#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029044.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_7029044
loop_
_publ_author_name
'Metre, Ramesh K.'
'Mohapatra, Chandrajeet'
'Sahoo, Dipankar'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Assembly of hexa- and trinuclear monoorganostannoxanes: hemi-labile
 nature of intramolecular N→ Sn coordination in RSnCl3 (R =
 2-phenylazophenyl).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3364
_journal_page_last               3371
_journal_paper_doi               10.1039/c3dt53050g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C88 H90 N12 O20 P4 Sn6, 2(C4 H8 O)'
_chemical_formula_sum            'C96 H106 N12 O22 P4 Sn6'
_chemical_formula_weight         2616.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                94.871(5)
_cell_angle_beta                 104.680(5)
_cell_angle_gamma                109.436(5)
_cell_formula_units_Z            2
_cell_length_a                   15.686(5)
_cell_length_b                   16.555(5)
_cell_length_c                   25.329(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.20
_cell_volume                     5896(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32223
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.43234
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2604.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         21537
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1008P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                13526
_reflns_number_total             21537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53050g.txt
_cod_data_source_block           1
_cod_database_code               7029044
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
Sn1 Sn 0.59489(4) 0.67705(4) 0.52445(2) 0.026 Uani 1 1 d .
Sn2 Sn 0.64576(4) 0.58140(4) 0.63026(2) 0.027 Uani 1 1 d .
Sn3 Sn 0.67441(4) 0.48533(4) 0.52077(2) 0.027 Uani 1 1 d .
Sn4 Sn 0.33768(4) 0.87292(4) 0.92831(2) 0.037 Uani 1 1 d .
Sn5 Sn 0.44601(4) 0.79952(4) 1.03197(2) 0.037 Uani 1 1 d .
Sn6 Sn 0.59706(4) 0.90297(4) 0.96937(3) 0.038 Uani 1 1 d .
P1 P 0.80573(14) 0.68372(14) 0.57692(9) 0.028 Uani 1 1 d .
P2 P 0.58651(14) 0.55646(14) 0.40783(9) 0.027 Uani 1 1 d .
P3 P 0.49994(18) 1.00766(17) 0.87980(10) 0.044 Uani 1 1 d .
P4 P 0.42245(17) 0.72613(16) 0.90592(10) 0.041 Uani 1 1 d .
O1 O 0.6325(4) 0.5017(4) 0.4409(2) 0.030 Uani 1 1 d .
O2 O 0.4862(4) 0.5024(4) 0.3707(2) 0.032 Uani 1 1 d .
O3 O 0.5901(4) 0.6363(4) 0.4436(2) 0.033 Uani 1 1 d .
O4 O 0.7947(4) 0.6002(4) 0.5409(2) 0.033 Uani 1 1 d .
O5 O 0.7438(4) 0.7291(4) 0.5453(2) 0.033 Uani 1 1 d .
O6 O 0.7832(3) 0.6671(3) 0.6325(2) 0.027 Uani 1 1 d .
O7 O 0.6049(4) 0.5607(3) 0.5428(2) 0.028 Uani 1 1 d .
O8 O 0.6871(4) 0.4794(4) 0.6065(2) 0.035 Uani 1 1 d .
O9 O 0.5975(4) 0.6815(4) 0.6102(2) 0.030 Uani 1 1 d .
O10 O 0.4481(4) 0.6254(4) 0.4988(2) 0.033 Uani 1 1 d .
O11 O 0.5791(4) 0.9791(4) 0.9118(2) 0.043 Uani 1 1 d .
O12 O 0.5211(5) 1.1044(4) 0.9006(2) 0.050 Uani 1 1 d .
O13 O 0.4017(4) 0.9506(4) 0.8799(2) 0.046 Uani 1 1 d .
O14 O 0.3473(4) 0.7655(4) 0.8838(2) 0.045 Uani 1 1 d .
O15 O 0.5237(4) 0.7882(4) 0.9097(2) 0.041 Uani 1 1 d .
O16 O 0.4194(4) 0.7027(4) 0.9627(2) 0.038 Uani 1 1 d .
O17 O 0.4697(4) 0.8919(4) 0.9815(2) 0.035 Uani 1 1 d .
O18 O 0.3125(4) 0.8053(4) 0.9940(2) 0.040 Uani 1 1 d .
O19 O 0.5901(4) 0.8328(4) 1.0357(2) 0.041 Uani 1 1 d .
O20 O 0.6685(4) 1.0162(4) 1.0298(2) 0.040 Uani 1 1 d .
O21 O 0.7215(11) 0.7040(9) 0.0063(6) 0.186 Uani 1 1 d .
O22 O 0.7762(13) 0.6890(12) 0.2213(9) 0.220 Uani 1 1 d .
N1 N 0.1282(5) 0.8287(5) 0.9428(3) 0.046 Uani 1 1 d .
N2 N 0.0514(6) 0.7950(6) 0.9543(4) 0.058 Uani 1 1 d .
N3 N 0.2112(7) 0.5539(6) 1.0165(4) 0.079 Uani 1 1 d .
N4 N 0.2768(5) 0.6260(5) 1.0292(3) 0.047 Uani 1 1 d .
N5 N 0.8081(6) 0.9397(6) 1.0544(4) 0.068 Uani 1 1 d .
N6 N 0.8789(6) 0.9391(6) 1.0911(5) 0.077 Uani 1 1 d .
N7 N 0.4927(5) 0.8102(5) 0.5623(3) 0.033 Uani 1 1 d .
N8 N 0.4519(5) 0.8541(5) 0.5782(3) 0.040 Uani 1 1 d .
