#------------------------------------------------------------------------------
#$Date: 2015-08-05 22:36:27 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152888 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085998.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_4085998
loop_
_publ_author_name
'Leusmann, Eliza'
'Schneck, Felix'
'Dehnen, Stefanie'
_publ_section_title
;
 Functionalization of Sn/S Clusters with Hetero- and Polyaromatics
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3264
_journal_paper_doi               10.1021/acs.organomet.5b00295
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C72 H84 N8 S10 Sn6, C H2 Cl2'
_chemical_formula_sum            'C73 H86 Cl2 N8 S10 Sn6'
_chemical_formula_weight         2179.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_cell_angle_alpha                114.43(3)
_cell_angle_beta                 105.70(3)
_cell_angle_gamma                93.95(3)
_cell_formula_units_Z            1
_cell_length_a                   10.859(2)
_cell_length_b                   14.864(3)
_cell_length_c                   16.490(3)
_cell_measurement_temperature    100
_cell_volume                     2282.7(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  IPDS-2T
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21393
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_min         1.436
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             1074
_exptl_crystal_preparation       DCM
_exptl_crystal_recrystallization_method 'layering with toluene'
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.555
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7837
_reflns_number_total             9648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00295_si_004.cif
_cod_data_source_block           Compound8
_cod_depositor_comments
'Adding full bibliography for 4085995--4085998.cif.'
_cod_original_cell_volume        2282.7(10)
_cod_database_code               4085998
_shelxl_version_number           2013-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C38 = Cl3-C38 = Cl1-C37 = Cl2-C37
 1.74 with sigma of 0.02
3. Others
 Fixed Sof: Cl3(0.25) Cl4(0.25) C38(0.25) H38A(0.25) H38B(0.25) Cl1(0.25)
 C37(0.25) H37A(0.25) H37B(0.25) Cl2(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C22(H22A,H22B), C38(H38A,H38B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C14(H14), C28(H28), C10(H10), C11(H11), C32(H32), C35(H35),
 C29(H29), C34(H34), C18(H18), C33(H33), C16(H16), C15(H15), C17(H17)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C), C21(H21A,H21B,H21C),
 C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C3(H3A,H3B,H3C)
;
_olex2_submission_original_sample_id FSD2Acetonaphthon
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn -0.27703(3) 0.91812(2) 0.27097(2) 0.03467(9) Uani 1 1 d . . . .
Sn1 Sn -0.05221(3) 0.97811(2) 0.18542(2) 0.03454(9) Uani 1 1 d . . . .
Sn3 Sn -0.38252(3) 0.99437(2) 0.08851(2) 0.03665(9) Uani 1 1 d . . . .
S1 S -0.16542(10) 1.08086(9) 0.12294(7) 0.0385(2) Uani 1 1 d . . . .
S5 S -0.50541(11) 0.87139(9) -0.06763(7) 0.0419(2) Uani 1 1 d . . . .
S2 S -0.25280(10) 0.83863(8) 0.11068(7) 0.0396(2) Uani 1 1 d . . . .
S3 S -0.05377(10) 1.01172(9) 0.34232(7) 0.0377(2) Uani 1 1 d . . . .
S4 S -0.43603(10) 1.00744(9) 0.22533(7) 0.0386(2) Uani 1 1 d . . . .
C12 C 0.1644(4) 1.5036(4) 0.6210(3) 0.0434(10) Uani 1 1 d . . . .
C36 C -0.2472(6) 1.4995(4) 0.7961(4) 0.0605(13) Uani 1 1 d . . . .
H36 H -0.1683 1.4938 0.8345 0.073 Uiso 1 1 calc R . . .
N1 N 0.1304(3) 1.1124(3) 0.2591(2) 0.0383(8) Uani 1 1 d . . . .
C31 C -0.3041(5) 1.4250(4) 0.7025(3) 0.0464(10) Uani 1 1 d . . . .
N2 N 0.1477(3) 1.1956(3) 0.3441(2) 0.0384(8) Uani 1 1 d . . . .
N3 N -0.3046(3) 1.0010(3) 0.4284(2) 0.0389(8) Uani 1 1 d . . . .
C14 C 0.1657(4) 1.4593(4) 0.4612(4) 0.0452(10) Uani 1 1 d . . . .
H14 H 0.1779 1.4791 0.4156 0.054 Uiso 1 1 calc R . . .
C7 C 0.1254(4) 1.2790(3) 0.3436(3) 0.0387(9) Uani 1 1 d . . . .
