#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305396.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_4305396
loop_
_publ_author_name
'Donald J. Chapman'
'Slavi C. Sevov'
_publ_section_title
;
Tin-Based Organo-Zintl Ions: Alkylation and Alkenylation of Sn94-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6009
_journal_page_last               6013
_journal_paper_doi               10.1021/ic800383c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C72.75 H127.75 K3 N6.75 O18 Sn9'
_chemical_formula_weight         2570.58
_chemical_name_systematic
; 
 (K-crypt)3[Sn9-CH=CH-C6H5](tol)(0.75py)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.5883(9)
_cell_length_b                   23.3893(5)
_cell_length_c                   25.0192(5)
_cell_measurement_temperature    100(2)
_cell_volume                     19502.6(8)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Phi and Omega Scans'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            241626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             10100
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         4.361
_refine_diff_density_min         -1.969
_refine_diff_density_rms         .174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         17175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+149.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                15650
_reflns_number_total             17175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800383c-file002_2.cif
_cod_data_source_block           data2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        19502.6(7)
_cod_database_code               4305396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sn1 Sn 0.094319(9) 0.762877(12) 0.581850(13) 0.02333(7) Uani 1 1 d . . .
Sn2 Sn 0.177284(9) 0.808392(12) 0.666601(13) 0.02273(7) Uani 1 1 d . . .
Sn3 Sn 0.159687(8) 0.703209(12) 0.573247(12) 0.02147(7) Uani 1 1 d . . .
Sn4 Sn 0.110318(9) 0.661217(13) 0.706492(14) 0.02764(8) Uani 1 1 d . . .
Sn5 Sn 0.188997(8) 0.723037(12) 0.769840(12) 0.02067(7) Uani 1 1 d . . .
Sn6 Sn 0.172076(8) 0.615827(11) 0.679452(13) 0.02090(7) Uani 1 1 d . . .
Sn7 Sn 0.090596(9) 0.639865(13) 0.574697(13) 0.02604(7) Uani 1 1 d . . .
Sn8 Sn 0.114519(9) 0.790558(13) 0.705956(14) 0.02613(7) Uani 1 1 d . . .
Sn9 Sn 0.229833(8) 0.706185(12) 0.698092(13) 0.02226(7) Uani 1 1 d . . .
C1 C 0.06942(15) 0.8135(2) 0.4970(2) 0.0385(11) Uani 1 1 d . . .
H1 H 0.0794 0.8018 0.4710 0.046 Uiso 1 1 calc R . .
C2 C 0.04304(16) 0.8577(2) 0.4724(3) 0.0443(13) Uani 1 1 d . . .
H2 H 0.0348 0.8679 0.4309 0.053 Uiso 1 1 calc R . .
C3 C 0.02611(15) 0.8911(2) 0.5028(3) 0.0433(13) Uani 1 1 d . . .
C4 C 0.04558(17) 0.8977(2) 0.5673(3) 0.0480(14) Uani 1 1 d . . .
H4 H 0.0717 0.8825 0.5926 0.058 Uiso 1 1 calc R . .
C5 C 0.0270(2) 0.9262(3) 0.5943(4) 0.0631(17) Uani 1 1 d . . .
H5 H 0.0405 0.9306 0.6380 0.076 Uiso 1 1 calc R . .
C6 C -0.0114(2) 0.9485(3) 0.5579(4) 0.071(2) Uani 1 1 d . . .
H6 H -0.0246 0.9668 0.5766 0.085 Uiso 1 1 calc R . .
C7 C -0.0302(2) 0.9438(3) 0.4943(4) 0.0668(19) Uani 1 1 d . . .
H7 H -0.0559 0.9603 0.4691 0.080 Uiso 1 1 calc R . .
C8 C -0.01187(17) 0.9156(3) 0.4672(3) 0.0560(16) Uani 1 1 d . . .
H8 H -0.0252 0.9126 0.4234 0.067 Uiso 1 1 calc R . .
K1 K 0.90318(3) 0.64992(4) 0.23798(4) 0.02119(18) Uani 1 1 d . . .
N1 N 0.88823(11) 0.76064(17) 0.17226(18) 0.0306(8) Uani 1 1 d . . .
N2 N 0.91829(11) 0.54031(15) 0.30429(17) 0.0253(8) Uani 1 1 d . . .
O1 O 0.94456(9) 0.74871(14) 0.30659(15) 0.0325(7) Uani 1 1 d . . .
O2 O 0.96970(9) 0.64030(14) 0.36149(13) 0.0283(7) Uani 1 1 d . . .
O3 O 0.92797(9) 0.66336(14) 0.14935(14) 0.0308(7) Uani 1 1 d . . .
O4 O 0.92582(9) 0.55351(14) 0.19367(14) 0.0304(7) Uani 1 1 d . . .
O5 O 0.82201(9) 0.68929(13) 0.16216(14) 0.0266(6) Uani 1 1 d . . .
O6 O 0.83943(8) 0.59865(12) 0.24634(13) 0.0234(6) Uani 1 1 d . . .
C9 C 0.90077(18) 0.8060(2) 0.2185(3) 0.0448(13) Uani 1 1 d . . .
H9B H 0.8815 0.8077 0.2336 0.054 Uiso 1 1 calc R . .
H9A H 0.8994 0.8430 0.1983 0.054 Uiso 1 1 calc R . .
C10 C 0.94242(18) 0.7991(2) 0.2734(3) 0.0469(14) Uani 1 1 d . . .
H10A H 0.9621 0.7967 0.2591 0.056 Uiso 1 1 calc R . .
H10B H 0.9493 0.8327 0.3009 0.056 Uiso 1 1 calc R . .
C11 C 0.98492(14) 0.7372(2) 0.3541(2) 0.0377(11) Uani 1 1 d . . .
H11B H 0.9973 0.7724 0.3781 0.045 Uiso 1 1 calc R . .
H11A H 1.0009 0.7244 0.3353 0.045 Uiso 1 1 calc R . .
C12 C 0.98501(14) 0.6918(2) 0.3960(2) 0.0355(11) Uani 1 1 d . . .
H12A H 1.0127 0.6856 0.4306 0.043 Uiso 1 1 calc R . .
H12B H 0.9681 0.7038 0.4134 0.043 Uiso 1 1 calc R . .
C13 C 0.96613(14) 0.5964(2) 0.3976(2) 0.0333(11) Uani 1 1 d . . .
