#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:53:16 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126519.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_7126519
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         'C78 H54 Cl N9 Sn3'
_chemical_formula_sum            'C78 H54 Cl N9 Sn3'
_chemical_formula_weight         1508.82
_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
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.697(2)
_cell_angle_beta                 98.687(3)
_cell_angle_gamma                92.921(3)
_cell_formula_units_Z            2
_cell_length_a                   14.4606(16)
_cell_length_b                   15.1842(16)
_cell_length_c                   19.5168(18)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.675
_cell_measurement_theta_min      2.222
_cell_volume                     4213.2(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84778
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         14916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0492
_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)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                8881
_reflns_number_total             14916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02699a2.cif
_cod_data_source_block           d20457
_cod_depositor_comments
'Adding full bibliography for 7126517--7126522.cif.'
_cod_database_code               7126519
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 0.5861(4) 1.0315(4) 0.9377(3) 0.0524(14) Uani 1 1 d . . .
H1 H 0.5238 1.0165 0.9448 0.063 Uiso 1 1 calc R . .
C2 C 0.6097(4) 1.1179(4) 0.9291(3) 0.0603(15) Uani 1 1 d . . .
H2 H 0.5654 1.1618 0.9303 0.072 Uiso 1 1 calc R . .
C3 C 0.6992(4) 1.1389(4) 0.9186(3) 0.0655(17) Uani 1 1 d . . .
H3 H 0.7180 1.1984 0.9131 0.079 Uiso 1 1 calc R . .
C4 C 0.7624(4) 1.0738(3) 0.9160(3) 0.0585(15) Uani 1 1 d . . .
H4 H 0.8246 1.0883 0.9084 0.070 Uiso 1 1 calc R . .
C5 C 0.7342(3) 0.9867(3) 0.9246(3) 0.0459(12) Uani 1 1 d . . .
C6 C 0.7936(3) 0.9125(3) 0.9258(2) 0.0404(12) Uani 1 1 d . . .
C7 C 0.8837(3) 0.9004(3) 0.9122(3) 0.0449(12) Uani 1 1 d . . .
C8 C 0.9453(3) 0.9642(3) 0.8841(3) 0.0459(13) Uani 1 1 d . . .
C9 C 0.9141(4) 0.9985(4) 0.8212(3) 0.0626(16) Uani 1 1 d . . .
H9 H 0.8549 0.9780 0.7952 0.075 Uiso 1 1 calc R . .
C10 C 0.9697(5) 1.0629(4) 0.7961(3) 0.0780(19) Uani 1 1 d . . .
H10 H 0.9489 1.0855 0.7528 0.094 Uiso 1 1 calc R . .
C11 C 1.0565(4) 1.0939(4) 0.8353(4) 0.0804(15) Uani 1 1 d . . .
H11 H 1.0934 1.1396 0.8198 0.096 Uiso 1 1 calc R . .
C12 C 1.0873(4) 1.0581(4) 0.8955(3) 0.0576(15) Uani 1 1 d . . .
H12 H 1.1468 1.0777 0.9214 0.069 Uiso 1 1 calc R . .
C13 C 1.0329(4) 0.9934(3) 0.9195(3) 0.0506(13) Uani 1 1 d . . .
H13 H 1.0563 0.9685 0.9613 0.061 Uiso 1 1 calc R . .
C14 C 0.9060(3) 0.8145(3) 0.9303(3) 0.0446(12) Uani 1 1 d . . .
C15 C 0.9962(4) 0.7743(3) 0.9268(3) 0.0521(14) Uani 1 1 d . . .
C16 C 1.0325(4) 0.7675(4) 0.8651(4) 0.0701(17) Uani 1 1 d . . .
H16 H 0.9986 0.7885 0.8248 0.084 Uiso 1 1 calc R . .
C17 C 1.1176(5) 0.7305(4) 0.8610(4) 0.085(2) Uani 1 1 d . . .
H17 H 1.1416 0.7267 0.8182 0.102 Uiso 1 1 calc R . .