N4 N -0.3450(3) 1.0917(3) 0.4696(2) 0.0400(8) Uani 1 1 d . . . .
C13 C 0.1821(4) 1.5349(4) 0.5538(4) 0.0445(10) Uani 1 1 d . . . .
C5 C 0.2180(4) 1.0969(4) 0.2187(3) 0.0398(9) Uani 1 1 d . . . .
C8 C 0.0993(5) 1.3021(4) 0.2603(3) 0.0450(10) Uani 1 1 d . . . .
H8A H 0.0699 1.2387 0.2017 0.068 Uiso 1 1 calc GR . . .
H8B H 0.1797 1.3403 0.2642 0.068 Uiso 1 1 calc GR . . .
H8C H 0.0313 1.3422 0.2609 0.068 Uiso 1 1 calc GR . . .
C19 C -0.3364(4) 0.7963(4) 0.3022(3) 0.0430(10) Uani 1 1 d . . . .
C28 C -0.4294(5) 1.2748(4) 0.5181(4) 0.0482(11) Uani 1 1 d . . . .
H28 H -0.4724 1.2236 0.4556 0.058 Uiso 1 1 calc R . . .
C26 C -0.1164(4) 1.1729(4) 0.5723(3) 0.0452(10) Uani 1 1 d . . . .
H26A H -0.0898 1.1220 0.5232 0.068 Uiso 1 1 calc GR . . .
H26B H -0.0993 1.1587 0.6268 0.068 Uiso 1 1 calc GR . . .
H26C H -0.0664 1.2401 0.5916 0.068 Uiso 1 1 calc GR . . .
C4 C 0.1875(4) 0.9992(4) 0.1311(3) 0.0444(10) Uani 1 1 d . . . .
H4A H 0.2706 0.9772 0.1272 0.053 Uiso 1 1 calc R . . .
H4B H 0.1501 1.0118 0.0759 0.053 Uiso 1 1 calc R . . .
C10 C 0.1089(5) 1.3303(4) 0.5044(3) 0.0451(10) Uani 1 1 d . . . .
H10 H 0.0825 1.2608 0.4872 0.054 Uiso 1 1 calc R . . .
C11 C 0.1231(5) 1.4004(4) 0.5923(3) 0.0458(10) Uani 1 1 d . . . .
H11 H 0.1047 1.3795 0.6357 0.055 Uiso 1 1 calc R . . .
C2 C 0.1653(5) 0.8591(4) 0.1791(3) 0.0571(14) Uani 1 1 d . . . .
H2A H 0.1018 0.8080 0.1779 0.086 Uiso 1 1 calc GR . . .
H2B H 0.2116 0.9089 0.2445 0.086 Uiso 1 1 calc GR . . .
H2C H 0.2282 0.8264 0.1501 0.086 Uiso 1 1 calc GR . . .
C32 C -0.2499(4) 1.3385(4) 0.6633(3) 0.0437(10) Uani 1 1 d . . . .
H32 H -0.1700 1.3324 0.7003 0.052 Uiso 1 1 calc R . . .
C21 C -0.4858(5) 0.7727(4) 0.2694(4) 0.0548(12) Uani 1 1 d . . . .
H21A H -0.5203 0.7475 0.2008 0.082 Uiso 1 1 calc GR . . .
H21B H -0.5170 0.8343 0.3001 0.082 Uiso 1 1 calc GR . . .
H21C H -0.5160 0.7213 0.2863 0.082 Uiso 1 1 calc GR . . .
C35 C -0.3029(7) 1.5802(5) 0.8333(5) 0.0724(16) Uani 1 1 d . . . .
H35 H -0.2628 1.6296 0.8970 0.087 Uiso 1 1 calc R . . .
C30 C -0.4211(5) 1.4344(4) 0.6469(4) 0.0516(12) Uani 1 1 d . . . .
C1 C 0.0932(4) 0.9123(4) 0.1234(3) 0.0404(9) Uani 1 1 d . . . .
C25 C -0.2592(4) 1.1698(4) 0.5344(3) 0.0388(9) Uani 1 1 d . . . .
C23 C -0.3046(4) 0.9387(4) 0.4642(3) 0.0394(9) Uani 1 1 d . . . .
C29 C -0.4824(5) 1.3574(4) 0.5535(4) 0.0545(12) Uani 1 1 d . . . .
H29 H -0.5611 1.3632 0.5151 0.065 Uiso 1 1 calc R . . .
