#------------------------------------------------------------------------------
#$Date: 2024-11-09 13:07:10 +0100 (Sat 09 de Nov de 2024) $
#$Revision: 295862 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/65/7126517.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_7126517
loop_
_publ_author_name
'Chang, Wei-Chieh'
'Raj, Ankit'
'Hiramatsu, Hirotsugu'
'Li, Han-Jung'
'Ziegler, Micah S.'
'Lin, Yichen'
'Huang, Shengcih'
'Liu, Hsueh-Ju'
_publ_section_title
;
 Linear, mixed-valent homocatenated tri-tin complexes featuring Sn-Sn
 bonds.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6786
_journal_page_last               6789
_journal_paper_doi               10.1039/d0cc02699a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C26 H18 Cl N3 Sn, 0.5(C4 H8 O)'
_chemical_formula_sum            'C28 H22 Cl N3 O0.5 Sn'
_chemical_formula_weight         562.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.783(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.7397(16)
_cell_length_b                   11.8214(8)
_cell_length_c                   17.2848(9)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.402
_cell_volume                     4864.5(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            111868
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0151P)²+4.4151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                7446
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02699a2.cif
_cod_data_source_block           d20411
_cod_depositor_comments
;
Adding full bibliography for 7126517--7126522.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H44 Cl2 N6 O Sn2'
_cod_original_formula_weight         1125.25
_cod_original_formula_moiety         'C56 H44 Cl2 N6 O Sn2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126517
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
C1 C 0.45999(11) 1.1008(2) 0.70796(15) 0.0343(6) Uani 1 1 d . . .
H1 H 0.4240 1.1342 0.6880 0.041 Uiso 1 1 calc R . .
C2 C 0.49202(12) 1.1321(2) 0.78259(16) 0.0383(6) Uani 1 1 d . . .
H2 H 0.4788 1.1865 0.8136 0.046 Uiso 1 1 calc R . .
C3 C 0.54420(12) 1.0821(2) 0.81139(15) 0.0376(6) Uani 1 1 d . . .
H3 H 0.5672 1.1010 0.8634 0.045 Uiso 1 1 calc R . .
C4 C 0.56270(10) 1.0050(2) 0.76469(14) 0.0301(5) Uani 1 1 d . . .
H4 H 0.5985 0.9704 0.7842 0.036 Uiso 1 1 calc R . .
C5 C 0.52857(10) 0.97817(18) 0.68854(13) 0.0237(5) Uani 1 1 d . . .
C6 C 0.54212(9) 0.89783(18) 0.63240(13) 0.0218(5) Uani 1 1 d . . .
C7 C 0.58852(9) 0.82926(18) 0.63224(13) 0.0219(5) Uani 1 1 d . . .
C8 C 0.64489(9) 0.8290(2) 0.69065(13) 0.0238(5) Uani 1 1 d . . .
C9 C 0.67590(11) 0.9282(2) 0.70846(15) 0.0349(6) Uani 1 1 d . . .
H9 H 0.6602 0.9971 0.6840 0.042 Uiso 1 1 calc R . .
C10 C 0.72922(12) 0.9288(3) 0.76101(17) 0.0475(7) Uani 1 1 d . . .
H10 H 0.7498 0.9974 0.7727 0.057 Uiso 1 1 calc R . .
C11 C 0.75233(12) 0.8291(3) 0.79636(17) 0.0525(8) Uani 1 1 d . . .
H11 H 0.7890 0.8290 0.8324 0.063 Uiso 1 1 calc R . .
C12 C 0.72258(12) 0.7301(3) 0.77962(16) 0.0465(7) Uani 1 1 d . . .
H12 H 0.7387 0.6615 0.8040 0.056 Uiso 1 1 calc R . .
C13 C 0.66912(11) 0.7297(2) 0.72727(14) 0.0338(6) Uani 1 1 d . . .
H13 H 0.6488 0.6607 0.7163 0.041 Uiso 1 1 calc R . .
C14 C 0.57183(9) 0.76162(18) 0.56179(13) 0.0223(5) Uani 1 1 d . . .
