#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:53:16 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126521.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_7126521
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         'C62 H36 N6 O10 Sn2 W2'
_chemical_formula_sum            'C62 H36 N6 O10 Sn2 W2'
_chemical_formula_weight         1630.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.079(2)
_cell_angle_beta                 98.842(3)
_cell_angle_gamma                111.909(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0407(11)
_cell_length_b                   13.7762(12)
_cell_length_c                   20.4412(19)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.798
_cell_measurement_theta_min      2.21
_cell_volume                     2813.9(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  0.1126
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87260
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.6896
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0925P)²+27.7327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                6097
_reflns_number_total             9911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02699a2.cif
_cod_data_source_block           d20816
_cod_depositor_comments
'Adding full bibliography for 7126517--7126522.cif.'
_cod_database_code               7126521
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.309(2) 0.5550(13) 0.9636(8) 0.085(6) Uani 1 1 d . . .
C2 C 0.5584(17) 0.6078(13) 0.9225(7) 0.075(4) Uani 1 1 d . . .
C3 C 0.5669(18) 0.6856(11) 1.0513(7) 0.075(4) Uani 1 1 d . . .
C4 C 0.616(2) 0.8301(14) 0.9587(8) 0.085(5) Uani 1 1 d . . .
C5 C 0.3810(14) 0.7723(11) 1.0107(6) 0.059(3) Uani 1 1 d . . .
C6 C 0.2527(14) 0.4510(13) 0.2326(7) 0.064(4) Uani 1 1 d . . .
C7 C 0.206(2) 0.5436(12) 0.3530(9) 0.102(7) Uani 1 1 d . . .
C8 C 0.3466(17) 0.6789(12) 0.2702(8) 0.073(4) Uani 1 1 d . . .
C9 C 0.0681(16) 0.6394(11) 0.2785(7) 0.070(4) Uani 1 1 d . . .
C10 C 0.142(2) 0.5791(12) 0.1548(9) 0.119(8) Uani 1 1 d . . .
C11 C 0.3245(12) 0.9368(10) 0.8814(6) 0.050(3) Uani 1 1 d . . .
H11 H 0.2878 0.9061 0.9174 0.060 Uiso 1 1 calc R . .
C12 C 0.3410(14) 1.0390(10) 0.8765(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.3134 1.0777 0.9076 0.071 Uiso 1 1 calc R . .
C13 C 0.3981(13) 1.0853(11) 0.8257(6) 0.058(3) Uani 1 1 d . . .
H13 H 0.4084 1.1558 0.8210 0.070 Uiso 1 1 calc R . .
C14 C 0.4398(12) 1.0295(9) 0.7823(6) 0.048(3) Uani 1 1 d . . .
H14 H 0.4865 1.0624 0.7496 0.058 Uiso 1 1 calc R . .
C15 C 0.4122(12) 0.9220(9) 0.7868(6) 0.047(3) Uani 1 1 d . . .
C16 C 0.4482(12) 0.8502(8) 0.7432(5) 0.046(3) Uani 1 1 d . . .
C17 C 0.4997(11) 0.8591(9) 0.6832(5) 0.043(3) Uani 1 1 d . . .
C18 C 0.5372(12) 0.9519(9) 0.6489(6) 0.046(3) Uani 1 1 d . . .
C19 C 0.6660(14) 1.0263(10) 0.6596(6) 0.060(4) Uani 1 1 d . . .
H19 H 0.7329 1.0168 0.6904 0.072 Uiso 1 1 calc R . .
C20 C 0.7021(17) 1.1136(11) 0.6277(7) 0.074(4) Uani 1 1 d . . .
H20 H 0.7921 1.1631 0.6364 0.089 Uiso 1 1 calc R . .
C21 C 0.6065(16) 1.1280(11) 0.5835(6) 0.063(4) Uani 1 1 d . . .
H21 H 0.6300 1.1880 0.5612 0.075 Uiso 1 1 calc R . .
C22 C 0.4799(16) 1.0579(12) 0.5715(7) 0.071(4) Uani 1 1 d . . .
H22 H 0.4140 1.0694 0.5411 0.085 Uiso 1 1 calc R . .
C23 C 0.4434(14) 0.9685(11) 0.6027(7) 0.065(4) Uani 1 1 d . . .