H13A H 0.9443 0.6059 0.4061 0.040 Uiso 1 1 calc R . .
H13B H 0.9915 0.5930 0.4377 0.040 Uiso 1 1 calc R . .
C14 C 0.95699(13) 0.5411(2) 0.3629(2) 0.0331(11) Uani 1 1 d . . .
H14A H 0.9787 0.5329 0.3538 0.040 Uiso 1 1 calc R . .
H14B H 0.9570 0.5100 0.3898 0.040 Uiso 1 1 calc R . .
C15 C 0.91152(16) 0.7627(2) 0.1402(3) 0.0396(12) Uani 1 1 d . . .
H15B H 0.9400 0.7704 0.1711 0.048 Uiso 1 1 calc R . .
H15A H 0.9016 0.7949 0.1105 0.048 Uiso 1 1 calc R . .
C16 C 0.90910(15) 0.7091(2) 0.1063(2) 0.0380(12) Uani 1 1 d . . .
H16A H 0.8806 0.6995 0.0773 0.046 Uiso 1 1 calc R . .
H16B H 0.9226 0.7148 0.0819 0.046 Uiso 1 1 calc R . .
C17 C 0.92753(14) 0.6125(2) 0.1175(2) 0.0352(11) Uani 1 1 d . . .
H17A H 0.9416 0.6193 0.0942 0.042 Uiso 1 1 calc R . .
H17B H 0.8995 0.6014 0.0876 0.042 Uiso 1 1 calc R . .
C18 C 0.94777(14) 0.5663(2) 0.1633(2) 0.0334(10) Uani 1 1 d . . .
H18A H 0.9496 0.5316 0.1422 0.040 Uiso 1 1 calc R . .
H18B H 0.9753 0.5783 0.1942 0.040 Uiso 1 1 calc R . .
C19 C 0.94185(15) 0.5058(2) 0.2336(2) 0.0348(11) Uani 1 1 d . . .
H19A H 0.9701 0.5135 0.2655 0.042 Uiso 1 1 calc R . .
H19B H 0.9414 0.4719 0.2096 0.042 Uiso 1 1 calc R . .
C20 C 0.91785(15) 0.49369(19) 0.2645(2) 0.0339(11) Uani 1 1 d . . .
H20A H 0.8897 0.4860 0.2321 0.041 Uiso 1 1 calc R . .
H20B H 0.9285 0.4586 0.2898 0.041 Uiso 1 1 calc R . .
C21 C 0.84541(14) 0.7666(2) 0.1260(2) 0.0365(11) Uani 1 1 d . . .
H21A H 0.8395 0.7431 0.0894 0.044 Uiso 1 1 calc R . .
H21B H 0.8400 0.8070 0.1125 0.044 Uiso 1 1 calc R . .
C22 C 0.81738(15) 0.7491(2) 0.1486(2) 0.0359(11) Uani 1 1 d . . .
H22A H 0.8236 0.7710 0.1863 0.043 Uiso 1 1 calc R . .
H22B H 0.7893 0.7574 0.1165 0.043 Uiso 1 1 calc R . .
C23 C 0.79490(12) 0.67177(19) 0.18189(19) 0.0254(9) Uani 1 1 d . . .
H23A H 0.7670 0.6798 0.1490 0.030 Uiso 1 1 calc R . .
H23B H 0.8003 0.6934 0.2193 0.030 Uiso 1 1 calc R . .
C24 C 0.79995(12) 0.6093(2) 0.19586(19) 0.0270(9) Uani 1 1 d . . .
H24A H 0.7798 0.5962 0.2067 0.032 Uiso 1 1 calc R . .
H24B H 0.7957 0.5877 0.1589 0.032 Uiso 1 1 calc R . .
C25 C 0.84435(13) 0.53994(18) 0.2645(2) 0.0277(9) Uani 1 1 d . . .
H25A H 0.8402 0.5154 0.2295 0.033 Uiso 1 1 calc R . .
H25B H 0.8242 0.5292 0.2761 0.033 Uiso 1 1 calc R . .
C26 C 0.88613(13) 0.5308(2) 0.3190(2) 0.0274(9) Uani 1 1 d . . .
H26A H 0.8903 0.5571 0.3528 0.033 Uiso 1 1 calc R . .
H26B H 0.8882 0.4912 0.3343 0.033 Uiso 1 1 calc R . .
K2 K 0.11200(3) 0.67945(4) 0.99396(4) 0.02195(18) Uani 1 1 d . . .
N3 N 0.19156(11) 0.65236(17) 1.10495(17) 0.0320(9) Uani 1 1 d . . .
N4 N 0.03350(12) 0.7068(2) 0.88453(18) 0.0370(10) Uani 1 1 d . . .
O7 O 0.12310(10) 0.57092(13) 1.05113(15) 0.0330(7) Uani 1 1 d . . .
O8 O 0.05562(10) 0.58911(15) 0.93062(16) 0.0383(8) Uani 1 1 d . . .
O9 O 0.18322(9) 0.67945(13) 0.98521(14) 0.0280(7) Uani 1 1 d . . .
O10 O 0.11088(10) 0.72878(15) 0.89101(14) 0.0334(7) Uani 1 1 d . . .
O11 O 0.13867(9) 0.74617(14) 1.10210(13) 0.0294(7) Uani 1 1 d . . .
O12 O 0.05814(9) 0.75249(14) 1.00710(14) 0.0308(7) Uani 1 1 d . . .
C27 C 0.18731(15) 0.6003(2) 1.1344(2) 0.0368(11) Uani 1 1 d . . .
H27A H 0.1738 0.6104 1.1579 0.044 Uiso 1 1 calc R . .
H27B H 0.2143 0.5855 1.1643 0.044 Uiso 1 1 calc R . .
C28 C 0.16380(17) 0.5540(2) 1.0889(2) 0.0400(12) Uani 1 1 d . . .
H28A H 0.1756 0.5460 1.0625 0.048 Uiso 1 1 calc R . .
H28B H 0.1651 0.5185 1.1114 0.048 Uiso 1 1 calc R . .
C29 C 0.09973(19) 0.5256(2) 1.0100(2) 0.0442(14) Uani 1 1 d . . .
H29A H 0.1005 0.4917 1.0343 0.053 Uiso 1 1 calc R . .
H29B H 0.1111 0.5147 0.9837 0.053 Uiso 1 1 calc R . .
C30 C 0.05752(17) 0.5451(2) 0.9705(3) 0.0461(14) Uani 1 1 d . . .
