . ?
C17 C16 C15 120.6(7) . . ?
C18 C17 C16 121.2(7) . . ?
C17 C18 C19 120.1(6) . . ?
C18 C19 C20 120.1(6) . . ?
C19 C20 C15 119.1(6) . . ?
C26 C21 C22 118.5(5) . . ?
C26 C21 Sn1 118.0(4) . . ?
C22 C21 Sn1 123.6(4) . . ?
C23 C22 C21 121.0(5) . . ?
C24 C23 C22 120.0(6) . . ?
C23 C24 C25 120.3(6) . . ?
C24 C25 C26 118.9(6) . . ?
C21 C26 C25 121.4(6) . . ?
C32 C27 C28 118.5(5) . . ?
C32 C27 Sn1 123.3(4) . . ?
C28 C27 Sn1 118.2(4) . . ?
C27 C28 C29 119.6(6) . . ?
C28 C29 C30 120.5(7) . . ?
C31 C30 C29 119.6(6) . . ?
C30 C31 C32 119.8(5) . . ?
C27 C32 C31 122.0(5) . . ?
C38 C33 C34 120.5(6) . . ?
C35 C34 C33 120.7(6) . . ?
C34 C35 C36 119.4(7) . . ?
C37 C36 C35 119.8(7) . . ?
C36 C37 C38 119.2(7) . . ?
C33 C38 C37 120.3(7) . . ?
Cl1 C51 Cl1 110.5(4) . 3_665 ?
Cl1 C51 Cl1 110.5(4) . 2_655 ?
Cl1 C51 Cl1 110.5(4) 3_665 2_655 ?
Cl2A C52 Cl2A 108.37(12) 3_765 2_645 ?
Cl2A C52 Cl2A 108.37(12) 3_765 . ?
Cl2A C52 Cl2A 108.37(12) 2_645 . ?
Cl2B C52 Cl2B 108.41(12) 2_645 3_765 ?
Cl2B C52 Cl2B 108.41(12) 2_645 . ?
Cl2B C52 Cl2B 108.41(12) 3_765 . ?
Cl3 C53 Cl3 105.4(9) . 3_765 ?
Cl3 C53 Cl3 105.4(9) . 2_645 ?
Cl3 C53 Cl3 105.4(9) 3_765 2_645 ?
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
Sn1 C21 2.155(5) . ?
Sn1 C27 2.158(5) . ?
Sn1 S1 2.5685(12) . ?
Sn1 S4 2.5812(13) . ?
Sn1 S2 2.6917(12) . ?
Sn1 S3 2.7081(13) . ?
S1 C1 1.738(5) . ?
S2 C1 1.697(5) . ?
S3 C4 1.717(5) . ?
S4 C4 1.730(5) . ?
N1 C1 1.332(6) . ?
N1 C2 1.467(6) . ?
N1 C7 1.474(6) . ?
N2 C3 1.472(5) . ?
N2 C3 1.472(5) 2_655 ?
N2 C3 1.472(5) 3_665 ?
N3 C4 1.331(6) . ?
N3 C5 1.457(6) . ?
N3 C14 1.492(6) . ?
N4 C6 1.454(6) . ?
N4 C6 1.454(6) 3_665 ?
N4 C6 1.454(6) 2_655 ?
C2 C3 1.525(6) . ?
C5 C6 1.514(7) . ?
C7 C8 1.512(7) . ?
C8 C13 1.386(7) . ?
C8 C9 1.390(7) . ?
C9 C10 1.377(7) . ?
C10 C11 1.380(8) . ?
C11 C12 1.365(8) . ?
C12 C13 1.387(7) . ?
C14 C15 1.495(7) . ?
C15 C16 1.380(8) . ?
C15 C20 1.394(7) . ?
C16 C17 1.351(10) . ?
C17 C18 1.349(12) . ?
C18 C19 1.364(11) . ?
C19 C20 1.392(8) . ?
C21 C26 1.362(8) . ?
C21 C22 1.383(7) . ?
C22 C23 1.377(8) . ?
C23 C24 1.364(9) . ?