H23 H 0.3537 0.9184 0.5925 0.078 Uiso 1 1 calc R . .
C24 C 0.5080(12) 0.7614(9) 0.6649(5) 0.045(3) Uani 1 1 d . . .
C25 C 0.5616(12) 0.7301(9) 0.6096(5) 0.044(3) Uani 1 1 d . . .
C26 C 0.4966(15) 0.7142(12) 0.5416(6) 0.068(4) Uani 1 1 d . . .
H26 H 0.4173 0.7265 0.5303 0.082 Uiso 1 1 calc R . .
C27 C 0.5512(17) 0.6804(15) 0.4918(8) 0.091(5) Uani 1 1 d . . .
H27 H 0.5069 0.6674 0.4463 0.109 Uiso 1 1 calc R . .
C28 C 0.6637(14) 0.6659(12) 0.5064(7) 0.064(4) Uani 1 1 d . . .
H28 H 0.6987 0.6438 0.4710 0.077 Uiso 1 1 calc R . .
C29 C 0.7304(15) 0.6818(10) 0.5706(7) 0.063(4) Uani 1 1 d . . .
H29 H 0.8105 0.6703 0.5800 0.076 Uiso 1 1 calc R . .
C30 C 0.6794(14) 0.7152(10) 0.6223(7) 0.060(3) Uani 1 1 d . . .
H30 H 0.7266 0.7280 0.6673 0.072 Uiso 1 1 calc R . .
C31 C 0.4561(12) 0.6963(9) 0.7124(6) 0.046(3) Uani 1 1 d . . .
C32 C 0.4186(12) 0.5852(9) 0.7179(5) 0.043(3) Uani 1 1 d . . .
C33 C 0.4312(13) 0.5083(10) 0.6728(6) 0.055(3) Uani 1 1 d . . .
H33 H 0.4703 0.5275 0.6351 0.066 Uiso 1 1 calc R . .
C34 C 0.3867(15) 0.4061(10) 0.6836(7) 0.061(4) Uani 1 1 d . . .
H34 H 0.3951 0.3539 0.6532 0.074 Uiso 1 1 calc R . .
C35 C 0.3297(14) 0.3770(10) 0.7378(6) 0.057(3) Uani 1 1 d . . .
H35 H 0.2996 0.3058 0.7459 0.068 Uiso 1 1 calc R . .
C36 C 0.3183(15) 0.4551(10) 0.7795(6) 0.061(4) Uani 1 1 d . . .
H36 H 0.2791 0.4360 0.8172 0.073 Uiso 1 1 calc R . .
C37 C -0.1278(12) 0.4061(11) 0.3767(6) 0.057(3) Uani 1 1 d . . .
H37 H -0.1350 0.4685 0.3634 0.069 Uiso 1 1 calc R . .
C38 C -0.1405(14) 0.3883(11) 0.4417(7) 0.065(4) Uani 1 1 d . . .
H38 H -0.1611 0.4341 0.4715 0.078 Uiso 1 1 calc R . .
C39 C -0.1217(14) 0.3008(12) 0.4603(7) 0.068(4) Uani 1 1 d . . .
H39 H -0.1257 0.2869 0.5048 0.081 Uiso 1 1 calc R . .
C40 C -0.0973(12) 0.2335(10) 0.4161(6) 0.051(3) Uani 1 1 d . . .
H40 H -0.0857 0.1729 0.4299 0.061 Uiso 1 1 calc R . .
C41 C -0.0893(12) 0.2530(9) 0.3511(5) 0.046(3) Uani 1 1 d . . .
C42 C -0.0572(11) 0.1927(9) 0.3005(5) 0.042(3) Uani 1 1 d . . .
C43 C -0.0344(12) 0.0995(9) 0.2964(5) 0.045(3) Uani 1 1 d . . .
C44 C -0.0475(13) 0.0244(10) 0.3446(6) 0.051(3) Uani 1 1 d . . .
C45 C 0.0616(16) 0.0180(12) 0.3818(8) 0.077(4) Uani 1 1 d . . .
H45 H 0.1488 0.0636 0.3784 0.092 Uiso 1 1 calc R . .