C22 C -0.2797(4) 0.8369(4) 0.4089(3) 0.0459(10) Uani 1 1 d . . . .
H22A H -0.3172 0.7883 0.4270 0.055 Uiso 1 1 calc R . . .
H22B H -0.1841 0.8407 0.4265 0.055 Uiso 1 1 calc R . . .
C34 C -0.4169(7) 1.5900(5) 0.7785(5) 0.0721(17) Uani 1 1 d . . . .
H34 H -0.4548 1.6463 0.8050 0.087 Uiso 1 1 calc R . . .
C6 C 0.3422(4) 1.1712(4) 0.2512(3) 0.0493(11) Uani 1 1 d . . . .
H6A H 0.4166 1.1450 0.2753 0.074 Uiso 1 1 calc GR . . .
H6B H 0.3399 1.2355 0.3014 0.074 Uiso 1 1 calc GR . . .
H6C H 0.3515 1.1818 0.1981 0.074 Uiso 1 1 calc GR . . .
C9 C 0.1331(4) 1.3594(3) 0.4369(3) 0.0396(9) Uani 1 1 d . . . .
C18 C 0.2205(6) 1.6377(4) 0.5809(5) 0.0603(14) Uani 1 1 d . . . .
H18 H 0.2299 1.6594 0.5358 0.072 Uiso 1 1 calc R . . .
C27 C -0.3111(4) 1.2640(4) 0.5732(3) 0.0408(9) Uani 1 1 d . . . .
C33 C -0.4762(6) 1.5198(4) 0.6865(5) 0.0663(16) Uani 1 1 d . . . .
H33 H -0.5540 1.5280 0.6492 0.080 Uiso 1 1 calc R . . .
C16 C 0.2304(5) 1.6768(4) 0.7397(4) 0.0600(13) Uani 1 1 d . . . .
H16 H 0.2493 1.7253 0.8034 0.072 Uiso 1 1 calc R . . .
C15 C 0.1899(5) 1.5784(4) 0.7143(4) 0.0513(11) Uani 1 1 d . . . .
H15 H 0.1783 1.5589 0.7602 0.062 Uiso 1 1 calc R . . .
C20 C -0.2847(6) 0.7042(4) 0.2499(4) 0.0547(12) Uani 1 1 d . . . .
H20A H -0.1893 0.7224 0.2685 0.082 Uiso 1 1 calc GR . . .
H20B H -0.3232 0.6808 0.1817 0.082 Uiso 1 1 calc GR . . .
H20C H -0.3083 0.6502 0.2657 0.082 Uiso 1 1 calc GR . . .
C24 C -0.3290(5) 0.9601(4) 0.5541(3) 0.0474(11) Uani 1 1 d . . . .
H24A H -0.4196 0.9292 0.5405 0.071 Uiso 1 1 calc GR . . .
H24B H -0.3144 1.0333 0.5923 0.071 Uiso 1 1 calc GR . . .
H24C H -0.2693 0.9318 0.5888 0.071 Uiso 1 1 calc GR . . .
C3 C 0.0227(5) 0.8354(4) 0.0205(3) 0.0443(10) Uani 1 1 d . . . .
H3A H -0.0288 0.8686 -0.0131 0.066 Uiso 1 1 calc GR . . .
H3B H -0.0355 0.7804 0.0182 0.066 Uiso 1 1 calc GR . . .
H3C H 0.0872 0.8081 -0.0094 0.066 Uiso 1 1 calc GR . . .
C17 C 0.2449(6) 1.7080(4) 0.6737(5) 0.0672(15) Uani 1 1 d . . . .
H17 H 0.2715 1.7778 0.6921 0.081 Uiso 1 1 calc R . . .
Cl3 Cl -0.340(2) 0.3411(12) 0.0154(11) 0.185(12) Uani 0.25 1 d D P A 1
Cl4 Cl -0.1354(15) 0.5369(12) 0.0705(7) 0.199(9) Uani 0.25 1 d D P A 1
C38 C -0.179(3) 0.4110(13) 0.046(2) 0.087(9) Uani 0.25 1 d D P A 1
H38A H -0.1253 0.4052 0.1014 0.104 Uiso 0.25 1 calc R P A 1
H38B H -0.1472 0.3720 -0.0066 0.104 Uiso 0.25 1 calc R P A 1
Cl1 Cl -0.4694(16) 0.4465(11) 0.0216(12) 0.188(7) Uani 0.25 1 d D P B -2
C37 C -0.444(2) 0.3420(19) 0.039(2) 0.120(17) Uani 0.25 1 d D P B -2
H37A H -0.4332 0.3574 0.1048 0.144 Uiso 0.25 1 calc R P B -2
H37B H -0.5200 0.2857 -0.0030 0.144 Uiso 0.25 1 calc R P B -2
Cl2 Cl -0.3070(13) 0.3071(10) 0.0140(10) 0.097(4) Uani 0.25 1 d D P B -2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S3 Sn2 S2 91.87(5) . .