C18 C 1.1662(5) 0.6999(4) 0.9181(5) 0.0804(15) Uani 1 1 d . . .
H18 H 1.2240 0.6738 0.9152 0.096 Uiso 1 1 calc R . .
C19 C 1.1333(5) 0.7062(4) 0.9788(5) 0.091(3) Uani 1 1 d . . .
H19 H 1.1679 0.6841 1.0184 0.109 Uiso 1 1 calc R . .
C20 C 1.0484(4) 0.7449(3) 0.9849(3) 0.0649(17) Uani 1 1 d . . .
H20 H 1.0270 0.7509 1.0286 0.078 Uiso 1 1 calc R . .
C21 C 0.8257(3) 0.7781(3) 0.9529(3) 0.0431(12) Uani 1 1 d . . .
C22 C 0.7971(4) 0.6907(3) 0.9723(3) 0.0483(13) Uani 1 1 d . . .
C23 C 0.8523(4) 0.6191(3) 0.9784(3) 0.0598(16) Uani 1 1 d . . .
H23 H 0.9155 0.6240 0.9704 0.072 Uiso 1 1 calc R . .
C24 C 0.8137(4) 0.5396(4) 0.9965(4) 0.0741(19) Uani 1 1 d . . .
H24 H 0.8513 0.4903 1.0017 0.089 Uiso 1 1 calc R . .
C25 C 0.7234(4) 0.5324(4) 1.0067(4) 0.0710(18) Uani 1 1 d . . .
H25 H 0.6969 0.4785 1.0189 0.085 Uiso 1 1 calc R . .
C26 C 0.6709(4) 0.6046(3) 0.9991(3) 0.0623(16) Uani 1 1 d . . .
H26 H 0.6070 0.5993 1.0053 0.075 Uiso 1 1 calc R . .
C27 C 0.7344(4) 0.6634(4) 0.7984(3) 0.0565(14) Uani 1 1 d . . .
H27 H 0.7173 0.6200 0.8274 0.068 Uiso 1 1 calc R . .
C28 C 0.8135(4) 0.6533(4) 0.7681(3) 0.0670(17) Uani 1 1 d . . .
H28 H 0.8499 0.6035 0.7751 0.080 Uiso 1 1 calc R . .
C29 C 0.8388(4) 0.7184(4) 0.7267(3) 0.0664(17) Uani 1 1 d . . .
H29 H 0.8937 0.7141 0.7057 0.080 Uiso 1 1 calc R . .
C30 C 0.7846(4) 0.7874(4) 0.7166(3) 0.0565(15) Uani 1 1 d . . .
H30 H 0.8014 0.8315 0.6880 0.068 Uiso 1 1 calc R . .
C31 C 0.7043(4) 0.7947(3) 0.7476(3) 0.0494(13) Uani 1 1 d . . .
C32 C 0.6397(4) 0.8638(3) 0.7403(3) 0.0488(13) Uani 1 1 d . . .
C33 C 0.6335(4) 0.9403(4) 0.7034(3) 0.0557(15) Uani 1 1 d . . .
C34 C 0.6932(4) 0.9721(4) 0.6552(3) 0.0581(15) Uani 1 1 d . . .
C35 C 0.6950(5) 0.9293(5) 0.5918(4) 0.088(2) Uani 1 1 d . . .
H35 H 0.6596 0.8743 0.5794 0.105 Uiso 1 1 calc R . .
C36 C 0.7468(7) 0.9631(6) 0.5440(4) 0.113(3) Uani 1 1 d . . .
H36 H 0.7454 0.9316 0.4997 0.135 Uiso 1 1 calc R . .
C37 C 0.7979(6) 1.0386(6) 0.5601(5) 0.096(3) Uani 1 1 d . . .
H37 H 0.8326 1.0616 0.5272 0.115 Uiso 1 1 calc R . .
C38 C 0.8009(5) 1.0834(5) 0.6235(5) 0.086(2) Uani 1 1 d . . .