H30A H 0.0406 0.5125 0.9457 0.055 Uiso 1 1 calc R . .
H30B H 0.0470 0.5592 0.9969 0.055 Uiso 1 1 calc R . .
C31 C 0.01531(15) 0.6061(3) 0.8867(3) 0.0512(15) Uani 1 1 d . . .
H31A H 0.0012 0.6172 0.9089 0.061 Uiso 1 1 calc R . .
H31B H 0.0008 0.5735 0.8593 0.061 Uiso 1 1 calc R . .
C32 C 0.01527(16) 0.6549(3) 0.8489(2) 0.0498(14) Uani 1 1 d . . .
H32A H 0.0299 0.6435 0.8275 0.060 Uiso 1 1 calc R . .
H32B H -0.0128 0.6634 0.8167 0.060 Uiso 1 1 calc R . .
C33 C 0.22260(15) 0.6435(3) 1.0885(3) 0.0457(13) Uani 1 1 d . . .
H33A H 0.2199 0.6043 1.0720 0.055 Uiso 1 1 calc R . .
H33B H 0.2492 0.6464 1.1265 0.055 Uiso 1 1 calc R . .
C34 C 0.22079(14) 0.6856(3) 1.0412(2) 0.0412(12) Uani 1 1 d . . .
H34A H 0.2236 0.7251 1.0571 0.049 Uiso 1 1 calc R . .
H34B H 0.2430 0.6782 1.0332 0.049 Uiso 1 1 calc R . .
C35 C 0.18163(15) 0.71463(19) 0.9375(2) 0.0309(10) Uani 1 1 d . . .
H35A H 0.2030 0.7031 0.9288 0.037 Uiso 1 1 calc R . .
H35B H 0.1862 0.7550 0.9511 0.037 Uiso 1 1 calc R . .
C36 C 0.14173(16) 0.7089(2) 0.8801(2) 0.0366(11) Uani 1 1 d . . .
H36A H 0.1414 0.7314 0.8464 0.044 Uiso 1 1 calc R . .
H36B H 0.1368 0.6683 0.8671 0.044 Uiso 1 1 calc R . .
C37 C 0.07386(17) 0.7314(3) 0.8345(2) 0.0486(14) Uani 1 1 d . . .
H37A H 0.0677 0.6936 0.8139 0.058 Uiso 1 1 calc R . .
H37B H 0.0757 0.7597 0.8066 0.058 Uiso 1 1 calc R . .
C38 C 0.04096(16) 0.7483(3) 0.8472(2) 0.0473(14) Uani 1 1 d . . .
H38A H 0.0480 0.7855 0.8689 0.057 Uiso 1 1 calc R . .
H38B H 0.0158 0.7536 0.8072 0.057 Uiso 1 1 calc R . .
C39 C 0.20300(14) 0.7013(2) 1.1482(2) 0.0378(12) Uani 1 1 d . . .
H39A H 0.2259 0.6896 1.1887 0.045 Uiso 1 1 calc R . .
H39B H 0.2122 0.7330 1.1323 0.045 Uiso 1 1 calc R . .
C40 C 0.17045(15) 0.7226(2) 1.1578(2) 0.0361(11) Uani 1 1 d . . .
H40A H 0.1600 0.6908 1.1718 0.043 Uiso 1 1 calc R . .
H40B H 0.1812 0.7522 1.1905 0.043 Uiso 1 1 calc R . .
C41 C 0.10766(16) 0.7656(3) 1.1129(2) 0.0426(13) Uani 1 1 d . . .
H41A H 0.1187 0.7935 1.1473 0.051 Uiso 1 1 calc R . .
H41B H 0.0965 0.7329 1.1245 0.051 Uiso 1 1 calc R . .
C42 C 0.07527(16) 0.7932(2) 1.0553(3) 0.0397(12) Uani 1 1 d . . .
H42A H 0.0543 0.8087 1.0630 0.048 Uiso 1 1 calc R . .
H42B H 0.0866 0.8252 1.0431 0.048 Uiso 1 1 calc R . .
C43 C 0.02577(16) 0.7773(2) 0.9526(2) 0.0430(13) Uani 1 1 d . . .
H43A H 0.0360 0.8086 0.9376 0.052 Uiso 1 1 calc R . .
H43B H 0.0058 0.7935 0.9620 0.052 Uiso 1 1 calc R . .
C44 C 0.00635(15) 0.7322(3) 0.9033(2) 0.0463(14) Uani 1 1 d . . .
H44A H -0.0040 0.7015 0.9186 0.056 Uiso 1 1 calc R . .
H44B H -0.0168 0.7494 0.8664 0.056 Uiso 1 1 calc R . .
K3 K 0.21187(3) 0.00372(4) 0.48605(4) 0.02162(18) Uani 1 1 d . . .
N5 N 0.26824(10) -0.08140(15) 0.47767(16) 0.0234(7) Uani 1 1 d . . .
N6 N 0.15565(12) 0.09009(17) 0.49511(19) 0.0329(9) Uani 1 1 d . . .
O13 O 0.19901(9) -0.11642(12) 0.48881(13) 0.0244(6) Uani 1 1 d . . .
O14 O 0.15560(9) -0.03366(13) 0.51637(14) 0.0284(7) Uani 1 1 d . . .
O15 O 0.21902(11) 0.00301(16) 0.38044(14) 0.0393(8) Uani 1 1 d . . .
O16 O 0.15637(10) 0.06835(14) 0.38020(15) 0.0350(7) Uani 1 1 d . . .
O17 O 0.29562(9) 0.00213(12) 0.57829(13) 0.0247(6) Uani 1 1 d . . .
O18 O 0.24394(9) 0.09458(13) 0.57198(14) 0.0296(7) Uani 1 1 d . . .
C45 C 0.25064(13) -0.13900(19) 0.4660(2) 0.0278(9) Uani 1 1 d . . .
H45A H 0.2717 -0.1675 0.4741 0.033 Uiso 1 1 calc R . .
H45B H 0.2296 -0.1421 0.4219 0.033 Uiso 1 1 calc R . .
C46 C 0.23268(13) -0.15265(18) 0.5055(2) 0.0278(9) Uani 1 1 d . . .
H46A H 0.2241 -0.1932 0.4997 0.033 Uiso 1 1 calc R . .
H46B H 0.2530 -0.1469 0.5497 0.033 Uiso 1 1 calc R . .