C24 C25 1.379(9) . ?
C25 C26 1.395(8) . ?
C27 C32 1.377(7) . ?
C27 C28 1.378(8) . ?
C28 C29 1.389(9) . ?
C29 C30 1.395(10) . ?
C30 C31 1.345(9) . ?
C31 C32 1.380(8) . ?
C33 C38 1.339(9) . ?
C33 C34 1.381(9) . ?
C34 C35 1.345(9) . ?
C35 C36 1.415(12) . ?
C36 C37 1.357(12) . ?
C37 C38 1.407(12) . ?
C51 Cl1 1.755(4) . ?
C51 Cl1 1.755(4) 3_665 ?
C51 Cl1 1.755(4) 2_655 ?
C52 Cl2A 1.7498(10) 3_765 ?
C52 Cl2A 1.7498(10) 2_645 ?
C52 Cl2A 1.7498(10) . ?
C52 Cl2B 1.7500(10) 2_645 ?
C52 Cl2B 1.7500(10) 3_765 ?
C52 Cl2B 1.7500(10) . ?
C53 Cl3 1.7502(10) . ?
C53 Cl3 1.7502(10) 3_765 ?
C53 Cl3 1.7502(10) 2_645 ?
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
C21 Sn1 S1 C1 -169.9(2) . . . . ?
C27 Sn1 S1 C1 85.8(2) . . . . ?
S4 Sn1 S1 C1 -35.01(18) . . . . ?
S2 Sn1 S1 C1 -1.02(16) . . . . ?
S3 Sn1 S1 C1 -78.46(16) . . . . ?
C21 Sn1 S2 C1 37.4(5) . . . . ?
C27 Sn1 S2 C1 -101.0(2) . . . . ?
S1 Sn1 S2 C1 1.04(16) . . . . ?
S4 Sn1 S2 C1 165.13(16) . . . . ?
S3 Sn1 S2 C1 97.31(16) . . . . ?
C21 Sn1 S3 C4 -115.3(2) . . . . ?
C27 Sn1 S3 C4 17.5(4) . . . . ?
S1 Sn1 S3 C4 148.21(16) . . . . ?
S4 Sn1 S3 C4 -10.42(16) . . . . ?
S2 Sn1 S3 C4 80.90(16) . . . . ?
C21 Sn1 S4 C4 95.7(2) . . . . ?
C27 Sn1 S4 C4 -160.2(2) . . . . ?
S1 Sn1 S4 C4 -37.71(19) . . . . ?
S2 Sn1 S4 C4 -69.00(16) . . . . ?
S3 Sn1 S4 C4 10.30(16) . . . . ?
C2 N1 C1 S2 4.8(6) . . . . ?
C7 N1 C1 S2 -176.3(3) . . . . ?
C2 N1 C1 S1 -176.7(3) . . . . ?
C7 N1 C1 S1 2.1(6) . . . . ?
Sn1 S2 C1 N1 176.8(4) . . . . ?
Sn1 S2 C1 S1 -1.6(3) . . . . ?
Sn1 S1 C1 N1 -176.8(4) . . . . ?
Sn1 S1 C1 S2 1.7(3) . . . . ?
C1 N1 C2 C3 79.8(5) . . . . ?
C7 N1 C2 C3 -99.1(4) . . . . ?
C3 N2 C3 C2 82.7(6) 2_655 . . . ?
C3 N2 C3 C2 -154.3(4) 3_665 . . . ?
N1 C2 C3 N2 -172.6(4) . . . . ?
C5 N3 C4 S3 2.0(6) . . . . ?
C14 N3 C4 S3 171.3(4) . . . . ?
C5 N3 C4 S4 -175.9(4) . . . . ?
C14 N3 C4 S4 -6.6(6) . . . . ?
Sn1 S3 C4 N3 -161.6(4) . . . . ?
Sn1 S3 C4 S4 16.4(2) . . . . ?
Sn1 S4 C4 N3 160.8(4) . . . . ?
Sn1 S4 C4 S3 -17.1(3) . . . . ?