C46 C 0.0423(18) -0.0595(14) 0.4265(8) 0.087(5) Uani 1 1 d . . .
H46 H 0.1174 -0.0663 0.4521 0.104 Uiso 1 1 calc R . .
C47 C -0.0808(17) -0.1220(12) 0.4323(8) 0.071(4) Uani 1 1 d . . .
H47 H -0.0923 -0.1720 0.4623 0.085 Uiso 1 1 calc R . .
C48 C -0.1871(16) -0.1143(10) 0.3960(7) 0.068(4) Uani 1 1 d . . .
H48 H -0.2737 -0.1603 0.3999 0.082 Uiso 1 1 calc R . .
C49 C -0.1735(15) -0.0393(11) 0.3520(7) 0.065(4) Uani 1 1 d . . .
H49 H -0.2500 -0.0327 0.3279 0.078 Uiso 1 1 calc R . .
C50 C 0.0058(12) 0.0879(9) 0.2329(5) 0.044(3) Uani 1 1 d . . .
C51 C 0.0480(12) 0.0053(9) 0.2069(5) 0.046(3) Uani 1 1 d . . .
C52 C -0.0362(15) -0.1010(10) 0.1985(7) 0.063(4) Uani 1 1 d . . .
H52 H -0.1212 -0.1210 0.2102 0.076 Uiso 1 1 calc R . .
C53 C 0.0044(17) -0.1774(10) 0.1730(8) 0.072(4) Uani 1 1 d . . .
H53 H -0.0532 -0.2501 0.1674 0.087 Uiso 1 1 calc R . .
C54 C 0.1254(17) -0.1500(12) 0.1560(7) 0.073(4) Uani 1 1 d . . .
H54 H 0.1515 -0.2037 0.1385 0.088 Uiso 1 1 calc R . .
C55 C 0.2102(16) -0.0460(13) 0.1637(7) 0.072(4) Uani 1 1 d . . .
H55 H 0.2944 -0.0267 0.1511 0.086 Uiso 1 1 calc R . .
C56 C 0.1702(14) 0.0316(11) 0.1905(6) 0.058(3) Uani 1 1 d . . .
H56 H 0.2294 0.1040 0.1975 0.069 Uiso 1 1 calc R . .
C57 C -0.0029(11) 0.1727(9) 0.2012(5) 0.042(3) Uani 1 1 d . . .
C58 C 0.0063(12) 0.2004(9) 0.1345(6) 0.045(3) Uani 1 1 d . . .
C59 C 0.0312(14) 0.1441(11) 0.0824(6) 0.059(3) Uani 1 1 d . . .
H59 H 0.0481 0.0824 0.0885 0.071 Uiso 1 1 calc R . .
C60 C 0.0308(15) 0.1802(12) 0.0207(6) 0.069(4) Uani 1 1 d . . .
H60 H 0.0424 0.1405 -0.0165 0.083 Uiso 1 1 calc R . .
C61 C 0.0140(14) 0.2715(11) 0.0133(6) 0.059(3) Uani 1 1 d . . .
H61 H 0.0212 0.2993 -0.0275 0.071 Uiso 1 1 calc R . .
C62 C -0.0136(12) 0.3226(9) 0.0659(5) 0.048(3) Uani 1 1 d . . .
H62 H -0.0299 0.3846 0.0603 0.057 Uiso 1 1 calc R . .
N1 N 0.3582(10) 0.8783(7) 0.8375(5) 0.048(2) Uani 1 1 d . . .
N2 N 0.4233(9) 0.7536(7) 0.7601(4) 0.043(2) Uani 1 1 d . . .
N3 N 0.3583(10) 0.5555(7) 0.7707(4) 0.044(2) Uani 1 1 d . . .
N4 N -0.1061(10) 0.3408(8) 0.3317(5) 0.050(2) Uani 1 1 d . . .
N5 N -0.0395(9) 0.2346(7) 0.2425(4) 0.045(2) Uani 1 1 d . . .
N6 N -0.0183(10) 0.2880(8) 0.1248(4) 0.047(2) Uani 1 1 d . . .
O1 O 0.2176(12) 0.4830(10) 0.9594(6) 0.101(4) Uani 1 1 d . . .