C47 C 0.18139(15) -0.1281(2) 0.5259(2) 0.0319(10) Uani 1 1 d . . .
H47A H 0.2008 -0.1191 0.5698 0.038 Uiso 1 1 calc R . .
H47B H 0.1744 -0.1691 0.5230 0.038 Uiso 1 1 calc R . .
C48 C 0.14457(14) -0.0927(2) 0.5041(2) 0.0334(10) Uani 1 1 d . . .
H48A H 0.1264 -0.0985 0.4592 0.040 Uiso 1 1 calc R . .
H48B H 0.1302 -0.1045 0.5258 0.040 Uiso 1 1 calc R . .
C49 C 0.12142(14) 0.0013(2) 0.4999(2) 0.0333(10) Uani 1 1 d . . .
H49A H 0.1058 -0.0145 0.5181 0.040 Uiso 1 1 calc R . .
H49B H 0.1039 0.0021 0.4543 0.040 Uiso 1 1 calc R . .
C50 C 0.13535(15) 0.0610(2) 0.5239(2) 0.0354(11) Uani 1 1 d . . .
H50A H 0.1118 0.0841 0.5166 0.043 Uiso 1 1 calc R . .
H50B H 0.1539 0.0592 0.5691 0.043 Uiso 1 1 calc R . .
C51 C 0.27354(14) -0.0638(2) 0.4257(2) 0.0313(10) Uani 1 1 d . . .
H51A H 0.2859 -0.0958 0.4153 0.038 Uiso 1 1 calc R . .
H51B H 0.2925 -0.0312 0.4393 0.038 Uiso 1 1 calc R . .
C52 C 0.23553(17) -0.0467(2) 0.3683(2) 0.0407(12) Uani 1 1 d . . .
H52A H 0.2412 -0.0385 0.3347 0.049 Uiso 1 1 calc R . .
H52B H 0.2159 -0.0784 0.3548 0.049 Uiso 1 1 calc R . .
C53 C 0.1838(2) 0.0211(4) 0.3258(3) 0.072(2) Uani 1 1 d . . .
H53A H 0.1626 -0.0083 0.3133 0.086 Uiso 1 1 calc R . .
H53B H 0.1897 0.0254 0.2918 0.086 Uiso 1 1 calc R . .
C54 C 0.16935(19) 0.0760(3) 0.3363(3) 0.0558(16) Uani 1 1 d . . .
H54A H 0.1912 0.1047 0.3520 0.067 Uiso 1 1 calc R . .
H54B H 0.1468 0.0903 0.2968 0.067 Uiso 1 1 calc R . .
C55 C 0.14312(18) 0.1211(2) 0.3918(3) 0.0473(14) Uani 1 1 d . . .
H55A H 0.1225 0.1382 0.3522 0.057 Uiso 1 1 calc R . .
H55B H 0.1659 0.1481 0.4120 0.057 Uiso 1 1 calc R . .
C56 C 0.12588(17) 0.1108(3) 0.4330(3) 0.0466(13) Uani 1 1 d . . .
H56A H 0.1141 0.1470 0.4372 0.056 Uiso 1 1 calc R . .
H56B H 0.1040 0.0824 0.4130 0.056 Uiso 1 1 calc R . .
C57 C 0.30756(13) -0.0818(2) 0.5351(2) 0.0281(9) Uani 1 1 d . . .
H57A H 0.3275 -0.1001 0.5267 0.034 Uiso 1 1 calc R . .
H57B H 0.3056 -0.1053 0.5664 0.034 Uiso 1 1 calc R . .
C58 C 0.32235(13) -0.0227(2) 0.5614(2) 0.0293(10) Uani 1 1 d . . .
H58A H 0.3496 -0.0253 0.5982 0.035 Uiso 1 1 calc R . .
H58B H 0.3238 0.0016 0.5302 0.035 Uiso 1 1 calc R . .
C59 C 0.30918(14) 0.05796(19) 0.6045(2) 0.0293(10) Uani 1 1 d . . .
H59A H 0.3093 0.0838 0.5733 0.035 Uiso 1 1 calc R . .
H59B H 0.3368 0.0556 0.6403 0.035 Uiso 1 1 calc R . .
C60 C 0.28180(14) 0.0808(2) 0.6249(2) 0.0333(10) Uani 1 1 d . . .
H60A H 0.2780 0.0519 0.6505 0.040 Uiso 1 1 calc R . .
H60B H 0.2937 0.1154 0.6505 0.040 Uiso 1 1 calc R . .
C61 C 0.21807(15) 0.1202(2) 0.5903(2) 0.0371(11) Uani 1 1 d . . .
H61A H 0.2314 0.1539 0.6167 0.045 Uiso 1 1 calc R . .
H61B H 0.2122 0.0925 0.6146 0.045 Uiso 1 1 calc R . .
C62 C 0.17974(16) 0.1381(2) 0.5339(3) 0.0424(12) Uani 1 1 d . . .
H62A H 0.1635 0.1602 0.5471 0.051 Uiso 1 1 calc R . .
H62B H 0.1862 0.1638 0.5087 0.051 Uiso 1 1 calc R . .
C1T C 0.2175(3) -0.0180(4) 0.6890(4) 0.087(3) Uani 1 1 d . . .
H1T3 H 0.2144 -0.0583 0.6965 0.131 Uiso 1 1 calc R . .
H1T2 H 0.2432 -0.0036 0.7226 0.131 Uiso 1 1 calc R . .
H1T1 H 0.2171 -0.0144 0.6496 0.131 Uiso 1 1 calc R . .
C2T C 0.1859(2) 0.0140(3) 0.6864(3) 0.0621(19) Uani 1 1 d . . .
C3T C 0.14673(18) -0.0101(3) 0.6623(2) 0.0489(14) Uani 1 1 d . . .
H3T H 0.1411 -0.0485 0.6482 0.059 Uiso 1 1 calc R . .
C4T C 0.11785(19) 0.0246(3) 0.6606(3) 0.0576(16) Uani 1 1 d . . .
H4T H 0.0914 0.0101 0.6447 0.069 Uiso 1 1 calc R . .
C5T C 0.1262(2) 0.0796(3) 0.6812(3) 0.072(2) Uani 1 1 d . . .
H5T H 0.1049 0.1028 0.6778 0.086 Uiso 1 1 calc R . .
C6T C 0.1616(2) 0.1016(3) 0.7053(3) 0.0685(19) Uani 1 1 d . . .
