#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:53:16 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126522.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_7126522
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         'C82 H64 F6 N9 O P Sn3'
_chemical_formula_sum            'C82 H64 F6 N9 O P Sn3'
_chemical_formula_weight         1692.46
_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
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9606(18)
_cell_length_b                   20.1323(15)
_cell_length_c                   17.3947(14)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.867
_cell_measurement_theta_min      2.23
_cell_volume                     7576.2(10)
_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  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            108419
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1208P)²+15.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                8792
_reflns_number_total             13382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02699a2.cif
_cod_data_source_block           d21039
_cod_depositor_comments
'Adding full bibliography for 7126517--7126522.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126522
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 0.6000(5) 0.6412(4) 0.3863(6) 0.061(3) Uani 1 1 d . . .
H1 H 0.6092 0.6781 0.4224 0.073 Uiso 1 1 calc R . .
C2 C 0.5971(5) 0.6514(5) 0.3068(6) 0.065(3) Uani 1 1 d . . .
H2 H 0.6047 0.6940 0.2886 0.078 Uiso 1 1 calc R . .
C3 C 0.5827(5) 0.5978(5) 0.2547(6) 0.068(3) Uani 1 1 d . . .
H3 H 0.5810 0.6027 0.1996 0.082 Uiso 1 1 calc R . .
C4 C 0.5709(5) 0.5371(5) 0.2825(6) 0.056(2) Uani 1 1 d . . .
H4 H 0.5596 0.5005 0.2461 0.067 Uiso 1 1 calc R . .
C5 C 0.5753(4) 0.5289(4) 0.3638(5) 0.0431(19) Uani 1 1 d . . .
C6 C 0.5676(4) 0.4684(4) 0.4021(5) 0.046(2) Uani 1 1 d . . .
C7 C 0.5548(4) 0.4013(4) 0.3762(5) 0.044(2) Uani 1 1 d . . .
C8 C 0.5332(4) 0.3751(4) 0.2925(5) 0.0424(19) Uani 1 1 d . . .
C9 C 0.5725(5) 0.3611(5) 0.2491(6) 0.065(3) Uani 1 1 d . . .
H9 H 0.6154 0.3705 0.2725 0.078 Uiso 1 1 calc R . .
C10 C 0.5495(5) 0.3334(5) 0.1714(7) 0.070(3) Uani 1 1 d . . .
H10 H 0.5772 0.3232 0.1430 0.084 Uiso 1 1 calc R . .
C11 C 0.4886(5) 0.3206(5) 0.1356(6) 0.061(3) Uani 1 1 d . . .
H11 H 0.4734 0.3031 0.0818 0.074 Uiso 1 1 calc R . .
C12 C 0.4490(5) 0.3333(5) 0.1776(6) 0.063(3) Uani 1 1 d . . .
H12 H 0.4062 0.3239 0.1533 0.076 Uiso 1 1 calc R . .
C13 C 0.4712(5) 0.3598(5) 0.2557(6) 0.057(2) Uani 1 1 d . . .
H13 H 0.4433 0.3677 0.2845 0.068 Uiso 1 1 calc R . .
C14 C 0.5575(4) 0.3636(4) 0.4450(5) 0.045(2) Uani 1 1 d . . .
C15 C 0.5486(4) 0.2916(4) 0.4452(5) 0.0400(19) Uani 1 1 d . . .
C16 C 0.4916(4) 0.2630(4) 0.4326(6) 0.056(2) Uani 1 1 d . . .
H16 H 0.4568 0.2909 0.4259 0.068 Uiso 1 1 calc R . .
C17 C 0.4836(5) 0.1955(4) 0.4296(6) 0.058(2) Uani 1 1 d . . .
H17 H 0.4438 0.1773 0.4214 0.070 Uiso 1 1 calc R . .
C18 C 0.5323(5) 0.1543(4) 0.4381(6) 0.058(2) Uani 1 1 d . . .
H18 H 0.5268 0.1075 0.4361 0.069 Uiso 1 1 calc R . .