H38 H 0.8396 1.1365 0.6355 0.103 Uiso 1 1 calc R . .
C39 C 0.7471(4) 1.0518(4) 0.6716(3) 0.0697(18) Uani 1 1 d . . .
H39 H 0.7476 1.0847 0.7153 0.084 Uiso 1 1 calc R . .
C40 C 0.5550(4) 0.9825(3) 0.7217(3) 0.0538(14) Uani 1 1 d . . .
C41 C 0.5200(4) 1.0639(4) 0.6929(3) 0.0590(15) Uani 1 1 d . . .
C42 C 0.5244(5) 1.1424(4) 0.7332(4) 0.079(2) Uani 1 1 d . . .
H42 H 0.5497 1.1448 0.7812 0.095 Uiso 1 1 calc R . .
C43 C 0.4929(6) 1.2187(5) 0.7056(5) 0.100(3) Uani 1 1 d . . .
H43 H 0.4975 1.2727 0.7344 0.119 Uiso 1 1 calc R . .
C44 C 0.4557(6) 1.2161(6) 0.6380(5) 0.103(3) Uani 1 1 d . . .
H44 H 0.4340 1.2683 0.6191 0.124 Uiso 1 1 calc R . .
C45 C 0.4493(6) 1.1394(7) 0.5968(4) 0.108(3) Uani 1 1 d . . .
H45 H 0.4219 1.1376 0.5493 0.130 Uiso 1 1 calc R . .
C46 C 0.4825(5) 1.0634(5) 0.6236(3) 0.087(2) Uani 1 1 d . . .
H46 H 0.4794 1.0102 0.5939 0.104 Uiso 1 1 calc R . .
C47 C 0.5159(4) 0.9312(3) 0.7680(3) 0.0485(13) Uani 1 1 d . . .
C48 C 0.4344(4) 0.9342(3) 0.8022(3) 0.0497(13) Uani 1 1 d . . .
C49 C 0.3711(4) 0.9993(4) 0.7989(3) 0.0636(16) Uani 1 1 d . . .
H49 H 0.3781 1.0471 0.7713 0.076 Uiso 1 1 calc R . .
C50 C 0.2982(4) 0.9942(4) 0.8356(3) 0.0706(18) Uani 1 1 d . . .
H50 H 0.2545 1.0389 0.8334 0.085 Uiso 1 1 calc R . .
C51 C 0.2869(4) 0.9243(4) 0.8764(3) 0.0683(17) Uani 1 1 d . . .
H51 H 0.2362 0.9205 0.9021 0.082 Uiso 1 1 calc R . .
C52 C 0.3512(4) 0.8616(4) 0.8780(3) 0.0559(15) Uani 1 1 d . . .
H52 H 0.3446 0.8136 0.9055 0.067 Uiso 1 1 calc R . .
C53 C 0.3543(5) 0.7958(5) 0.6511(4) 0.085(2) Uani 1 1 d . . .
H53 H 0.3147 0.8098 0.6846 0.102 Uiso 1 1 calc R . .
C54 C 0.3514(6) 0.8450(5) 0.5931(4) 0.095(2) Uani 1 1 d . . .
H54 H 0.3113 0.8924 0.5872 0.114 Uiso 1 1 calc R . .
C55 C 0.4084(6) 0.8224(5) 0.5452(4) 0.094(2) Uani 1 1 d . . .
H55 H 0.4069 0.8539 0.5050 0.113 Uiso 1 1 calc R . .
C56 C 0.4681(5) 0.7544(4) 0.5543(3) 0.0784(19) Uani 1 1 d . . .
H56 H 0.5075 0.7390 0.5210 0.094 Uiso 1 1 calc R . .
C57 C 0.4689(5) 0.7088(4) 0.6143(3) 0.0672(17) Uani 1 1 d . . .
C58 C 0.5251(5) 0.6364(4) 0.6306(3) 0.0618(16) Uani 1 1 d . . .
C59 C 0.5952(5) 0.5927(4) 0.5996(3) 0.0664(17) Uani 1 1 d . . .