S3 Sn2 N3 88.43(9) . .
S4 Sn2 S2 92.82(5) . .
S4 Sn2 S3 115.03(5) . .
S4 Sn2 N3 85.35(9) . .
N3 Sn2 S2 178.09(9) . .
C19 Sn2 S2 107.42(13) . .
C19 Sn2 S3 120.34(12) . .
C19 Sn2 S4 119.49(13) . .
C19 Sn2 N3 74.01(16) . .
S1 Sn1 S2 92.71(4) . .
S1 Sn1 S3 114.30(5) . .
S3 Sn1 S2 91.14(5) . .
N1 Sn1 S1 86.37(9) . .
N1 Sn1 S2 177.66(9) . .
N1 Sn1 S3 87.27(9) . .
C1 Sn1 S1 116.02(12) . .
C1 Sn1 S2 106.07(13) . .
C1 Sn1 S3 125.42(11) . .
C1 Sn1 N1 76.26(15) . .
S1 Sn3 S5 95.67(4) . 2_475
S1 Sn3 S2 84.19(4) . .
S1 Sn3 S4 114.57(5) . .
S5 Sn3 S1 120.40(5) . .
S5 Sn3 S5 92.06(5) . 2_475
S5 Sn3 S2 87.50(5) . .
S5 Sn3 S2 179.39(3) 2_475 .
S5 Sn3 S4 122.91(5) . .
S4 Sn3 S5 96.96(5) . 2_475
S4 Sn3 S2 83.63(4) . .
Sn1 S1 Sn3 96.19(5) . .
Sn3 S5 Sn3 87.94(5) . 2_475
Sn2 S2 Sn1 84.06(5) . .
Sn2 S2 Sn3 82.66(4) . .
Sn1 S2 Sn3 82.49(4) . .
Sn2 S3 Sn1 88.12(5) . .
Sn2 S4 Sn3 95.98(4) . .
C11 C12 C13 118.9(4) . .
C11 C12 C15 123.1(5) . .
C15 C12 C13 118.0(5) . .
C31 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C35 C36 C31 121.4(6) . .
N2 N1 Sn1 122.6(3) . .
C5 N1 Sn1 114.0(3) . .
C5 N1 N2 123.0(4) . .
C36 C31 C32 122.3(5) . .
C36 C31 C30 118.5(5) . .
C30 C31 C32 119.2(5) . .
C7 N2 N1 119.0(4) . .
N4 N3 Sn2 129.1(2) . .
C23 N3 Sn2 110.3(3) . .
C23 N3 N4 119.1(4) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
C9 C14 C13 121.3(4) . .
N2 C7 C8 126.5(4) . .
N2 C7 C9 114.1(4) . .
C9 C7 C8 119.3(4) . .
C25 N4 N3 118.9(4) . .
C12 C13 C14 118.4(4) . .
C18 C13 C12 119.5(5) . .
C18 C13 C14 122.0(5) . .
N1 C5 C4 116.1(4) . .
N1 C5 C6 124.3(4) . .
C6 C5 C4 119.6(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C21 C19 Sn2 107.2(3) . .
C22 C19 Sn2 106.3(3) . .
C22 C19 C21 110.8(4) . .
C20 C19 Sn2 109.3(3) . .
C20 C19 C21 110.9(4) . .
C20 C19 C22 112.1(4) . .
C29 C28 H28 119.4 . .
C29 C28 C27 121.2(5) . .
C27 C28 H28 119.4 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
C5 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
C5 C4 C1 116.0(4) . .
H4A C4 H4B 107.4 . .
C1 C4 H4A 108.3 . .
C1 C4 H4B 108.3 . .
C11 C10 H10 119.7 . .
C11 C10 C9 120.7(5) . .
C9 C10 H10 119.7 . .
C12 C11 H11 119.3 . .
C10 C11 C12 121.5(4) . .