C19 C 0.5898(5) 0.1811(4) 0.4496(6) 0.060(2) Uani 1 1 d . . .
H19 H 0.6238 0.1525 0.4550 0.072 Uiso 1 1 calc R . .
C20 C 0.5986(4) 0.2487(4) 0.4536(6) 0.057(2) Uani 1 1 d . . .
H20 H 0.6386 0.2664 0.4620 0.069 Uiso 1 1 calc R . .
C21 C 0.5715(4) 0.4095(4) 0.5118(5) 0.044(2) Uani 1 1 d . . .
C22 C 0.5782(4) 0.4036(4) 0.5977(5) 0.0432(19) Uani 1 1 d . . .
C23 C 0.5687(4) 0.3463(4) 0.6352(5) 0.049(2) Uani 1 1 d . . .
H23 H 0.5596 0.3057 0.6058 0.059 Uiso 1 1 calc R . .
C24 C 0.5728(5) 0.3488(5) 0.7161(6) 0.060(3) Uani 1 1 d . . .
H24 H 0.5660 0.3096 0.7425 0.072 Uiso 1 1 calc R . .
C25 C 0.5866(5) 0.4079(5) 0.7590(6) 0.059(2) Uani 1 1 d . . .
H25 H 0.5888 0.4105 0.8145 0.071 Uiso 1 1 calc R . .
C26 C 0.5970(4) 0.4637(5) 0.7175(5) 0.052(2) Uani 1 1 d . . .
H26 H 0.6077 0.5044 0.7463 0.063 Uiso 1 1 calc R . .
C27 C 0.7235(4) 0.6330(4) 0.7703(5) 0.045(2) Uani 1 1 d . . .
H27 H 0.7096 0.6684 0.7325 0.054 Uiso 1 1 calc R . .
C28 C 0.7320(5) 0.6442(5) 0.8515(6) 0.059(2) Uani 1 1 d . . .
H28 H 0.7249 0.6869 0.8699 0.070 Uiso 1 1 calc R . .
C29 C 0.7512(5) 0.5919(5) 0.9054(6) 0.060(2) Uani 1 1 d . . .
H29 H 0.7577 0.5986 0.9617 0.072 Uiso 1 1 calc R . .
C30 C 0.7607(5) 0.5309(4) 0.8782(5) 0.056(2) Uani 1 1 d . . .
H30 H 0.7732 0.4947 0.9151 0.068 Uiso 1 1 calc R . .
C31 C 0.7520(4) 0.5223(4) 0.7953(5) 0.0427(19) Uani 1 1 d . . .
C32 C 0.7591(4) 0.4611(4) 0.7558(5) 0.0399(18) Uani 1 1 d . . .
C33 C 0.7742(4) 0.3943(4) 0.7818(5) 0.044(2) Uani 1 1 d . . .
C34 C 0.7898(4) 0.3687(4) 0.8674(5) 0.047(2) Uani 1 1 d . . .
C35 C 0.8517(5) 0.3566(5) 0.9128(6) 0.065(3) Uani 1 1 d . . .
H35 H 0.8829 0.3632 0.8890 0.078 Uiso 1 1 calc R . .
C36 C 0.8673(5) 0.3347(6) 0.9932(6) 0.071(3) Uani 1 1 d . . .
H36 H 0.9094 0.3268 1.0243 0.085 Uiso 1 1 calc R . .
C37 C 0.8230(6) 0.3244(5) 1.0278(6) 0.064(3) Uani 1 1 d . . .
H37 H 0.8341 0.3106 1.0831 0.077 Uiso 1 1 calc R . .
C38 C 0.7615(5) 0.3344(5) 0.9816(6) 0.065(3) Uani 1 1 d . . .
H38 H 0.7303 0.3267 1.0051 0.079 Uiso 1 1 calc R . .
C39 C 0.7455(5) 0.3554(5) 0.9022(6) 0.059(2) Uani 1 1 d . . .
H39 H 0.7031 0.3608 0.8707 0.070 Uiso 1 1 calc R . .
C40 C 0.7697(4) 0.3561(4) 0.7124(5) 0.0415(19) Uani 1 1 d . . .