H6T H 0.1666 0.1393 0.7215 0.082 Uiso 1 1 calc R . .
C7T C 0.1910(2) 0.0710(3) 0.7069(2) 0.0553(17) Uani 1 1 d . . .
H7T H 0.2166 0.0883 0.7227 0.066 Uiso 1 1 calc R . .
C1S C 1.0068(8) 0.9298(9) 0.2872(9) 0.217(10) Uani 1 1 d . . .
N2S N 1.0457(7) 0.9360(9) 0.3305(8) 0.125(7) Uani 0.50 1 d P . .
C3S C 0.9715(8) 0.9570(8) 0.2901(11) 0.101(6) Uani 0.50 1 d P . .
C4S C 0.9238(7) 0.9613(9) 0.1806(9) 0.103(7) Uani 0.50 1 d P . .
C5S C 0.9323(8) 0.9722(8) 0.2380(14) 0.116(8) Uani 0.50 1 d P . .
C1P C 0.0266(9) 0.8863(10) 0.7381(14) 0.145(9) Uani 0.25 1 d P . .
N1P N 0.0266(9) 0.8863(10) 0.7381(14) 0.145(9) Uani 0.25 1 d P . .
C2P C 0.0106(9) 0.9001(13) 0.8065(13) 0.137(10) Uani 0.50 1 d P . .
C3P C 0.0352(8) 0.8977(18) 0.7908(13) 0.182(17) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K .2009 .2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 Sn8 132.53(14) . . ?
C1 Sn1 Sn7 119.78(14) . . ?
Sn8 Sn1 Sn7 105.689(12) . . ?
C1 Sn1 Sn3 99.03(14) . . ?
Sn8 Sn1 Sn3 113.910(12) . . ?
Sn7 Sn1 Sn3 63.005(10) . . ?
C1 Sn1 Sn2 106.49(14) . . ?
Sn8 Sn1 Sn2 62.922(10) . . ?
Sn7 Sn1 Sn2 113.543(12) . . ?
Sn3 Sn1 Sn2 65.042(10) . . ?
Sn9 Sn2 Sn1 104.113(11) . . ?
Sn9 Sn2 Sn8 110.425(12) . . ?
Sn1 Sn2 Sn8 56.349(9) . . ?
Sn9 Sn2 Sn5 57.984(9) . . ?
Sn1 Sn2 Sn5 90.903(10) . . ?
Sn8 Sn2 Sn5 56.929(9) . . ?
Sn9 Sn2 Sn3 56.230(9) . . ?
Sn1 Sn2 Sn3 57.151(9) . . ?
Sn8 Sn2 Sn3 102.529(11) . . ?
Sn5 Sn2 Sn3 90.070(10) . . ?
Sn9 Sn3 Sn1 105.819(11) . . ?
Sn9 Sn3 Sn7 109.926(11) . . ?
Sn1 Sn3 Sn7 56.870(10) . . ?
Sn9 Sn3 Sn6 57.099(9) . . ?
Sn1 Sn3 Sn6 90.960(10) . . ?
Sn7 Sn3 Sn6 56.424(9) . . ?
Sn9 Sn3 Sn2 57.606(9) . . ?
Sn1 Sn3 Sn2 57.808(9) . . ?
Sn7 Sn3 Sn2 103.136(11) . . ?
Sn6 Sn3 Sn2 89.830(10) . . ?
Sn6 Sn4 Sn5 65.100(10) . . ?
Sn6 Sn4 Sn7 59.013(10) . . ?
Sn5 Sn4 Sn7 106.688(12) . . ?
Sn6 Sn4 Sn8 107.689(12) . . ?
Sn5 Sn4 Sn8 58.539(10) . . ?
Sn7 Sn4 Sn8 98.307(12) . . ?
Sn8 Sn5 Sn9 114.553(12) . . ?
Sn8 Sn5 Sn4 61.324(10) . . ?
Sn9 Sn5 Sn4 108.859(12) . . ?
Sn8 Sn5 Sn2 60.786(10) . . ?
Sn9 Sn5 Sn2 58.642(9) . . ?
Sn4 Sn5 Sn2 100.726(11) . . ?
Sn8 Sn5 Sn6 103.872(11) . . ?
Sn9 Sn5 Sn6 56.603(9) . . ?
Sn4 Sn5 Sn6 57.249(9) . . ?
Sn2 Sn5 Sn6 91.346(10) . . ?
Sn9 Sn6 Sn7 112.752(12) . . ?
Sn9 Sn6 Sn4 109.728(12) . . ?
Sn7 Sn6 Sn4 61.284(10) . . ?
Sn9 Sn6 Sn3 56.900(9) . . ?
Sn7 Sn6 Sn3 59.652(9) . . ?
Sn4 Sn6 Sn3 99.176(11) . . ?
Sn9 Sn6 Sn5 57.155(9) . . ?
Sn7 Sn6 Sn5 102.890(11) . . ?
Sn4 Sn6 Sn5 57.651(9) . . ?
Sn3 Sn6 Sn5 88.753(10) . . ?
Sn1 Sn7 Sn6 97.885(11) . . ?
Sn1 Sn7 Sn4 77.904(11) . . ?
Sn6 Sn7 Sn4 59.703(10) . . ?
Sn1 Sn7 Sn3 60.126(10) . . ?
Sn6 Sn7 Sn3 63.924(10) . . ?
Sn4 Sn7 Sn3 100.976(11) . . ?
Sn1 Sn8 Sn5 97.169(11) . . ?
Sn1 Sn8 Sn4 78.081(11) . . ?
Sn5 Sn8 Sn4 60.137(10) . . ?
Sn1 Sn8 Sn2 60.729(10) . . ?
Sn5 Sn8 Sn2 62.285(10) . . ?
Sn4 Sn8 Sn2 100.942(11) . . ?
Sn3 Sn9 Sn6 66.001(10) . . ?
Sn3 Sn9 Sn5 99.333(11) . . ?
Sn6 Sn9 Sn5 66.242(10) . . ?
Sn3 Sn9 Sn2 66.164(10) . . ?
Sn6 Sn9 Sn2 100.087(11) . . ?
Sn5 Sn9 Sn2 63.374(10) . . ?
C2 C1 Sn1 135.5(4) . . ?
C1 C2 C3 127.0(5) . . ?
C8 C3 C4 118.0(6) . . ?
C8 C3 C2 119.3(6) . . ?