C15 C 0.60597(9) 0.67657(19) 0.53261(13) 0.0230(5) Uani 1 1 d . . .
C16 C 0.60311(12) 0.5624(2) 0.54923(16) 0.0389(6) Uani 1 1 d . . .
H16 H 0.5809 0.5380 0.5831 0.047 Uiso 1 1 calc R . .
C17 C 0.63218(14) 0.4835(2) 0.51704(17) 0.0488(8) Uani 1 1 d . . .
H17 H 0.6298 0.4055 0.5290 0.059 Uiso 1 1 calc R . .
C18 C 0.66430(12) 0.5170(2) 0.46804(16) 0.0425(7) Uani 1 1 d . . .
H18 H 0.6839 0.4624 0.4457 0.051 Uiso 1 1 calc R . .
C19 C 0.66814(11) 0.6295(2) 0.45132(17) 0.0416(7) Uani 1 1 d . . .
H19 H 0.6904 0.6531 0.4173 0.050 Uiso 1 1 calc R . .
C20 C 0.63954(10) 0.7090(2) 0.48410(15) 0.0326(6) Uani 1 1 d . . .
H20 H 0.6430 0.7869 0.4731 0.039 Uiso 1 1 calc R . .
C21 C 0.51675(9) 0.79278(18) 0.52243(13) 0.0224(5) Uani 1 1 d . . .
C22 C 0.47600(9) 0.75727(19) 0.44825(13) 0.0238(5) Uani 1 1 d . . .
C23 C 0.48686(10) 0.6836(2) 0.39134(14) 0.0307(6) Uani 1 1 d . . .
H23 H 0.5228 0.6499 0.3995 0.037 Uiso 1 1 calc R . .
C24 C 0.44433(11) 0.6605(2) 0.32295(15) 0.0362(6) Uani 1 1 d . . .
H24 H 0.4513 0.6124 0.2827 0.043 Uiso 1 1 calc R . .
C25 C 0.39181(11) 0.7069(2) 0.31280(15) 0.0352(6) Uani 1 1 d . . .
H25 H 0.3620 0.6901 0.2665 0.042 Uiso 1 1 calc R . .
C26 C 0.38371(10) 0.7782(2) 0.37141(14) 0.0308(6) Uani 1 1 d . . .
H26 H 0.3475 0.8099 0.3650 0.037 Uiso 1 1 calc R . .
C27 C 0.77948(12) 0.2112(2) 0.95644(18) 0.0458(7) Uani 1 1 d . . .
H27 H 0.7397 0.2150 0.9368 0.055 Uiso 1 1 calc R . .
C28 C 0.80259(13) 0.1500(3) 1.02515(19) 0.0540(8) Uani 1 1 d . . .
H28 H 0.7794 0.1117 1.0524 0.065 Uiso 1 1 calc R . .
C29 C 0.86027(13) 0.1456(2) 1.05350(18) 0.0479(7) Uani 1 1 d . . .
H29 H 0.8773 0.1038 1.1008 0.057 Uiso 1 1 calc R . .
C30 C 0.89325(12) 0.2020(2) 1.01319(15) 0.0374(6) Uani 1 1 d . . .
H30 H 0.9330 0.1995 1.0325 0.045 Uiso 1 1 calc R . .
C31 C 0.86747(10) 0.2627(2) 0.94380(14) 0.0291(5) Uani 1 1 d . . .
C32 C 0.89632(10) 0.3313(2) 0.89751(14) 0.0266(5) Uani 1 1 d . . .
C33 C 0.95256(10) 0.34670(19) 0.89803(13) 0.0259(5) Uani 1 1 d . . .
C34 C 1.00213(10) 0.2843(2) 0.94733(13) 0.0266(5) Uani 1 1 d . . .
C35 C 1.04553(10) 0.3391(2) 1.00236(15) 0.0354(6) Uani 1 1 d . . .
H35 H 1.0443 0.4189 1.0082 0.042 Uiso 1 1 calc R . .