C41 C 0.7700(4) 0.2834(4) 0.7086(5) 0.045(2) Uani 1 1 d . . .
C42 C 0.8210(5) 0.2456(4) 0.7535(6) 0.056(2) Uani 1 1 d . . .
H42 H 0.8578 0.2674 0.7856 0.067 Uiso 1 1 calc R . .
C43 C 0.8189(5) 0.1770(4) 0.7521(6) 0.058(2) Uani 1 1 d . . .
H43 H 0.8542 0.1521 0.7827 0.070 Uiso 1 1 calc R . .
C44 C 0.7659(5) 0.1446(4) 0.7067(6) 0.061(3) Uani 1 1 d . . .
H44 H 0.7640 0.0974 0.7070 0.073 Uiso 1 1 calc R . .
C45 C 0.7150(5) 0.1813(5) 0.6602(7) 0.064(3) Uani 1 1 d . . .
H45 H 0.6788 0.1593 0.6268 0.077 Uiso 1 1 calc R . .
C46 C 0.7172(5) 0.2502(4) 0.6626(6) 0.057(2) Uani 1 1 d . . .
H46 H 0.6818 0.2750 0.6321 0.068 Uiso 1 1 calc R . .
C47 C 0.7550(4) 0.4017(4) 0.6472(5) 0.0408(19) Uani 1 1 d . . .
C48 C 0.7488(4) 0.3981(4) 0.5610(5) 0.0425(19) Uani 1 1 d . . .
C49 C 0.7594(4) 0.3429(4) 0.5203(6) 0.052(2) Uani 1 1 d . . .
H49 H 0.7712 0.3021 0.5489 0.062 Uiso 1 1 calc R . .
C50 C 0.7531(4) 0.3463(5) 0.4394(6) 0.055(2) Uani 1 1 d . . .
H50 H 0.7616 0.3086 0.4120 0.067 Uiso 1 1 calc R . .
C51 C 0.7347(4) 0.4045(5) 0.3989(5) 0.052(2) Uani 1 1 d . . .
H51 H 0.7299 0.4075 0.3426 0.063 Uiso 1 1 calc R . .
C52 C 0.7229(4) 0.4588(4) 0.4389(5) 0.0424(19) Uani 1 1 d . . .
H52 H 0.7093 0.4989 0.4097 0.051 Uiso 1 1 calc R . .
C53 C 0.7801(5) 0.6403(6) 0.4093(7) 0.070(3) Uani 1 1 d . . .
H53 H 0.7618 0.6781 0.4247 0.084 Uiso 1 1 calc R . .
C54 C 0.7700(5) 0.6305(6) 0.3300(7) 0.076(3) Uani 1 1 d . . .
H54 H 0.7450 0.6603 0.2902 0.092 Uiso 1 1 calc R . .
C55 C 0.7971(5) 0.5755(6) 0.3069(6) 0.071(3) Uani 1 1 d . . .
H55 H 0.7917 0.5679 0.2511 0.085 Uiso 1 1 calc R . .
C56 C 0.8317(5) 0.5325(6) 0.3659(6) 0.063(3) Uani 1 1 d . . .
H56 H 0.8490 0.4940 0.3505 0.076 Uiso 1 1 calc R . .
C57 C 0.8413(4) 0.5447(5) 0.4465(5) 0.047(2) Uani 1 1 d . . .
C58 C 0.8755(4) 0.5036(4) 0.5161(5) 0.048(2) Uani 1 1 d . . .
C59 C 0.9090(4) 0.4448(4) 0.5242(6) 0.050(2) Uani 1 1 d . . .
C60 C 0.9305(4) 0.4067(5) 0.4658(5) 0.053(2) Uani 1 1 d . . .
C61 C 0.9611(5) 0.4393(5) 0.4189(6) 0.065(3) Uani 1 1 d . . .
H61 H 0.9626 0.4864 0.4186 0.078 Uiso 1 1 calc R . .
C62 C 0.9894(5) 0.4029(7) 0.3728(6) 0.074(3) Uani 1 1 d . . .