C60 C 0.6354(5) 0.6118(4) 0.5369(3) 0.0699(18) Uani 1 1 d . . .
C61 C 0.6986(6) 0.6826(5) 0.5382(4) 0.098(3) Uani 1 1 d . . .
H61 H 0.7116 0.7236 0.5784 0.117 Uiso 1 1 calc R . .
C62 C 0.7436(6) 0.6954(5) 0.4820(4) 0.104(3) Uani 1 1 d . . .
H62 H 0.7869 0.7449 0.4836 0.125 Uiso 1 1 calc R . .
C63 C 0.7256(7) 0.6366(6) 0.4239(4) 0.105(3) Uani 1 1 d . . .
H63 H 0.7573 0.6444 0.3854 0.126 Uiso 1 1 calc R . .
C64 C 0.6632(6) 0.5681(6) 0.4219(4) 0.105(3) Uani 1 1 d . . .
H64 H 0.6494 0.5281 0.3811 0.126 Uiso 1 1 calc R . .
C65 C 0.6193(6) 0.5549(5) 0.4771(4) 0.088(2) Uani 1 1 d . . .
H65 H 0.5761 0.5050 0.4745 0.105 Uiso 1 1 calc R . .
C66 C 0.6208(5) 0.5225(4) 0.6408(3) 0.0657(16) Uani 1 1 d . . .
C67 C 0.6876(6) 0.4584(4) 0.6258(3) 0.0751(19) Uani 1 1 d . . .
C68 C 0.7767(6) 0.4819(5) 0.6180(4) 0.091(2) Uani 1 1 d . . .
H68 H 0.7977 0.5427 0.6239 0.110 Uiso 1 1 calc R . .
C69 C 0.8379(7) 0.4191(7) 0.6017(5) 0.123(3) Uani 1 1 d . . .
H69 H 0.9005 0.4375 0.5977 0.148 Uiso 1 1 calc R . .
C70 C 0.8098(9) 0.3305(6) 0.5913(5) 0.125(3) Uani 1 1 d . . .
H70 H 0.8506 0.2881 0.5768 0.150 Uiso 1 1 calc R . .
C71 C 0.7219(8) 0.3053(5) 0.6023(4) 0.111(3) Uani 1 1 d . . .
H71 H 0.7028 0.2441 0.5998 0.133 Uiso 1 1 calc R . .
C72 C 0.6607(6) 0.3682(4) 0.6170(4) 0.092(2) Uani 1 1 d . . .
H72 H 0.5982 0.3495 0.6213 0.110 Uiso 1 1 calc R . .
C73 C 0.5680(5) 0.5294(4) 0.6956(3) 0.0651(17) Uani 1 1 d . . .
C74 C 0.5689(5) 0.4846(4) 0.7608(3) 0.0709(18) Uani 1 1 d . . .
C75 C 0.6304(5) 0.4196(4) 0.7813(4) 0.084(2) Uani 1 1 d . . .
H75 H 0.6757 0.4000 0.7540 0.101 Uiso 1 1 calc R . .
C76 C 0.6209(7) 0.3853(5) 0.8451(4) 0.098(3) Uani 1 1 d . . .
H76 H 0.6598 0.3403 0.8611 0.118 Uiso 1 1 calc R . .
C77 C 0.5570(7) 0.4156(5) 0.8837(4) 0.098(3) Uani 1 1 d . . .
H77 H 0.5511 0.3920 0.9266 0.118 Uiso 1 1 calc R . .
C78 C 0.5020(5) 0.4792(4) 0.8610(4) 0.082(2) Uani 1 1 d . . .
H78 H 0.4579 0.5002 0.8889 0.099 Uiso 1 1 calc R . .
Cl1 Cl 0.42277(10) 0.66511(10) 0.94835(9) 0.0708(5) Uani 1 1 d . . .
N1 N 0.6456(3) 0.9669(3) 0.9367(2) 0.0452(10) Uani 1 1 d . . .