C36 C 1.09081(12) 0.2785(3) 1.04904(16) 0.0465(7) Uani 1 1 d . . .
H36 H 1.1202 0.3170 1.0868 0.056 Uiso 1 1 calc R . .
C37 C 1.09324(12) 0.1633(3) 1.04087(17) 0.0471(7) Uani 1 1 d . . .
H37 H 1.1242 0.1219 1.0729 0.057 Uiso 1 1 calc R . .
C38 C 1.05074(12) 0.1078(2) 0.98618(18) 0.0458(7) Uani 1 1 d . . .
H38 H 1.0524 0.0281 0.9804 0.055 Uiso 1 1 calc R . .
C39 C 1.00562(11) 0.1679(2) 0.93957(16) 0.0368(6) Uani 1 1 d . . .
H39 H 0.9766 0.1289 0.9017 0.044 Uiso 1 1 calc R . .
C40 C 0.95279(10) 0.43016(19) 0.83929(14) 0.0260(5) Uani 1 1 d . . .
C41 C 1.00200(9) 0.4673(2) 0.81190(13) 0.0276(5) Uani 1 1 d . . .
C42 C 1.02394(12) 0.3961(3) 0.76505(17) 0.0466(7) Uani 1 1 d . . .
H42 H 1.0089 0.3222 0.7533 0.056 Uiso 1 1 calc R . .
C43 C 1.06767(14) 0.4309(3) 0.7347(2) 0.0612(9) Uani 1 1 d . . .
H43 H 1.0824 0.3806 0.7027 0.073 Uiso 1 1 calc R . .
C44 C 1.08962(12) 0.5370(3) 0.75064(18) 0.0539(9) Uani 1 1 d . . .
H44 H 1.1189 0.5614 0.7286 0.065 Uiso 1 1 calc R . .
C45 C 1.06936(12) 0.6079(3) 0.79837(18) 0.0505(8) Uani 1 1 d . . .
H45 H 1.0850 0.6813 0.8103 0.061 Uiso 1 1 calc R . .
C46 C 1.02596(11) 0.5733(2) 0.82966(17) 0.0417(7) Uani 1 1 d . . .
H46 H 1.0126 0.6229 0.8636 0.050 Uiso 1 1 calc R . .
C47 C 0.89640(10) 0.46030(19) 0.80518(14) 0.0261(5) Uani 1 1 d . . .
C48 C 0.86808(10) 0.5339(2) 0.73909(13) 0.0260(5) Uani 1 1 d . . .
C49 C 0.89431(11) 0.6107(2) 0.70035(15) 0.0346(6) Uani 1 1 d . . .
H49 H 0.9340 0.6190 0.7168 0.041 Uiso 1 1 calc R . .
C50 C 0.86245(12) 0.6747(2) 0.63794(16) 0.0424(7) Uani 1 1 d . . .
H50 H 0.8800 0.7275 0.6111 0.051 Uiso 1 1 calc R . .
C51 C 0.80485(12) 0.6615(2) 0.61474(16) 0.0443(7) Uani 1 1 d . . .
H51 H 0.7821 0.7043 0.5715 0.053 Uiso 1 1 calc R . .
C52 C 0.78121(11) 0.5854(2) 0.65554(15) 0.0384(6) Uani 1 1 d . . .
H52 H 0.7415 0.5770 0.6400 0.046 Uiso 1 1 calc R . .
C53 C 0.73966(13) 0.5645(3) 0.96331(18) 0.0537(8) Uani 1 1 d . . .
H53A H 0.7085 0.5348 0.9191 0.064 Uiso 1 1 calc R . .
H53B H 0.7366 0.6480 0.9643 0.064 Uiso 1 1 calc R . .
C54 C 0.73716(13) 0.5158(4) 1.04148(19) 0.0701(11) Uani 1 1 d . . .
H54A H 0.7189 0.4406 1.0338 0.084 Uiso 1 1 calc R . .
H54B H 0.7161 0.5662 1.0687 0.084 Uiso 1 1 calc R . .