H62 H 1.0105 0.4255 0.3421 0.089 Uiso 1 1 calc R . .
C63 C 0.9870(5) 0.3351(7) 0.3712(7) 0.079(3) Uani 1 1 d . . .
H63 H 1.0067 0.3105 0.3403 0.094 Uiso 1 1 calc R . .
C64 C 0.9549(5) 0.3023(6) 0.4160(7) 0.074(3) Uani 1 1 d . . .
H64 H 0.9525 0.2552 0.4152 0.089 Uiso 1 1 calc R . .
C65 C 0.9267(5) 0.3384(5) 0.4612(6) 0.061(3) Uani 1 1 d . . .
H65 H 0.9041 0.3156 0.4899 0.074 Uiso 1 1 calc R . .
C66 C 0.9272(4) 0.4277(4) 0.6080(6) 0.049(2) Uani 1 1 d . . .
C67 C 0.9638(4) 0.3677(4) 0.6456(6) 0.054(2) Uani 1 1 d . . .
C68 C 1.0243(5) 0.3608(5) 0.6522(7) 0.069(3) Uani 1 1 d . . .
H68 H 1.0448 0.3967 0.6366 0.083 Uiso 1 1 calc R . .
C69 C 1.0566(6) 0.3029(6) 0.6809(8) 0.089(4) Uani 1 1 d . . .
H69 H 1.0991 0.2998 0.6861 0.106 Uiso 1 1 calc R . .
C70 C 1.0275(7) 0.2502(6) 0.7017(8) 0.092(4) Uani 1 1 d . . .
H70 H 1.0494 0.2101 0.7211 0.110 Uiso 1 1 calc R . .
C71 C 0.9657(7) 0.2557(6) 0.6943(7) 0.082(3) Uani 1 1 d . . .
H71 H 0.9449 0.2191 0.7078 0.098 Uiso 1 1 calc R . .
C72 C 0.9348(5) 0.3136(5) 0.6676(6) 0.065(3) Uani 1 1 d . . .
H72 H 0.8927 0.3172 0.6640 0.078 Uiso 1 1 calc R . .
C73 C 0.9038(4) 0.4764(4) 0.6465(5) 0.045(2) Uani 1 1 d . . .
C74 C 0.9116(4) 0.4924(5) 0.7312(5) 0.050(2) Uani 1 1 d . . .
C75 C 0.9447(5) 0.4535(5) 0.7980(6) 0.063(3) Uani 1 1 d . . .
H75 H 0.9627 0.4127 0.7905 0.076 Uiso 1 1 calc R . .
C76 C 0.9506(5) 0.4756(6) 0.8749(6) 0.071(3) Uani 1 1 d . . .
H76 H 0.9735 0.4504 0.9213 0.085 Uiso 1 1 calc R . .
C77 C 0.9223(5) 0.5361(6) 0.8846(6) 0.071(3) Uani 1 1 d . . .
H77 H 0.9258 0.5522 0.9373 0.085 Uiso 1 1 calc R . .
C78 C 0.8907(5) 0.5698(5) 0.8173(5) 0.057(2) Uani 1 1 d . . .
H78 H 0.8712 0.6101 0.8238 0.068 Uiso 1 1 calc R . .
C79 C 1.0930(10) 0.2014(11) 0.5028(12) 0.171(8) Uiso 1 1 d . . .
H79A H 1.0915 0.2499 0.4984 0.257 Uiso 1 1 calc R . .
H79B H 1.1285 0.1882 0.5500 0.257 Uiso 1 1 calc R . .
H79C H 1.0548 0.1851 0.5097 0.257 Uiso 1 1 calc R . .
C80 C 1.0994(9) 0.1722(9) 0.4268(11) 0.137(6) Uiso 1 1 d . . .
H80A H 1.0642 0.1861 0.3786 0.165 Uiso 1 1 calc R . .
H80B H 1.1381 0.1881 0.4196 0.165 Uiso 1 1 calc R . .
C81 C 1.1152(9) 0.0707(10) 0.3650(12) 0.143(6) Uiso 1 1 d . . .