C4 C3 C2 122.6(5) . . ?
C5 C4 C3 120.5(6) . . ?
C4 C5 C6 120.4(7) . . ?
C7 C6 C5 119.3(7) . . ?
C8 C7 C6 120.5(6) . . ?
C7 C8 C3 121.3(7) . . ?
O6 K1 O4 98.17(9) . . ?
O6 K1 O3 138.58(9) . . ?
O4 K1 O3 59.46(9) . . ?
O6 K1 O1 122.91(9) . . ?
O4 K1 O1 133.81(10) . . ?
O3 K1 O1 94.23(10) . . ?
O6 K1 O2 103.08(9) . . ?
O4 K1 O2 94.25(9) . . ?
O3 K1 O2 112.32(9) . . ?
O1 K1 O2 59.11(9) . . ?
O6 K1 O5 59.17(8) . . ?
O4 K1 O5 116.37(9) . . ?
O3 K1 O5 97.64(9) . . ?
O1 K1 O5 103.39(9) . . ?
O2 K1 O5 145.43(9) . . ?
O6 K1 N2 61.57(9) . . ?
O4 K1 N2 61.07(10) . . ?
O3 K1 N2 119.12(10) . . ?
O1 K1 N2 118.41(10) . . ?
O2 K1 N2 60.58(10) . . ?
O5 K1 N2 119.38(10) . . ?
O6 K1 N1 118.47(10) . . ?
O4 K1 N1 119.31(10) . . ?
O3 K1 N1 61.19(10) . . ?
O1 K1 N1 61.15(10) . . ?
O2 K1 N1 119.04(10) . . ?
O5 K1 N1 60.76(10) . . ?
N2 K1 N1 179.54(11) . . ?
C9 N1 C21 110.3(4) . . ?
C9 N1 C15 110.9(4) . . ?
C21 N1 C15 108.7(4) . . ?
C9 N1 K1 107.5(3) . . ?
C21 N1 K1 110.3(3) . . ?
C15 N1 K1 109.2(3) . . ?
C20 N2 C14 110.0(4) . . ?
C20 N2 C26 109.4(3) . . ?
C14 N2 C26 108.1(3) . . ?
C20 N2 K1 109.4(3) . . ?
C14 N2 K1 111.3(3) . . ?
C26 N2 K1 108.6(2) . . ?
C10 O1 C11 111.1(4) . . ?
C10 O1 K1 118.2(3) . . ?
C11 O1 K1 113.2(3) . . ?
C13 O2 C12 111.7(3) . . ?
C13 O2 K1 115.0(2) . . ?
C12 O2 K1 117.3(3) . . ?
C17 O3 C16 110.1(4) . . ?
C17 O3 K1 115.5(3) . . ?
C16 O3 K1 115.3(3) . . ?
C19 O4 C18 112.1(3) . . ?
C19 O4 K1 117.5(3) . . ?
C18 O4 K1 115.1(3) . . ?
C23 O5 C22 109.7(3) . . ?
C23 O5 K1 115.2(2) . . ?
C22 O5 K1 115.8(3) . . ?
C24 O6 C25 111.1(3) . . ?
C24 O6 K1 116.1(2) . . ?
C25 O6 K1 116.7(2) . . ?
N1 C9 C10 114.8(4) . . ?
O1 C10 C9 110.0(4) . . ?
O1 C11 C12 109.5(4) . . ?
O2 C12 C11 108.9(4) . . ?
O2 C13 C14 109.0(4) . . ?
N2 C14 C13 114.3(4) . . ?
N1 C15 C16 113.7(4) . . ?
O3 C16 C15 109.8(4) . . ?
O3 C17 C18 108.8(4) . . ?
O4 C18 C17 110.0(4) . . ?
O4 C19 C20 110.4(4) . . ?
N2 C20 C19 114.2(4) . . ?
N1 C21 C22 114.4(4) . . ?
O5 C22 C21 109.1(4) . . ?
O5 C23 C24 109.3(3) . . ?
O6 C24 C23 109.4(3) . . ?
O6 C25 C26 109.4(3) . . ?
N2 C26 C25 113.7(4) . . ?
O10 K2 O11 118.78(10) . . ?
O10 K2 O12 100.72(10) . . ?
O11 K2 O12 59.42(9) . . ?
O10 K2 O7 139.45(10) . . ?
O11 K2 O7 96.98(9) . . ?
O12 K2 O7 114.44(10) . . ?
O10 K2 O9 60.05(9) . . ?
O11 K2 O9 99.93(9) . . ?
O12 K2 O9 142.80(10) . . ?
O7 K2 O9 97.57(10) . . ?
O10 K2 O8 98.01(10) . . ?
O11 K2 O8 138.01(10) . . ?
O12 K2 O8 96.42(10) . . ?
O7 K2 O8 59.97(10) . . ?
O9 K2 O8 116.57(10) . . ?
O10 K2 N4 61.67(11) . . ?
O11 K2 N4 118.41(11) . . ?
O12 K2 N4 60.50(10) . . ?
O7 K2 N4 118.99(12) . . ?
O9 K2 N4 120.29(11) . . ?
O8 K2 N4 60.63(12) . . ?
O10 K2 N3 118.27(10) . . ?
O11 K2 N3 61.36(10) . . ?
O12 K2 N3 119.31(11) . . ?
O7 K2 N3 61.25(10) . . ?
O9 K2 N3 59.71(10) . . ?
O8 K2 N3 119.64(11) . . ?
N4 K2 N3 179.72(14) . . ?
C33 N3 C27 109.7(4) . . ?
C33 N3 C39 109.3(4) . . ?
C27 N3 C39 109.8(4) . . ?
C33 N3 K2 111.8(3) . . ?
C27 N3 K2 108.6(3) . . ?
C39 N3 K2 107.7(3) . . ?
C32 N4 C44 109.3(4) . . ?
C32 N4 C38 110.4(4) . . ?
C44 N4 C38 109.5(5) . . ?
C32 N4 K2 109.8(3) . . ?
C44 N4 K2 110.8(3) . . ?
C38 N4 K2 107.1(3) . . ?
C28 O7 C29 110.8(4) . . ?
C28 O7 K2 114.8(3) . . ?
C29 O7 K2 114.8(3) . . ?
C30 O8 C31 113.2(4) . . ?
C30 O8 K2 113.1(3) . . ?
C31 O8 K2 116.5(3) . . ?