N2 N 0.7587(3) 0.8380(2) 0.9500(2) 0.0438(10) Uani 1 1 d . . .
N3 N 0.7063(3) 0.6831(3) 0.9832(2) 0.0509(11) Uani 1 1 d . . .
N4 N 0.6803(3) 0.7319(3) 0.7889(2) 0.0500(11) Uani 1 1 d . . .
N5 N 0.5691(3) 0.8604(3) 0.7788(2) 0.0493(11) Uani 1 1 d . . .
N6 N 0.4243(3) 0.8652(3) 0.8419(2) 0.0496(11) Uani 1 1 d . . .
N7 N 0.4112(4) 0.7296(3) 0.6607(3) 0.0673(14) Uani 1 1 d . . .
N8 N 0.5111(4) 0.5968(3) 0.6890(2) 0.0640(13) Uani 1 1 d . . .
N9 N 0.5065(4) 0.5145(3) 0.8007(3) 0.0703(14) Uani 1 1 d . . .
Sn1 Sn 0.62314(3) 0.81719(2) 0.980687(18) 0.04734(12) Uani 1 1 d . . .
Sn2 Sn 0.53921(2) 0.75773(2) 0.841749(19) 0.04641(12) Uani 1 1 d . . .
Sn3 Sn 0.41078(3) 0.62894(3) 0.75664(2) 0.06897(15) 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'
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'
K K 0.2009 0.2494 '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 123.8(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 125.5(5) . . ?
N2 C6 C7 109.6(4) . . ?
N2 C6 C5 115.7(4) . . ?
C7 C6 C5 134.5(4) . . ?
C6 C7 C14 107.0(4) . . ?
C6 C7 C8 126.9(4) . . ?
C14 C7 C8 126.1(5) . . ?
C13 C8 C9 118.4(5) . . ?
C13 C8 C7 121.8(5) . . ?
C9 C8 C7 119.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C21 C14 C7 105.6(4) . . ?
C21 C14 C15 128.3(4) . . ?
C7 C14 C15 126.1(4) . . ?
C16 C15 C20 117.9(6) . . ?
C16 C15 C14 120.5(5) . . ?
C20 C15 C14 121.6(5) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.6(7) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N2 C21 C14 109.6(4) . . ?
N2 C21 C22 115.4(4) . . ?
C14 C21 C22 134.7(5) . . ?
N3 C22 C23 120.2(4) . . ?
N3 C22 C21 113.6(4) . . ?
C23 C22 C21 126.1(5) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 122.7(5) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N4 C27 C28 122.9(5) . . ?
N4 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 118.0(5) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N4 C31 C30 119.8(5) . . ?
N4 C31 C32 113.8(5) . . ?
C30 C31 C32 126.4(5) . . ?
N5 C32 C33 109.0(5) . . ?
N5 C32 C31 116.2(4) . . ?
C33 C32 C31 134.7(5) . . ?
C40 C33 C32 105.8(4) . . ?
C40 C33 C34 124.9(5) . . ?
C32 C33 C34 129.3(5) . . ?
C35 C34 C39 116.9(5) . . ?
C35 C34 C33 122.5(6) . . ?
C39 C34 C33 120.5(5) . . ?
C34 C35 C36 122.3(7) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C35 120.4(8) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.8(7) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C47 C40 C33 107.7(5) . . ?
C47 C40 C41 127.9(5) . . ?
C33 C40 C41 124.4(5) . . ?
C42 C41 C46 117.4(6) . . ?
C42 C41 C40 121.8(5) . . ?
C46 C41 C40 120.8(6) . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.0(8) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.1(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.8(7) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N5 C47 C40 108.2(5) . . ?
N5 C47 C48 116.0(4) . . ?
C40 C47 C48 135.7(5) . . ?
N6 C48 C49 120.4(5) . . ?
N6 C48 C47 113.5(5) . . ?
C49 C48 C47 126.1(5) . . ?
C50 C49 C48 119.4(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.5(5) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C51 C52 N6 122.6(5) . . ?