H81A H 1.1556 0.0869 0.3638 0.172 Uiso 1 1 calc R . .
H81B H 1.0827 0.0816 0.3126 0.172 Uiso 1 1 calc R . .
C82 C 1.1173(12) -0.0067(13) 0.3828(15) 0.210(10) Uiso 1 1 d . . .
H82A H 1.0911 -0.0168 0.4157 0.316 Uiso 1 1 calc R . .
H82B H 1.1599 -0.0201 0.4127 0.316 Uiso 1 1 calc R . .
H82C H 1.1021 -0.0310 0.3311 0.316 Uiso 1 1 calc R . .
F1 F 0.2586(4) 0.2590(5) -0.0258(4) 0.123(3) Uani 1 1 d . . .
F2 F 0.2360(3) 0.2575(3) -0.1614(4) 0.090(2) Uani 1 1 d . . .
F3 F 0.3271(3) 0.3032(4) -0.1467(4) 0.110(3) Uani 1 1 d . . .
F4 F 0.3512(3) 0.3023(4) -0.0122(4) 0.097(2) Uani 1 1 d . . .
F5 F 0.3228(4) 0.2087(4) -0.0816(5) 0.129(2) Uani 1 1 d . . .
F6 F 0.2643(4) 0.3513(4) -0.0920(5) 0.129(2) Uani 1 1 d . . .
N1 N 0.5908(3) 0.5828(3) 0.4152(4) 0.0470(17) Uani 1 1 d . . .
N2 N 0.5780(3) 0.4713(3) 0.4841(4) 0.0404(16) Uani 1 1 d . . .
N3 N 0.5927(3) 0.4618(3) 0.6388(4) 0.0441(16) Uani 1 1 d . . .
N4 N 0.7341(3) 0.5739(3) 0.7436(4) 0.0417(16) Uani 1 1 d . . .
N5 N 0.7492(3) 0.4635(3) 0.6747(4) 0.0424(16) Uani 1 1 d . . .
N6 N 0.7305(3) 0.4560(3) 0.5204(4) 0.0410(16) Uani 1 1 d . . .
N7 N 0.8151(4) 0.5995(4) 0.4695(4) 0.0517(18) Uani 1 1 d . . .
N8 N 0.8730(3) 0.5221(3) 0.5894(4) 0.0443(16) Uani 1 1 d . . .
N9 N 0.8845(3) 0.5504(4) 0.7407(4) 0.0497(18) Uani 1 1 d . . .
P1 P 0.29326(13) 0.28023(12) -0.08568(15) 0.0565(6) Uani 1 1 d . . .
Sn1 Sn 0.59017(3) 0.56033(3) 0.55396(4) 0.04395(19) Uani 1 1 d . . .
Sn2 Sn 0.72357(3) 0.54989(3) 0.60275(3) 0.04034(18) Uani 1 1 d . . .
Sn3 Sn 0.83911(3) 0.61645(3) 0.61513(4) 0.0506(2) Uani 1 1 d . . .
O1C O 1.1006(5) 0.0991(6) 0.4344(7) 0.128(4) 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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 123.7(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.8(8) . . ?
N1 C5 C6 114.5(7) . . ?
C4 C5 C6 126.7(8) . . ?
N2 C6 C7 108.4(7) . . ?
N2 C6 C5 116.5(7) . . ?
C7 C6 C5 135.0(8) . . ?
C14 C7 C6 107.4(7) . . ?
C14 C7 C8 123.8(7) . . ?
C6 C7 C8 128.3(7) . . ?
C9 C8 C13 117.3(8) . . ?
C9 C8 C7 123.2(8) . . ?
C13 C8 C7 119.4(8) . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.4(9) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.3(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.1(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.5(9) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C7 C14 C21 106.1(7) . . ?
C7 C14 C15 124.9(7) . . ?
C21 C14 C15 129.0(8) . . ?
C16 C15 C20 117.3(8) . . ?
C16 C15 C14 122.6(8) . . ?
C20 C15 C14 120.0(7) . . ?