C10 C11 H11 119.3 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
C31 C32 H32 119.4 . .
C27 C32 C31 121.2(4) . .
C27 C32 H32 119.4 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C36 C35 H35 119.9 . .
C36 C35 C34 120.2(6) . .
C34 C35 H35 119.9 . .
C31 C30 C29 119.0(5) . .
C31 C30 C33 119.2(5) . .
C29 C30 C33 121.9(5) . .
C4 C1 Sn1 107.1(3) . .
C4 C1 C2 111.0(4) . .
C2 C1 Sn1 108.6(3) . .
C3 C1 Sn1 108.5(3) . .
C3 C1 C4 111.7(4) . .
C3 C1 C2 109.9(4) . .
N4 C25 C26 125.4(4) . .
N4 C25 C27 115.1(4) . .
C26 C25 C27 119.5(4) . .
N3 C23 C22 116.5(4) . .
N3 C23 C24 125.0(4) . .
C24 C23 C22 118.6(4) . .
C28 C29 C30 120.7(5) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C19 C22 H22A 108.7 . .
C19 C22 H22B 108.7 . .
C23 C22 C19 114.4(4) . .
C23 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C35 C34 H34 119.6 . .
C33 C34 C35 120.9(6) . .
C33 C34 H34 119.6 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C14 C9 C7 122.5(4) . .
C14 C9 C10 119.1(4) . .
C10 C9 C7 118.4(4) . .
C13 C18 H18 120.0 . .
C17 C18 C13 120.0(5) . .
C17 C18 H18 120.0 . .
C28 C27 C25 119.9(4) . .
C32 C27 C28 118.9(5) . .
C32 C27 C25 121.1(4) . .
C30 C33 H33 120.1 . .
C34 C33 C30 119.9(6) . .
C34 C33 H33 120.1 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.6(5) . .
C17 C16 H16 119.7 . .
C12 C15 H15 119.2 . .
C16 C15 C12 121.5(5) . .
C16 C15 H15 119.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C18 C17 C16 120.2(5) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
Cl3 C38 H38A 105.4 . .
Cl3 C38 H38B 105.4 . .
Cl4 C38 Cl3 127.6(16) . .
Cl4 C38 H38A 105.4 . .
Cl4 C38 H38B 105.4 . .
H38A C38 H38B 106.0 . .
Cl1 C37 H37A 109.7 . .
Cl1 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
Cl2 C37 Cl1 109.9(17) . .
Cl2 C37 H37A 109.7 . .
Cl2 C37 H37B 109.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 S2 2.5075(13) .
Sn2 S3 2.4157(15) .
Sn2 S4 2.3978(12) .
Sn2 N3 2.485(4) .
Sn2 C19 2.179(4) .
Sn1 S1 2.4041(13) .
Sn1 S2 2.5247(17) .
Sn1 S3 2.4289(12) .
Sn1 N1 2.353(4) .
Sn1 C1 2.181(4) .
Sn3 S1 2.4058(14) .
Sn3 S5 2.3798(17) .
Sn3 S5 2.5013(13) 2_475
Sn3 S2 2.8891(14) .
Sn3 S4 2.4141(12) .
S5 Sn3 2.5013(13) 2_475
C12 C13 1.418(7) .
C12 C11 1.402(7) .
C12 C15 1.411(7) .
C36 H36 0.9500 .
C36 C31 1.402(8) .
C36 C35 1.369(9) .
N1 N2 1.386(5) .
N1 C5 1.284(5) .
C31 C32 1.429(7) .
C31 C30 1.406(7) .
N2 C7 1.281(6) .
N3 N4 1.399(5) .
N3 C23 1.288(6) .
C14 H14 0.9500 .
C14 C13 1.425(7) .
C14 C9 1.360(7) .
C7 C8 1.508(6) .
C7 C9 1.483(6) .
N4 C25 1.282(6) .
C13 C18 1.399(7) .
C5 C4 1.498(6) .
C5 C6 1.498(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C19 C21 1.530(7) .
C19 C22 1.525(6) .
C19 C20 1.524(7) .
C28 H28 0.9500 .
C28 C29 1.365(8) .
C28 C27 1.420(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C25 1.497(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C1 1.531(7) .
C10 H10 0.9500 .
C10 C11 1.348(7) .
C10 C9 1.427(6) .
C11 H11 0.9500 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C1 1.543(6) .
C32 H32 0.9500 .