C55 C 0.79727(14) 0.5064(4) 1.0890(2) 0.0799(13) Uani 1 1 d . . .
H55A H 0.8071 0.5671 1.1299 0.096 Uiso 1 1 calc R . .
H55B H 0.8045 0.4322 1.1165 0.096 Uiso 1 1 calc R . .
C56 C 0.82980(13) 0.5178(3) 1.0302(2) 0.0691(11) Uani 1 1 d . . .
H56A H 0.8552 0.5840 1.0439 0.083 Uiso 1 1 calc R . .
H56B H 0.8531 0.4494 1.0312 0.083 Uiso 1 1 calc R . .
Cl1 Cl 0.37454(3) 0.82051(6) 0.60176(4) 0.03986(16) Uani 1 1 d . . .
Cl2 Cl 0.77371(3) 0.23355(7) 0.71276(5) 0.0557(2) Uani 1 1 d . . .
N1 N 0.47693(8) 1.02539(16) 0.66161(11) 0.0265(4) Uani 1 1 d . . .
N2 N 0.49948(8) 0.87486(15) 0.56574(11) 0.0229(4) Uani 1 1 d . . .
N3 N 0.42461(8) 0.80486(16) 0.43712(11) 0.0252(4) Uani 1 1 d . . .
N4 N 0.81078(8) 0.26564(18) 0.91612(13) 0.0347(5) Uani 1 1 d . . .
N5 N 0.86314(8) 0.40040(17) 0.84135(11) 0.0281(4) Uani 1 1 d . . .
N6 N 0.81141(8) 0.52218(17) 0.71643(11) 0.0308(5) Uani 1 1 d . . .
Sn1 Sn 0.419034(7) 0.957028(13) 0.529918(9) 0.02470(5) Uani 1 1 d . . .
Sn2 Sn 0.772984(7) 0.394075(15) 0.805573(10) 0.03041(5) Uani 1 1 d . . .
O1 O 0.79221(8) 0.53229(19) 0.95198(13) 0.0569(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sn Sn -0.6537 1.4246 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 C6 113.89(19) . . ?
C4 C5 C6 125.9(2) . . ?
N2 C6 C7 109.17(19) . . ?
N2 C6 C5 115.28(19) . . ?
C7 C6 C5 135.4(2) . . ?
C6 C7 C14 106.21(19) . . ?
C6 C7 C8 128.1(2) . . ?
C14 C7 C8 125.6(2) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 120.6(2) . . ?
C13 C8 C7 121.4(2) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C21 C14 C7 106.66(19) . . ?
C21 C14 C15 125.6(2) . . ?
C7 C14 C15 127.7(2) . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 C14 120.5(2) . . ?
C16 C15 C14 121.5(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.1(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N2 C21 C14 109.27(19) . . ?
N2 C21 C22 116.24(19) . . ?
C14 C21 C22 134.5(2) . . ?
N3 C22 C23 120.8(2) . . ?
N3 C22 C21 113.71(19) . . ?
C23 C22 C21 125.4(2) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
N3 C26 C25 122.9(2) . . ?
N3 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N4 C27 C28 122.6(3) . . ?
N4 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 120.3(2) . . ?
N4 C31 C32 114.0(2) . . ?
C30 C31 C32 125.6(2) . . ?
N5 C32 C33 109.4(2) . . ?
N5 C32 C31 115.9(2) . . ?
C33 C32 C31 134.7(2) . . ?
C32 C33 C40 106.5(2) . . ?
C32 C33 C34 127.1(2) . . ?
C40 C33 C34 126.4(2) . . ?
C35 C34 C39 118.2(2) . . ?
C35 C34 C33 121.7(2) . . ?
C39 C34 C33 120.0(2) . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C47 C40 C33 106.3(2) . . ?
C47 C40 C41 126.7(2) . . ?
C33 C40 C41 126.6(2) . . ?
C42 C41 C46 118.0(2) . . ?
C42 C41 C40 119.6(2) . . ?