C17 C16 C15 121.8(9) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.9(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.2(9) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N2 C21 C14 108.9(7) . . ?
N2 C21 C22 116.9(7) . . ?
C14 C21 C22 134.3(8) . . ?
N3 C22 C23 121.6(8) . . ?
N3 C22 C21 113.2(7) . . ?
C23 C22 C21 125.1(8) . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 117.4(9) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
N3 C26 C25 122.6(9) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N4 C27 C28 121.7(8) . . ?
N4 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 118.3(8) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.1(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 119.9(7) . . ?
N4 C31 C32 113.5(7) . . ?
C30 C31 C32 126.5(8) . . ?
N5 C32 C33 107.7(7) . . ?
N5 C32 C31 117.2(7) . . ?
C33 C32 C31 135.1(7) . . ?
C40 C33 C32 107.8(7) . . ?
C40 C33 C34 126.0(7) . . ?
C32 C33 C34 126.2(7) . . ?
C39 C34 C35 118.7(8) . . ?
C39 C34 C33 122.5(8) . . ?
C35 C34 C33 118.7(8) . . ?
C36 C35 C34 119.6(10) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.3(9) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.4(9) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 121.0(9) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C33 C40 C47 105.3(7) . . ?
C33 C40 C41 125.9(7) . . ?
C47 C40 C41 128.1(7) . . ?
C46 C41 C42 118.1(8) . . ?
C46 C41 C40 119.6(8) . . ?
C42 C41 C40 122.3(8) . . ?
C43 C42 C41 121.1(9) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(9) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C41 C46 C45 121.1(9) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N5 C47 C40 109.8(6) . . ?
N5 C47 C48 114.8(7) . . ?
C40 C47 C48 135.2(7) . . ?
N6 C48 C49 120.1(8) . . ?
N6 C48 C47 113.6(7) . . ?
C49 C48 C47 126.3(8) . . ?
C50 C49 C48 120.7(9) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 118.9(8) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 120.4(8) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 N6 120.9(8) . . ?
C51 C52 H52 119.6 . . ?
N6 C52 H52 119.6 . . ?
C54 C53 N7 124.0(11) . . ?
C54 C53 H53 118.0 . . ?
N7 C53 H53 118.0 . . ?
C53 C54 C55 118.4(10) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 119.2(10) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C57 C56 C55 120.5(10) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 N7 120.3(8) . . ?
C56 C57 C58 127.3(9) . . ?
N7 C57 C58 112.3(7) . . ?
N8 C58 C59 109.7(8) . . ?
N8 C58 C57 116.5(8) . . ?
C59 C58 C57 133.7(8) . . ?
C58 C59 C66 105.8(8) . . ?
C58 C59 C60 132.0(8) . . ?
C66 C59 C60 121.9(8) . . ?
C65 C60 C61 117.8(9) . . ?
C65 C60 C59 121.7(9) . . ?
C61 C60 C59 120.2(9) . . ?
C62 C61 C60 120.5(10) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 120.8(10) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 118.9(10) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 120.1(11) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C60 C65 C64 121.7(10) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C73 C66 C59 107.2(8) . . ?
C73 C66 C67 127.6(8) . . ?
C59 C66 C67 125.2(8) . . ?
C68 C67 C72 117.6(9) . . ?
C68 C67 C66 121.9(8) . . ?
C72 C67 C66 120.2(9) . . ?
C67 C68 C69 121.7(10) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 119.9(12) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 119.4(11) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 120.0(12) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 121.3(10) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
N8 C73 C66 108.3(7) . . ?
N8 C73 C74 116.4(7) . . ?
C66 C73 C74 134.8(8) . . ?
N9 C74 C75 121.5(8) . . ?
N9 C74 C73 114.0(8) . . ?
C75 C74 C73 124.5(9) . . ?
C76 C75 C74 118.7(10) . . ?
C76 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C75 C76 C77 119.7(10) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C78 C77 C76 117.9(10) . . ?
C78 C77 H77 121.1 . . ?
C76 C77 H77 121.1 . . ?