C35 O9 C34 110.9(4) . . ?
C35 O9 K2 115.2(2) . . ?
C34 O9 K2 117.7(3) . . ?
C37 O10 C36 110.0(4) . . ?
C37 O10 K2 118.4(3) . . ?
C36 O10 K2 114.4(3) . . ?
C40 O11 C41 109.2(4) . . ?
C40 O11 K2 116.2(3) . . ?
C41 O11 K2 114.9(3) . . ?
C42 O12 C43 110.5(4) . . ?
C42 O12 K2 116.7(3) . . ?
C43 O12 K2 118.2(3) . . ?
N3 C27 C28 113.1(4) . . ?
O7 C28 C27 110.2(4) . . ?
O7 C29 C30 109.4(4) . . ?
O8 C30 C29 110.1(4) . . ?
O8 C31 C32 110.7(4) . . ?
N4 C32 C31 113.9(4) . . ?
N3 C33 C34 113.9(4) . . ?
O9 C34 C33 109.0(4) . . ?
O9 C35 C36 110.0(4) . . ?
O10 C36 C35 110.1(4) . . ?
O10 C37 C38 109.5(4) . . ?
N4 C38 C37 114.5(5) . . ?
C40 C39 N3 114.5(4) . . ?
O11 C40 C39 110.7(4) . . ?
O11 C41 C42 109.1(4) . . ?
O12 C42 C41 109.7(4) . . ?
O12 C43 C44 109.5(4) . . ?
N4 C44 C43 113.8(4) . . ?
O14 K3 O15 136.10(11) . . ?
O14 K3 O18 97.57(9) . . ?
O15 K3 O18 120.68(11) . . ?
O14 K3 O16 95.50(10) . . ?
O15 K3 O16 60.76(10) . . ?
O18 K3 O16 98.24(10) . . ?
O14 K3 O13 61.01(9) . . ?
O15 K3 O13 96.78(10) . . ?
O18 K3 O13 137.32(9) . . ?
O16 K3 O13 118.95(10) . . ?
O14 K3 O17 119.62(9) . . ?
O15 K3 O17 98.77(10) . . ?
O18 K3 O17 60.96(9) . . ?
O16 K3 O17 139.94(10) . . ?
O13 K3 O17 96.11(9) . . ?
O14 K3 N5 119.93(10) . . ?
O15 K3 N5 60.93(10) . . ?
O18 K3 N5 119.46(9) . . ?
O16 K3 N5 120.78(10) . . ?
O13 K3 N5 59.74(9) . . ?
O17 K3 N5 59.43(9) . . ?
O14 K3 N6 60.38(10) . . ?
O15 K3 N6 119.13(11) . . ?
O18 K3 N6 60.09(10) . . ?
O16 K3 N6 59.37(10) . . ?
O13 K3 N6 120.63(10) . . ?
O17 K3 N6 120.14(10) . . ?
N5 K3 N6 179.54(12) . . ?
C45 N5 C57 109.5(3) . . ?
C45 N5 C51 109.6(3) . . ?
C57 N5 C51 109.3(3) . . ?
C45 N5 K3 109.8(2) . . ?
C57 N5 K3 111.0(2) . . ?
C51 N5 K3 107.5(3) . . ?
C62 N6 C50 110.2(4) . . ?
C62 N6 C56 110.0(4) . . ?
C50 N6 C56 110.1(4) . . ?
C62 N6 K3 108.6(3) . . ?
C50 N6 K3 107.7(3) . . ?
C56 N6 K3 110.2(3) . . ?
C46 O13 C47 111.0(3) . . ?
C46 O13 K3 116.6(2) . . ?
C47 O13 K3 110.4(2) . . ?
C49 O14 C48 111.1(3) . . ?
C49 O14 K3 118.5(3) . . ?
C48 O14 K3 115.7(2) . . ?
C53 O15 C52 110.5(4) . . ?
C53 O15 K3 113.9(3) . . ?
C52 O15 K3 118.2(3) . . ?
C55 O16 C54 110.5(4) . . ?
C55 O16 K3 116.7(3) . . ?
C54 O16 K3 112.9(3) . . ?
C58 O17 C59 110.8(3) . . ?
C58 O17 K3 117.3(2) . . ?
C59 O17 K3 111.0(2) . . ?
C61 O18 C60 110.6(3) . . ?
C61 O18 K3 116.9(3) . . ?
C60 O18 K3 112.7(2) . . ?
N5 C45 C46 112.6(3) . . ?
O13 C46 C45 109.6(3) . . ?
O13 C47 C48 109.6(4) . . ?
O14 C48 C47 109.4(4) . . ?
O14 C49 C50 108.9(4) . . ?
N6 C50 C49 113.9(4) . . ?
N5 C51 C52 114.6(4) . . ?
O15 C52 C51 109.9(4) . . ?
O15 C53 C54 110.6(5) . . ?
O16 C54 C53 109.7(5) . . ?
O16 C55 C56 109.4(4) . . ?
N6 C56 C55 113.4(4) . . ?
N5 C57 C58 113.3(4) . . ?
O17 C58 C57 109.4(3) . . ?
O17 C59 C60 109.0(4) . . ?
O18 C60 C59 109.6(4) . . ?
O18 C61 C62 109.5(4) . . ?
N6 C62 C61 113.7(4) . . ?
C1T C2T C7T 122.0(7) . . ?
C1T C2T C3T 121.3(8) . . ?
C7T C2T C3T 116.7(6) . . ?
C4T C3T C2T 117.0(6) . . ?
C3T C4T C5T 121.2(7) . . ?
C6T C5T C4T 122.9(8) . . ?
C5T C6T C7T 119.3(8) . . ?
C6T C7T C2T 122.8(6) . . ?
N2S C1S C3S 125(2) . . ?
N2S C1S C1S 120(3) . 2_755 ?
C3S C1S C1S 105(2) . 2_755 ?
C1S N2S C4S 124.6(19) . 2_755 ?
C5S C3S C1S 127(2) . . ?
C5S C4S N2S 120(2) . 2_755 ?
C4S C5S C3S 120(2) . . ?
C3P C1P C2P 116(3) . 2_556 ?
C3P C2P N1P 114(3) . 2_556 ?
C3P C2P C1P 114(3) . 2_556 ?
N1P C2P C1P 0(3) 2_556 2_556 ?
C2P C3P C1P 122(3) . . ?
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
Sn1 C1 2.185(5) . ?