O2 O 0.6120(13) 0.5559(10) 0.9013(6) 0.099(4) Uani 1 1 d . . .
O3 O 0.6236(12) 0.6851(7) 1.1028(5) 0.075(3) Uani 1 1 d . . .
O4 O 0.6972(13) 0.9091(10) 0.9544(6) 0.101(4) Uani 1 1 d . . .
O5 O 0.3318(11) 0.8228(9) 1.0377(5) 0.086(3) Uani 1 1 d . . .
O6 O 0.2901(10) 0.3837(9) 0.2206(5) 0.077(3) Uani 1 1 d . . .
O7 O 0.2120(12) 0.5391(10) 0.4070(5) 0.096(4) Uani 1 1 d . . .
O8 O 0.4451(12) 0.7467(8) 0.2783(6) 0.083(3) Uani 1 1 d . . .
O9 O 0.0009(13) 0.6830(10) 0.2950(8) 0.117(5) Uani 1 1 d . . .
O10 O 0.1417(15) 0.5978(9) 0.1013(6) 0.109(4) Uani 1 1 d . . .
Sn1 Sn 0.33725(9) 0.69780(6) 0.83997(4) 0.0482(2) Uani 1 1 d . . .
Sn2 Sn -0.05715(9) 0.37660(6) 0.22278(4) 0.0498(2) Uani 1 1 d . . .
W1 W 0.46829(6) 0.69202(4) 0.96512(2) 0.05579(19) Uani 1 1 d . . .
W2 W 0.17404(6) 0.55753(4) 0.25301(3) 0.0598(2) 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'
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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O1 C1 W1 175.0(16) . . ?
O2 C2 W1 175.7(12) . . ?
O3 C3 W1 177.3(12) . . ?
O4 C4 W1 178.6(18) . . ?
O5 C5 W1 178.1(12) . . ?
O6 C6 W2 175.4(12) . . ?
O7 C7 W2 172.6(19) . . ?
O8 C8 W2 178.0(15) . . ?
O9 C9 W2 176.2(14) . . ?
O10 C10 W2 171(2) . . ?
N1 C11 C12 122.5(11) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.1(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.8(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 118.7(11) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 120.6(10) . . ?
N1 C15 C16 113.6(10) . . ?
C14 C15 C16 125.6(10) . . ?
N2 C16 C17 110.8(10) . . ?
N2 C16 C15 115.8(10) . . ?
C17 C16 C15 133.4(10) . . ?
C24 C17 C16 105.5(10) . . ?
C24 C17 C18 127.8(10) . . ?
C16 C17 C18 126.7(10) . . ?
C19 C18 C23 116.4(11) . . ?
C19 C18 C17 122.5(11) . . ?
C23 C18 C17 121.1(11) . . ?
C20 C19 C18 122.9(13) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C21 C20 C19 118.9(14) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.3(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.9(14) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.5(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C17 C24 C31 106.6(10) . . ?
C17 C24 C25 128.4(11) . . ?
C31 C24 C25 125.0(10) . . ?
C30 C25 C26 117.7(11) . . ?
C30 C25 C24 120.1(11) . . ?
C26 C25 C24 122.2(11) . . ?
C27 C26 C25 118.7(14) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 121.5(15) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 121.9(13) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 118.9(14) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 121.3(13) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N2 C31 C24 109.3(10) . . ?
N2 C31 C32 114.9(10) . . ?
C24 C31 C32 135.4(10) . . ?
N3 C32 C33 119.5(10) . . ?
N3 C32 C31 114.1(10) . . ?
C33 C32 C31 126.2(10) . . ?
C34 C33 C32 119.2(11) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.2(12) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 117.1(12) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
N3 C36 C35 124.1(11) . . ?
N3 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N4 C37 C38 124.0(13) . . ?
N4 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 116.3(12) . . ?
C39 C38 H38 121.9 . . ?
C37 C38 H38 121.9 . . ?
C40 C39 C38 121.2(13) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.4(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
N4 C41 C40 119.3(11) . . ?
N4 C41 C42 114.1(9) . . ?
C40 C41 C42 126.5(11) . . ?
N5 C42 C43 109.3(9) . . ?
N5 C42 C41 115.9(10) . . ?
C43 C42 C41 134.8(10) . . ?