C77 C78 N9 124.3(10) . . ?
C77 C78 H78 117.9 . . ?
N9 C78 H78 117.9 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1C C80 C79 108.3(16) . . ?
O1C C80 H80A 110.0 . . ?
C79 C80 H80A 110.0 . . ?
O1C C80 H80B 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
O1C C81 C82 102.8(16) . . ?
O1C C81 H81A 111.2 . . ?
C82 C81 H81A 111.2 . . ?
O1C C81 H81B 111.2 . . ?
C82 C81 H81B 111.2 . . ?
H81A C81 H81B 109.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C1 N1 C5 119.5(8) . . ?
C1 N1 Sn1 126.2(6) . . ?
C5 N1 Sn1 114.1(5) . . ?
C21 N2 C6 109.2(6) . . ?
C21 N2 Sn1 125.2(5) . . ?
C6 N2 Sn1 125.1(5) . . ?
C26 N3 C22 118.9(7) . . ?
C26 N3 Sn1 124.7(6) . . ?
C22 N3 Sn1 115.4(5) . . ?
C27 N4 C31 120.6(7) . . ?
C27 N4 Sn2 124.3(5) . . ?
C31 N4 Sn2 115.1(5) . . ?
C32 N5 C47 109.4(6) . . ?
C32 N5 Sn2 124.5(5) . . ?
C47 N5 Sn2 126.1(5) . . ?
C48 N6 C52 119.0(7) . . ?
C48 N6 Sn2 115.8(5) . . ?
C52 N6 Sn2 124.9(5) . . ?
C53 N7 C57 117.6(8) . . ?
C53 N7 Sn3 125.9(7) . . ?
C57 N7 Sn3 116.5(5) . . ?
C58 N8 C73 109.0(7) . . ?
C58 N8 Sn3 124.9(6) . . ?
C73 N8 Sn3 125.3(5) . . ?
C78 N9 C74 118.0(8) . . ?
C78 N9 Sn3 126.2(6) . . ?
C74 N9 Sn3 115.4(6) . . ?
F6 P1 F1 89.8(6) . . ?
F6 P1 F4 91.3(4) . . ?
F1 P1 F4 90.9(4) . . ?
F6 P1 F3 88.8(5) . . ?
F1 P1 F3 178.6(5) . . ?
F4 P1 F3 89.5(4) . . ?
F6 P1 F5 178.5(5) . . ?
F1 P1 F5 91.6(5) . . ?
F4 P1 F5 89.3(4) . . ?
F3 P1 F5 89.8(5) . . ?
F6 P1 F2 89.5(4) . . ?
F1 P1 F2 90.5(4) . . ?
F4 P1 F2 178.4(4) . . ?
F3 P1 F2 89.1(4) . . ?
F5 P1 F2 89.9(4) . . ?
N2 Sn1 N1 68.8(2) . . ?
N2 Sn1 N3 68.7(2) . . ?
N1 Sn1 N3 136.8(2) . . ?
N2 Sn1 Sn2 91.72(17) . . ?
N1 Sn1 Sn2 86.99(17) . . ?
N3 Sn1 Sn2 87.45(17) . . ?
N5 Sn2 N6 69.2(2) . . ?
N5 Sn2 N4 69.6(2) . . ?
N6 Sn2 N4 138.8(2) . . ?
N5 Sn2 Sn1 106.91(19) . . ?
N6 Sn2 Sn1 99.03(16) . . ?
N4 Sn2 Sn1 91.09(16) . . ?
N5 Sn2 Sn3 105.63(19) . . ?
N6 Sn2 Sn3 99.45(16) . . ?
N4 Sn2 Sn3 93.08(16) . . ?
Sn1 Sn2 Sn3 146.56(3) . . ?
N8 Sn3 N7 68.4(3) . . ?
N8 Sn3 N9 68.5(2) . . ?
N7 Sn3 N9 136.7(2) . . ?
N8 Sn3 Sn2 87.82(17) . . ?
N7 Sn3 Sn2 88.57(18) . . ?
N9 Sn3 Sn2 85.53(16) . . ?