Sn1 Sn8 2.8684(4) . ?
Sn1 Sn7 2.8818(4) . ?
Sn1 Sn3 2.9840(4) . ?
Sn1 Sn2 3.0059(4) . ?
Sn2 Sn9 2.9727(4) . ?
Sn2 Sn8 3.0682(4) . ?
Sn2 Sn5 3.1120(4) . ?
Sn2 Sn3 3.2202(4) . ?
Sn3 Sn9 2.9265(4) . ?
Sn3 Sn7 3.0663(4) . ?
Sn3 Sn6 3.1915(4) . ?
Sn4 Sn6 2.9815(4) . ?
Sn4 Sn5 2.9949(4) . ?
Sn4 Sn7 3.0285(4) . ?
Sn4 Sn8 3.0299(4) . ?
Sn5 Sn8 2.9458(4) . ?
Sn5 Sn9 2.9517(4) . ?
Sn5 Sn6 3.2156(4) . ?
Sn6 Sn9 2.9332(4) . ?
Sn6 Sn7 2.9603(4) . ?
C1 C2 1.362(8) . ?
C2 C3 1.455(8) . ?
C3 C8 1.397(8) . ?
C3 C4 1.404(8) . ?
C4 C5 1.379(9) . ?
C5 C6 1.393(10) . ?
C6 C7 1.382(11) . ?
C7 C8 1.368(10) . ?
K1 O6 2.837(3) . ?
K1 O4 2.838(3) . ?
K1 O3 2.841(3) . ?
K1 O1 2.841(3) . ?
K1 O2 2.862(3) . ?
K1 O5 2.875(3) . ?
K1 N2 2.948(4) . ?
K1 N1 2.964(4) . ?
N1 C9 1.461(7) . ?
N1 C21 1.470(6) . ?
N1 C15 1.476(6) . ?
N2 C20 1.471(6) . ?
N2 C14 1.474(6) . ?
N2 C26 1.478(5) . ?
O1 C10 1.420(6) . ?
O1 C11 1.431(6) . ?
O2 C13 1.419(5) . ?
O2 C12 1.425(6) . ?
O3 C17 1.427(6) . ?
O3 C16 1.431(6) . ?
O4 C19 1.416(6) . ?
O4 C18 1.426(5) . ?
O5 C23 1.424(5) . ?
O5 C22 1.428(6) . ?
O6 C24 1.428(5) . ?
O6 C25 1.429(5) . ?
C9 C10 1.506(8) . ?
C11 C12 1.489(7) . ?
C13 C14 1.500(7) . ?
C15 C16 1.490(8) . ?
C17 C18 1.481(7) . ?
C19 C20 1.501(7) . ?
C21 C22 1.509(7) . ?
C23 C24 1.493(6) . ?
C25 C26 1.513(6) . ?
K2 O10 2.803(3) . ?
K2 O11 2.830(3) . ?
K2 O12 2.835(3) . ?
K2 O7 2.838(3) . ?
K2 O9 2.865(3) . ?
K2 O8 2.869(3) . ?
K2 N4 2.953(4) . ?
K2 N3 2.990(4) . ?
N3 C33 1.464(6) . ?
N3 C27 1.475(6) . ?
N3 C39 1.481(7) . ?
N4 C32 1.460(7) . ?
N4 C44 1.472(7) . ?
N4 C38 1.473(7) . ?
O7 C28 1.421(6) . ?
O7 C29 1.435(6) . ?
O8 C30 1.410(7) . ?
O8 C31 1.436(7) . ?
O9 C35 1.426(5) . ?
O9 C34 1.427(6) . ?
O10 C37 1.417(6) . ?
O10 C36 1.426(6) . ?
O11 C40 1.424(6) . ?
O11 C41 1.427(6) . ?
O12 C42 1.411(6) . ?
O12 C43 1.428(6) . ?
C27 C28 1.501(7) . ?
C29 C30 1.488(9) . ?
C31 C32 1.481(9) . ?
C33 C34 1.515(7) . ?
C35 C36 1.490(7) . ?
C37 C38 1.508(8) . ?
C39 C40 1.480(8) . ?
C41 C42 1.496(8) . ?
C43 C44 1.504(8) . ?
K3 O14 2.778(3) . ?
K3 O15 2.792(3) . ?
K3 O18 2.826(3) . ?
K3 O16 2.858(3) . ?
K3 O13 2.860(3) . ?
K3 O17 2.873(3) . ?
K3 N5 3.033(4) . ?
K3 N6 3.055(4) . ?
N5 C45 1.470(6) . ?
N5 C57 1.473(5) . ?
N5 C51 1.473(5) . ?
N6 C62 1.469(7) . ?
N6 C50 1.470(6) . ?
N6 C56 1.474(6) . ?
O13 C46 1.426(5) . ?
O13 C47 1.427(5) . ?
O14 C49 1.425(5) . ?
O14 C48 1.432(5) . ?
O15 C53 1.421(6) . ?
O15 C52 1.429(6) . ?
O16 C55 1.420(6) . ?
O16 C54 1.429(6) . ?
O17 C58 1.420(5) . ?
O17 C59 1.437(5) . ?
O18 C61 1.423(6) . ?
O18 C60 1.429(6) . ?
C45 C46 1.501(6) . ?
C47 C48 1.490(7) . ?
C49 C50 1.508(7) . ?
C51 C52 1.500(7) . ?
C53 C54 1.476(9) . ?
C55 C56 1.501(8) . ?
C57 C58 1.515(6) . ?
C59 C60 1.485(7) . ?
C61 C62 1.500(8) . ?
C1T C2T 1.405(10) . ?
C2T C7T 1.408(10) . ?
C2T C3T 1.430(9) . ?
C3T C4T 1.360(9) . ?
C4T C5T 1.365(9) . ?
C5T C6T 1.292(10) . ?
C6T C7T 1.323(10) . ?
C1S N2S 1.34(3) . ?
C1S C3S 1.54(3) . ?
C1S C1S 1.66(4) 2_755 ?
N2S C4S 1.46(3) 2_755 ?
C3S C5S 1.46(3) . ?
C4S C5S 1.33(3) . ?
C4S N2S 1.46(3) 2_755 ?
C1P C3P 1.22(3) . ?
C1P C2P 1.34(3) 2_556 ?
C2P C3P 1.20(3) . ?
C2P N1P 1.34(3) 2_556 ?
C2P C1P 1.34(3) 2_556 ?