C42 C43 C50 106.2(9) . . ?
C42 C43 C44 129.2(10) . . ?
C50 C43 C44 124.6(11) . . ?
C45 C44 C49 120.0(12) . . ?
C45 C44 C43 121.2(12) . . ?
C49 C44 C43 118.8(11) . . ?
C44 C45 C46 118.6(14) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 120.5(15) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.3(14) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.4(14) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.1(14) . . ?
C44 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C57 C50 C43 106.0(9) . . ?
C57 C50 C51 126.8(10) . . ?
C43 C50 C51 127.2(10) . . ?
C56 C51 C52 118.9(12) . . ?
C56 C51 C50 120.7(11) . . ?
C52 C51 C50 120.4(11) . . ?
C51 C52 C53 119.6(13) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.9(13) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 120.7(13) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 118.5(14) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C51 C56 C55 121.4(14) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
N5 C57 C50 109.1(9) . . ?
N5 C57 C58 116.0(10) . . ?
C50 C57 C58 134.6(10) . . ?
N6 C58 C59 120.0(10) . . ?
N6 C58 C57 113.7(10) . . ?
C59 C58 C57 126.2(10) . . ?
C58 C59 C60 118.4(12) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 120.6(12) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 118.5(11) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
N6 C62 C61 122.2(11) . . ?
N6 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C11 N1 C15 119.1(10) . . ?
C11 N1 Sn1 126.4(8) . . ?
C15 N1 Sn1 114.5(7) . . ?
C16 N2 C31 107.7(9) . . ?
C16 N2 Sn1 125.8(8) . . ?
C31 N2 Sn1 126.3(7) . . ?
C36 N3 C32 118.9(10) . . ?
C36 N3 Sn1 126.5(8) . . ?
C32 N3 Sn1 114.6(7) . . ?
C37 N4 C41 118.7(10) . . ?
C37 N4 Sn2 125.7(9) . . ?
C41 N4 Sn2 114.8(7) . . ?
C57 N5 C42 109.3(9) . . ?
C57 N5 Sn2 125.3(7) . . ?
C42 N5 Sn2 125.3(7) . . ?
C62 N6 C58 120.2(10) . . ?
C62 N6 Sn2 124.8(8) . . ?
C58 N6 Sn2 114.9(7) . . ?
N2 Sn1 N1 70.3(3) . . ?
N2 Sn1 N3 69.8(3) . . ?
N1 Sn1 N3 139.4(3) . . ?
N2 Sn1 W1 126.9(3) . . ?
N1 Sn1 W1 107.2(2) . . ?
N3 Sn1 W1 102.2(2) . . ?
N2 Sn1 Sn2 99.9(3) . 2_566 ?
N1 Sn1 Sn2 89.5(2) . 2_566 ?
N3 Sn1 Sn2 90.4(2) . 2_566 ?
W1 Sn1 Sn2 133.15(4) . 2_566 ?
N5 Sn2 N4 69.7(3) . . ?
N5 Sn2 N6 69.4(3) . . ?
N4 Sn2 N6 138.7(3) . . ?
N5 Sn2 W2 116.7(3) . . ?
N4 Sn2 W2 103.4(2) . . ?
N6 Sn2 W2 100.0(2) . . ?
N5 Sn2 Sn1 101.8(3) . 2_566 ?
N4 Sn2 Sn1 92.9(2) . 2_566 ?
N6 Sn2 Sn1 89.5(2) . 2_566 ?
W2 Sn2 Sn1 141.30(4) . 2_566 ?
C3 W1 C5 90.7(6) . . ?
C3 W1 C2 87.0(6) . . ?
C5 W1 C2 177.5(5) . . ?
C3 W1 C4 90.9(7) . . ?
C5 W1 C4 89.5(6) . . ?
C2 W1 C4 91.5(6) . . ?
C3 W1 C1 94.6(7) . . ?
C5 W1 C1 89.6(6) . . ?
C2 W1 C1 89.6(7) . . ?
C4 W1 C1 174.4(7) . . ?
C3 W1 Sn1 177.1(5) . . ?
C5 W1 Sn1 92.1(4) . . ?
C2 W1 Sn1 90.2(4) . . ?
C4 W1 Sn1 88.4(5) . . ?