C46 C41 C40 122.3(2) . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.6(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N5 C47 C40 109.3(2) . . ?
N5 C47 C48 116.7(2) . . ?
C40 C47 C48 133.8(2) . . ?
N6 C48 C49 120.6(2) . . ?
N6 C48 C47 113.9(2) . . ?
C49 C48 C47 125.5(2) . . ?
C50 C49 C48 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 118.5(2) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
N6 C52 C51 123.1(3) . . ?
N6 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
O1 C53 C54 106.7(2) . . ?
O1 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 104.3(3) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C56 C55 C54 105.3(3) . . ?
C56 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O1 C56 C55 109.2(3) . . ?
O1 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Sn1 124.82(17) . . ?
C5 N1 Sn1 115.94(14) . . ?
C6 N2 C21 108.69(18) . . ?
C6 N2 Sn1 126.69(14) . . ?
C21 N2 Sn1 124.58(15) . . ?
C26 N3 C22 119.1(2) . . ?
C26 N3 Sn1 124.57(16) . . ?
C22 N3 Sn1 115.56(14) . . ?
C27 N4 C31 119.6(2) . . ?
C27 N4 Sn2 123.95(18) . . ?
C31 N4 Sn2 115.83(15) . . ?
C47 N5 C32 108.52(19) . . ?
C47 N5 Sn2 126.63(15) . . ?
C32 N5 Sn2 124.23(15) . . ?
C52 N6 C48 118.8(2) . . ?
C52 N6 Sn2 126.31(17) . . ?
C48 N6 Sn2 114.61(15) . . ?
N2 Sn1 N3 69.05(6) . . ?
N2 Sn1 Cl1 93.69(5) . . ?
N3 Sn1 Cl1 87.79(5) . . ?
N2 Sn1 N1 67.87(6) . . ?
N3 Sn1 N1 136.42(6) . . ?
Cl1 Sn1 N1 88.65(5) . . ?
N5 Sn2 N4 69.31(7) . . ?
N5 Sn2 Cl2 91.33(6) . . ?
N4 Sn2 Cl2 87.80(5) . . ?
N5 Sn2 N6 67.71(7) . . ?
N4 Sn2 N6 136.86(7) . . ?
Cl2 Sn2 N6 89.66(5) . . ?
C53 O1 C56 106.7(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
C1 N1 1.340(3) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.355(3) . ?
C5 C6 1.460(3) . ?
C6 N2 1.361(3) . ?
C6 C7 1.406(3) . ?
C7 C14 1.421(3) . ?
C7 C8 1.483(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.390(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.397(3) . ?
C14 C15 1.487(3) . ?
C15 C20 1.385(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.363(3) . ?
C21 C22 1.460(3) . ?
C22 N3 1.355(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 N3 1.337(3) . ?
C26 H26 0.9500 . ?
C27 N4 1.339(3) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 N4 1.354(3) . ?
C31 C32 1.455(3) . ?
C32 N5 1.360(3) . ?
C32 C33 1.401(3) . ?
C33 C40 1.417(3) . ?
C33 C34 1.485(3) . ?
C34 C35 1.386(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.405(3) . ?
C40 C41 1.487(3) . ?
C41 C42 1.377(4) . ?
C41 C46 1.385(4) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.360(3) . ?
C47 C48 1.455(3) . ?
C48 N6 1.356(3) . ?
C48 C49 1.389(3) . ?
C49 C50 1.376(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(4) . ?
C51 H51 0.9500 . ?
C52 N6 1.341(3) . ?
C52 H52 0.9500 . ?
C53 O1 1.419(3) . ?
C53 C54 1.485(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.495(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.465(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O1 1.428(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl1 Sn1 2.4702(6) . ?
Cl2 Sn2 2.4882(7) . ?
N1 Sn1 2.4724(19) . ?
N2 Sn1 2.1489(18) . ?
N3 Sn1 2.4389(19) . ?
N4 Sn2 2.420(2) . ?
N5 Sn2 2.1476(19) . ?
N6 Sn2 2.523(2) . ?