C81 O1C C80 108.4(13) . . ?
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 1.325(11) . ?
C1 C2 1.376(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.375(11) . ?
C5 C6 1.428(11) . ?
C6 N2 1.367(11) . ?
C6 C7 1.423(12) . ?
C7 C14 1.401(12) . ?
C7 C8 1.469(11) . ?
C8 C9 1.387(12) . ?
C8 C13 1.385(13) . ?
C9 C10 1.392(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.352(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.433(11) . ?
C14 C15 1.464(11) . ?
C15 C16 1.379(12) . ?
C15 C20 1.405(12) . ?
C16 C17 1.370(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.361(10) . ?
C21 C22 1.454(11) . ?
C22 N3 1.356(10) . ?
C22 C23 1.377(12) . ?
C23 C24 1.380(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(13) . ?
C25 H25 0.9500 . ?
C26 N3 1.340(11) . ?
C26 H26 0.9500 . ?
C27 N4 1.329(10) . ?
C27 C28 1.378(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(11) . ?
C30 H30 0.9500 . ?
C31 N4 1.345(10) . ?
C31 C32 1.446(11) . ?
C32 N5 1.352(10) . ?
C32 C33 1.423(11) . ?
C33 C40 1.405(11) . ?
C33 C34 1.502(11) . ?
C34 C39 1.374(13) . ?
C34 C35 1.396(13) . ?
C35 C36 1.395(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.409(11) . ?
C40 C41 1.466(11) . ?
C41 C46 1.379(12) . ?
C41 C42 1.396(12) . ?
C42 C43 1.382(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.357(10) . ?
C47 C48 1.461(11) . ?
C48 N6 1.355(10) . ?
C48 C49 1.382(12) . ?
C49 C50 1.367(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.360(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(12) . ?
C51 H51 0.9500 . ?
C52 N6 1.370(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.336(14) . ?
C53 N7 1.361(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(13) . ?
C56 H56 0.9500 . ?
C57 N7 1.378(11) . ?
C57 C58 1.460(12) . ?
C58 N8 1.348(10) . ?
C58 C59 1.393(12) . ?
C59 C66 1.417(12) . ?
C59 C60 1.483(12) . ?
C60 C65 1.377(14) . ?
C60 C61 1.405(13) . ?
C61 C62 1.396(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.366(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(14) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C73 1.392(12) . ?
C66 C67 1.491(12) . ?
C67 C68 1.363(14) . ?
C67 C72 1.394(13) . ?
C68 C69 1.382(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(18) . ?
C70 H70 0.9500 . ?
C71 C72 1.364(15) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N8 1.365(10) . ?
C73 C74 1.458(11) . ?
C74 N9 1.358(11) . ?
C74 C75 1.396(13) . ?
C75 C76 1.371(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.416(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.338(14) . ?
C77 H77 0.9500 . ?
C78 N9 1.350(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.50(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 O1C 1.48(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O1C 1.47(2) . ?
C81 C82 1.59(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
F1 P1 1.567(7) . ?
F2 P1 1.585(6) . ?
F3 P1 1.580(7) . ?
F4 P1 1.569(7) . ?
F5 P1 1.583(7) . ?
F6 P1 1.567(7) . ?
N1 Sn1 2.460(7) . ?
N2 Sn1 2.131(6) . ?
N3 Sn1 2.460(7) . ?
N4 Sn2 2.428(6) . ?
N5 Sn2 2.108(6) . ?
N6 Sn2 2.410(6) . ?
N7 Sn3 2.430(7) . ?
N8 Sn3 2.156(7) . ?
N9 Sn3 2.470(7) . ?
Sn1 Sn2 2.8990(9) . ?
Sn2 Sn3 2.9149(9) . ?
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 0.500 0.500 0.000 287.0 30.9
2 0.337 0.750 0.190 9.3 0.4
3 0.500 0.000 0.500 286.9 30.9
4 0.663 0.250 0.310 9.3 0.2
5 0.337 0.750 0.690 9.3 0.7
6 0.663 0.250 0.810 9.3 0.2