C51 C52 H52 118.7 . . ?
N6 C52 H52 118.7 . . ?
N7 C53 C54 121.9(7) . . ?
N7 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 117.7(7) . . ?
C55 C54 H54 121.2 . . ?
C53 C54 H54 121.2 . . ?
C54 C55 C56 121.3(7) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C57 118.1(7) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
N7 C57 C56 120.7(6) . . ?
N7 C57 C58 114.3(6) . . ?
C56 C57 C58 125.0(7) . . ?
N8 C58 C59 109.0(5) . . ?
N8 C58 C57 116.2(6) . . ?
C59 C58 C57 134.9(6) . . ?
C58 C59 C66 106.2(6) . . ?
C58 C59 C60 129.4(6) . . ?
C66 C59 C60 124.3(6) . . ?
C61 C60 C65 116.7(6) . . ?
C61 C60 C59 121.0(6) . . ?
C65 C60 C59 121.9(6) . . ?
C60 C61 C62 121.1(7) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 119.4(8) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.9(8) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 121.9(7) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C73 C66 C59 105.8(6) . . ?
C73 C66 C67 129.6(6) . . ?
C59 C66 C67 124.6(6) . . ?
C68 C67 C72 116.9(7) . . ?
C68 C67 C66 122.9(6) . . ?
C72 C67 C66 120.2(7) . . ?
C67 C68 C69 121.4(8) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 121.2(9) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C71 C70 C69 118.2(9) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 120.1(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 122.0(8) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
N8 C73 C66 110.8(5) . . ?
N8 C73 C74 115.1(6) . . ?
C66 C73 C74 133.7(6) . . ?
N9 C74 C75 122.1(6) . . ?
N9 C74 C73 113.6(6) . . ?
C75 C74 C73 124.2(7) . . ?
C74 C75 C76 115.9(7) . . ?
C74 C75 H75 122.0 . . ?
C76 C75 H75 122.0 . . ?
C77 C76 C75 120.9(7) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 119.4(8) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
N9 C78 C77 123.0(8) . . ?
N9 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Sn1 125.8(3) . . ?
C5 N1 Sn1 113.9(3) . . ?
C21 N2 C6 108.1(4) . . ?
C21 N2 Sn1 125.0(3) . . ?
C6 N2 Sn1 126.9(3) . . ?
C26 N3 C22 119.1(4) . . ?
C26 N3 Sn1 124.5(4) . . ?
C22 N3 Sn1 116.2(3) . . ?
C27 N4 C31 119.0(5) . . ?
C27 N4 Sn2 125.7(3) . . ?
C31 N4 Sn2 115.3(3) . . ?
C32 N5 C47 109.3(4) . . ?
C32 N5 Sn2 126.1(3) . . ?
C47 N5 Sn2 124.5(3) . . ?
C52 N6 C48 119.1(4) . . ?
C52 N6 Sn2 124.6(3) . . ?
C48 N6 Sn2 116.3(3) . . ?
C53 N7 C57 120.2(6) . . ?
C53 N7 Sn3 124.2(5) . . ?
C57 N7 Sn3 115.4(4) . . ?
C73 N8 C58 108.1(5) . . ?
C73 N8 Sn3 124.7(4) . . ?
C58 N8 Sn3 127.1(4) . . ?
C78 N9 C74 118.6(6) . . ?
C78 N9 Sn3 125.0(5) . . ?
C74 N9 Sn3 116.4(4) . . ?
N2 Sn1 N3 69.02(14) . . ?
N2 Sn1 N1 67.70(14) . . ?
N3 Sn1 N1 136.11(14) . . ?
N2 Sn1 Sn2 91.97(11) . . ?
N3 Sn1 Sn2 88.08(10) . . ?
N1 Sn1 Sn2 86.39(9) . . ?
N5 Sn2 N6 69.63(15) . . ?
N5 Sn2 N4 68.42(15) . . ?
N6 Sn2 N4 138.05(14) . . ?