C32 C27 1.370(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C35 H35 0.9500 .
C35 C34 1.378(10) .
C30 C29 1.417(8) .
C30 C33 1.423(8) .
C1 C3 1.531(6) .
C25 C27 1.500(7) .
C23 C22 1.498(7) .
C23 C24 1.485(6) .
C29 H29 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C34 H34 0.9500 .
C34 C33 1.369(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C18 H18 0.9500 .
C18 C17 1.386(9) .
C33 H33 0.9500 .
C16 H16 0.9500 .
C16 C15 1.347(8) .
C16 C17 1.387(9) .
C15 H15 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C17 H17 0.9500 .
Cl3 C38 1.792(18) .
Cl4 C38 1.742(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
Cl1 C37 1.717(19) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 Cl2 1.700(17) .
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
Sn2 N3 N4 C25 -104.5(4)
Sn2 N3 C23 C22 4.0(4)
Sn2 N3 C23 C24 -175.1(3)
Sn2 C19 C22 C23 48.6(4)
Sn1 N1 N2 C7 -103.7(4)
Sn1 N1 C5 C4 2.0(5)
Sn1 N1 C5 C6 179.1(4)
C12 C13 C18 C17 2.0(8)
C36 C31 C32 C27 176.5(4)
C36 C31 C30 C29 -177.3(5)
C36 C31 C30 C33 1.3(7)
C36 C35 C34 C33 0.0(10)
N1 N2 C7 C8 -9.2(6)
N1 N2 C7 C9 173.7(3)
N1 C5 C4 C1 -26.2(5)
C31 C36 C35 C34 -0.3(9)
C31 C32 C27 C28 1.0(7)
C31 C32 C27 C25 -175.7(4)
C31 C30 C29 C28 0.5(7)
C31 C30 C33 C34 -1.7(8)
N2 N1 C5 C4 175.4(4)
N2 N1 C5 C6 -7.4(7)
N2 C7 C9 C14 152.4(4)
N2 C7 C9 C10 -25.7(6)
N3 N4 C25 C26 -1.0(6)
N3 N4 C25 C27 178.9(3)
N3 C23 C22 C19 -35.0(5)
C14 C13 C18 C17 -175.1(5)
N4 N3 C23 C22 171.2(4)
N4 N3 C23 C24 -7.8(6)
N4 C25 C27 C28 -23.6(6)
N4 C25 C27 C32 153.0(4)
C13 C12 C11 C10 4.8(7)
C13 C12 C15 C16 -0.3(7)
C13 C14 C9 C7 -175.1(4)
C13 C14 C9 C10 3.0(7)
C13 C18 C17 C16 -0.4(9)
C5 N1 N2 C7 83.4(5)
C5 C4 C1 Sn1 36.4(4)
C5 C4 C1 C2 -81.9(5)
C5 C4 C1 C3 155.0(4)
C8 C7 C9 C14 -25.0(6)
C8 C7 C9 C10 156.9(4)
C26 C25 C27 C28 156.3(4)
C26 C25 C27 C32 -27.1(6)
C11 C12 C13 C14 -4.3(6)
C11 C12 C13 C18 178.6(5)
C11 C12 C15 C16 179.5(5)
C11 C10 C9 C14 -2.6(7)
C11 C10 C9 C7 175.6(4)
C32 C31 C30 C29 0.4(7)
C32 C31 C30 C33 179.0(5)
C21 C19 C22 C23 -67.5(5)
C35 C36 C31 C32 -177.9(5)
C35 C36 C31 C30 -0.3(8)
C35 C34 C33 C30 1.0(9)
C30 C31 C32 C27 -1.1(7)
C23 N3 N4 C25 90.9(5)
C29 C28 C27 C32 -0.1(7)
C29 C28 C27 C25 176.6(4)
C29 C30 C33 C34 176.9(5)
C6 C5 C4 C1 156.5(4)
C9 C14 C13 C12 0.5(7)
C9 C14 C13 C18 177.5(5)
C9 C10 C11 C12 -1.3(7)
C27 C28 C29 C30 -0.7(8)
C33 C30 C29 C28 -178.0(5)
C15 C12 C13 C14 175.5(4)
C15 C12 C13 C18 -1.6(7)
C15 C12 C11 C10 -175.0(5)
C15 C16 C17 C18 -1.5(9)
C20 C19 C22 C23 168.0(4)
C24 C23 C22 C19 144.1(4)
C17 C16 C15 C12 1.8(8)