C1 W1 Sn1 86.1(5) . . ?
C8 W2 C9 96.4(6) . . ?
C8 W2 C6 93.8(6) . . ?
C9 W2 C6 168.7(6) . . ?
C8 W2 C7 89.0(7) . . ?
C9 W2 C7 85.1(7) . . ?
C6 W2 C7 90.0(6) . . ?
C8 W2 C10 89.6(8) . . ?
C9 W2 C10 92.4(7) . . ?
C6 W2 C10 92.7(6) . . ?
C7 W2 C10 177.0(6) . . ?
C8 W2 Sn2 174.6(4) . . ?
C9 W2 Sn2 88.9(4) . . ?
C6 W2 Sn2 81.1(4) . . ?
C7 W2 Sn2 92.7(5) . . ?
C10 W2 Sn2 89.0(6) . . ?
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 O1 1.105(19) . ?
C1 W1 2.038(19) . ?
C2 O2 1.178(18) . ?
C2 W1 2.011(18) . ?
C3 O3 1.140(16) . ?
C3 W1 1.952(16) . ?
C4 O4 1.147(18) . ?
C4 W1 2.020(19) . ?
C5 O5 1.178(16) . ?
C5 W1 1.978(16) . ?
C6 O6 1.170(16) . ?
C6 W2 2.008(16) . ?
C7 O7 1.105(18) . ?
C7 W2 2.058(18) . ?
C8 O8 1.115(17) . ?
C8 W2 1.965(17) . ?
C9 O9 1.182(18) . ?
C9 W2 1.995(18) . ?
C10 O10 1.144(18) . ?
C10 W2 2.052(19) . ?
C11 N1 1.339(14) . ?
C11 C12 1.366(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(16) . ?
C14 H14 0.9500 . ?
C15 N1 1.350(14) . ?
C15 C16 1.475(16) . ?
C16 N2 1.343(14) . ?
C16 C17 1.426(16) . ?
C17 C24 1.406(15) . ?
C17 C18 1.467(15) . ?
C18 C19 1.377(17) . ?
C18 C23 1.388(18) . ?
C19 C20 1.375(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(18) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.420(15) . ?
C24 C25 1.456(15) . ?
C25 C30 1.381(17) . ?
C25 C26 1.421(17) . ?
C26 C27 1.389(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.32(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N2 1.375(14) . ?
C31 C32 1.449(16) . ?
C32 N3 1.368(14) . ?
C32 C33 1.403(15) . ?
C33 C34 1.358(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(17) . ?
C35 H35 0.9500 . ?
C36 N3 1.325(14) . ?
C36 H36 0.9500 . ?
C37 N4 1.340(15) . ?
C37 C38 1.390(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(15) . ?
C40 H40 0.9500 . ?
C41 N4 1.373(14) . ?
C41 C42 1.437(15) . ?
C42 N5 1.374(13) . ?
C42 C43 1.395(16) . ?
C43 C50 1.449(15) . ?
C43 C44 1.474(16) . ?
C44 C45 1.359(18) . ?
C44 C49 1.381(18) . ?
C45 C46 1.444(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.34(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.33(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.410(18) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C57 1.412(15) . ?
C50 C51 1.470(16) . ?
C51 C56 1.362(17) . ?
C51 C52 1.389(17) . ?
C52 C53 1.380(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.36(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 N5 1.355(14) . ?
C57 C58 1.455(14) . ?
C58 N6 1.357(14) . ?
C58 C59 1.383(16) . ?
C59 C60 1.398(17) . ?
C59 H59 0.9500 . ?
C60 C61 1.355(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.367(17) . ?
C61 H61 0.9500 . ?
C62 N6 1.336(14) . ?
C62 H62 0.9500 . ?
N1 Sn1 2.416(9) . ?
N2 Sn1 2.076(9) . ?
N3 Sn1 2.419(9) . ?
N4 Sn2 2.421(9) . ?
N5 Sn2 2.104(10) . ?
N6 Sn2 2.430(9) . ?
Sn1 W1 2.7618(10) . ?
Sn1 Sn2 2.9054(13) 2_566 ?
Sn2 W2 2.7577(11) . ?
Sn2 Sn1 2.9054(13) 2_566 ?