N5 Sn2 Sn1 106.50(12) . . ?
N6 Sn2 Sn1 92.03(10) . . ?
N4 Sn2 Sn1 100.08(10) . . ?
N5 Sn2 Sn3 107.57(12) . . ?
N6 Sn2 Sn3 92.64(10) . . ?
N4 Sn2 Sn3 99.32(10) . . ?
Sn1 Sn2 Sn3 145.070(16) . . ?
N8 Sn3 N9 69.46(18) . . ?
N8 Sn3 N7 66.89(18) . . ?
N9 Sn3 N7 135.92(19) . . ?
N8 Sn3 Sn2 92.50(12) . . ?
N9 Sn3 Sn2 88.86(12) . . ?
N7 Sn3 Sn2 87.12(11) . . ?
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 1.338(6) . ?
C1 C2 1.369(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.360(6) . ?
C5 C6 1.451(7) . ?
C6 N2 1.362(5) . ?
C6 C7 1.387(7) . ?
C7 C14 1.419(6) . ?
C7 C8 1.476(6) . ?
C8 C13 1.381(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.400(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.406(6) . ?
C14 C15 1.477(7) . ?
C15 C16 1.381(8) . ?
C15 C20 1.383(7) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.340(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.360(6) . ?
C21 C22 1.467(6) . ?
C22 N3 1.362(6) . ?
C22 C23 1.383(7) . ?
C23 C24 1.399(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(7) . ?
C25 H25 0.9500 . ?
C26 N3 1.350(6) . ?
C26 H26 0.9500 . ?
C27 N4 1.341(6) . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.350(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 N4 1.363(6) . ?
C31 C32 1.442(7) . ?
C32 N5 1.355(6) . ?
C32 C33 1.416(7) . ?
C33 C40 1.409(8) . ?
C33 C34 1.462(7) . ?
C34 C35 1.356(8) . ?
C34 C39 1.393(8) . ?
C35 C36 1.394(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.320(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.357(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.402(7) . ?
C40 C41 1.481(7) . ?
C41 C42 1.366(8) . ?
C41 C46 1.378(8) . ?
C42 C43 1.386(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.344(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.350(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.366(6) . ?
C47 C48 1.441(7) . ?
C48 N6 1.369(6) . ?
C48 C49 1.380(7) . ?
C49 C50 1.363(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.362(7) . ?
C51 H51 0.9500 . ?
C52 N6 1.357(6) . ?
C52 H52 0.9500 . ?
C53 N7 1.337(8) . ?
C53 C54 1.404(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.407(8) . ?
C56 H56 0.9500 . ?
C57 N7 1.351(8) . ?
C57 C58 1.429(8) . ?
C58 N8 1.368(7) . ?
C58 C59 1.422(8) . ?
C59 C66 1.418(8) . ?
C59 C60 1.474(8) . ?
C60 C61 1.372(9) . ?
C60 C65 1.378(8) . ?
C61 C62 1.377(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.336(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(10) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C73 1.404(8) . ?
C66 C67 1.449(9) . ?
C67 C68 1.355(9) . ?
C67 C72 1.395(9) . ?
C68 C69 1.383(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N8 1.348(7) . ?
C73 C74 1.491(8) . ?
C74 N9 1.350(8) . ?
C74 C75 1.404(9) . ?
C75 C76 1.410(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.353(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.344(10) . ?
C77 H77 0.9500 . ?
C78 N9 1.341(7) . ?
C78 H78 0.9500 . ?
N1 Sn1 2.517(4) . ?
N2 Sn1 2.151(4) . ?
N3 Sn1 2.417(4) . ?
N4 Sn2 2.456(4) . ?
N5 Sn2 2.129(4) . ?
N6 Sn2 2.388(4) . ?
N7 Sn3 2.513(5) . ?
N8 Sn3 2.152(5) . ?
N9 Sn3 2.409(5) . ?
Sn1 Sn2 2.8521(6) . ?
Sn2 Sn3 2.8632(6) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.014 0.500 1321.9 122.5