C4 N3 C5 C6 90.1(6) . . . . ?
C14 N3 C5 C6 -80.1(5) . . . . ?
C6 N4 C6 C5 87.0(8) 3_665 . . . ?
C6 N4 C6 C5 -140.3(6) 2_655 . . . ?
N3 C5 C6 N4 -166.8(4) . . . . ?
C1 N1 C7 C8 -107.9(5) . . . . ?
C2 N1 C7 C8 71.0(5) . . . . ?
N1 C7 C8 C13 -116.9(5) . . . . ?
N1 C7 C8 C9 64.8(6) . . . . ?
C13 C8 C9 C10 -2.6(7) . . . . ?
C7 C8 C9 C10 175.7(4) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C9 C8 C13 C12 2.7(7) . . . . ?
C7 C8 C13 C12 -175.7(4) . . . . ?
C11 C12 C13 C8 -0.9(7) . . . . ?
C4 N3 C14 C15 119.4(5) . . . . ?
C5 N3 C14 C15 -70.6(6) . . . . ?
N3 C14 C15 C16 -73.2(6) . . . . ?
N3 C14 C15 C20 107.3(5) . . . . ?
C20 C15 C16 C17 0.7(9) . . . . ?
C14 C15 C16 C17 -178.9(6) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C16 C17 C18 C19 -1.4(12) . . . . ?
C17 C18 C19 C20 2.2(10) . . . . ?
C18 C19 C20 C15 -1.5(9) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C14 C15 C20 C19 179.6(5) . . . . ?
C27 Sn1 C21 C26 54.3(5) . . . . ?
S1 Sn1 C21 C26 -49.2(5) . . . . ?
S4 Sn1 C21 C26 151.8(4) . . . . ?
S2 Sn1 C21 C26 -82.9(6) . . . . ?
S3 Sn1 C21 C26 -141.0(5) . . . . ?
C27 Sn1 C21 C22 -125.9(4) . . . . ?
S1 Sn1 C21 C22 130.6(4) . . . . ?
S4 Sn1 C21 C22 -28.4(4) . . . . ?
S2 Sn1 C21 C22 97.0(5) . . . . ?
S3 Sn1 C21 C22 38.8(4) . . . . ?
C26 C21 C22 C23 -2.2(8) . . . . ?
Sn1 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 1.0(9) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C26 -1.9(11) . . . . ?
C22 C21 C26 C25 1.3(9) . . . . ?
Sn1 C21 C26 C25 -178.8(5) . . . . ?
C24 C25 C26 C21 0.7(11) . . . . ?
C21 Sn1 C27 C32 -129.0(4) . . . . ?
S1 Sn1 C27 C32 -29.6(4) . . . . ?
S4 Sn1 C27 C32 125.5(4) . . . . ?
S2 Sn1 C27 C32 38.3(4) . . . . ?
S3 Sn1 C27 C32 99.8(5) . . . . ?
C21 Sn1 C27 C28 49.7(5) . . . . ?
S1 Sn1 C27 C28 149.2(5) . . . . ?
S4 Sn1 C27 C28 -55.8(5) . . . . ?
S2 Sn1 C27 C28 -142.9(5) . . . . ?
S3 Sn1 C27 C28 -81.5(6) . . . . ?
C32 C27 C28 C29 -1.6(10) . . . . ?
Sn1 C27 C28 C29 179.6(6) . . . . ?
C27 C28 C29 C30 0.3(13) . . . . ?
C28 C29 C30 C31 1.8(13) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C28 C27 C32 C31 1.0(8) . . . . ?
Sn1 C27 C32 C31 179.7(4) . . . . ?
C30 C31 C32 C27 1.1(9) . . . . ?
C38 C33 C34 C35 -1.0(10) . . . . ?
C33 C34 C35 C36 2.8(10) . . . . ?
C34 C35 C36 C37 -3.6(12) . . . . ?
C35 C36 C37 C38 2.6(12) . . . . ?
C34 C33 C38 C37 0.0(11) . . . . ?
C36 C37 C38 C33 -0.8(12) . . . . ?