N9 N 0.6882(5) 0.2997(5) 0.5478(3) 0.035 Uani 1 1 d .
N10 N 0.6979(6) 0.2392(5) 0.5715(3) 0.044 Uani 1 1 d .
N11 N 0.9118(6) 0.5744(6) 0.7413(5) 0.077 Uani 1 1 d .
N12 N 0.8263(7) 0.5616(7) 0.7164(5) 0.079 Uani 1 1 d .
C1 C 0.1990(7) 0.8388(6) 0.8701(4) 0.047 Uani 1 1 d .
C2 C 0.1915(7) 0.8325(6) 0.8142(5) 0.058 Uani 1 1 d .
H2 H 0.2460 0.8428 0.8034 0.070 Uiso 1 1 calc R
C3 C 0.1049(8) 0.8113(7) 0.7735(5) 0.074 Uani 1 1 d .
H3 H 0.1019 0.8080 0.7362 0.089 Uiso 1 1 calc R
C4 C 0.0239(7) 0.7952(6) 0.7892(4) 0.048 Uani 1 1 d .
H4 H -0.0339 0.7818 0.7622 0.058 Uiso 1 1 calc R
C5 C 0.0270(7) 0.7985(7) 0.8460(5) 0.058 Uani 1 1 d .
H5 H -0.0279 0.7861 0.8567 0.070 Uiso 1 1 calc R
C6 C 0.1181(7) 0.8216(6) 0.8862(4) 0.048 Uani 1 1 d .
C7 C 0.0645(7) 0.8072(9) 1.0138(5) 0.071 Uani 1 1 d .
C8 C -0.0135(9) 0.7645(13) 1.0286(6) 0.134 Uani 1 1 d .
H8 H -0.0694 0.7296 1.0015 0.161 Uiso 1 1 calc R
C9 C -0.0100(12) 0.7728(16) 1.0835(8) 0.160 Uani 1 1 d .
H9 H -0.0633 0.7410 1.0930 0.192 Uiso 1 1 calc R
C10 C 0.0641(10) 0.8227(11) 1.1222(7) 0.104 Uani 1 1 d .
H10 H 0.0665 0.8251 1.1594 0.125 Uiso 1 1 calc R
C11 C 0.1399(10) 0.8726(10) 1.1068(5) 0.093 Uani 1 1 d .
H11 H 0.1925 0.9124 1.1341 0.112 Uiso 1 1 calc R
C12 C 0.1410(9) 0.8661(8) 1.0539(5) 0.077 Uani 1 1 d .
H12 H 0.1931 0.9012 1.0447 0.093 Uiso 1 1 calc R
C13 C 0.4331(6) 0.7080(6) 1.0873(4) 0.041 Uani 1 1 d .
C14 C 0.5117(7) 0.7221(8) 1.1333(4) 0.058 Uani 1 1 d .
H14 H 0.5672 0.7699 1.1390 0.069 Uiso 1 1 calc R
C15 C 0.5068(8) 0.6646(8) 1.1705(5) 0.062 Uani 1 1 d .
H15 H 0.5574 0.6758 1.2023 0.075 Uiso 1 1 calc R
C16 C 0.4285(8) 0.5930(7) 1.1601(5) 0.064 Uani 1 1 d .
H16 H 0.4265 0.5530 1.1839 0.077 Uiso 1 1 calc R
C17 C 0.3504(8) 0.5777(7) 1.1146(4) 0.059 Uani 1 1 d .
H17 H 0.2955 0.5291 1.1088 0.070 Uiso 1 1 calc R
C18 C 0.3548(7) 0.6353(6) 1.0777(4) 0.048 Uani 1 1 d .
C19 C 0.1377(10) 0.5464(10) 0.9692(6) 0.100 Uani 1 1 d .
C20 C 0.1369(10) 0.6001(10) 0.9351(6) 0.100 Uani 1 1 d .
H20 H 0.1896 0.6515 0.9432 0.120 Uiso 1 1 calc R
C21 C 0.0630(10) 0.5869(9) 0.8870(7) 0.109 Uani 1 1 d .
H21 H 0.0672 0.6277 0.8637 0.130 Uiso 1 1 calc R
C22 C -0.0145(15) 0.5134(14) 0.8751(9) 0.151 Uani 1 1 d U
H22 H -0.0653 0.5045 0.8439 0.181 Uiso 1 1 calc R
C23 C -0.0202(15) 0.4508(14) 0.9083(8) 0.151 Uani 1 1 d U
H23 H -0.0737 0.4001 0.9001 0.181 Uiso 1 1 calc R
C24 C 0.0630(9) 0.4682(10) 0.9576(6) 0.100 Uani 1 1 d .
H24 H 0.0644 0.4268 0.9801 0.120 Uiso 1 1 calc R
C25 C 0.7251(7) 0.9021(7) 0.9558(4) 0.051 Uani 1 1 d .
C26 C 0.7260(9) 0.8822(8) 0.9010(5) 0.072 Uani 1 1 d .
H26 H 0.6708 0.8689 0.8719 0.086 Uiso 1 1 calc R
C27 C 0.8079(10) 0.8821(9) 0.8896(7) 0.094 Uani 1 1 d .
H27 H 0.8069 0.8690 0.8530 0.113 Uiso 1 1 calc R
C28 C 0.8914(10) 0.9015(10) 0.9322(8) 0.112 Uani 1 1 d .
H28 H 0.9460 0.9009 0.9244 0.135 Uiso 1 1 calc R
C29 C 0.8921(8) 0.9215(8) 0.9860(6) 0.078 Uani 1 1 d .
H29 H 0.9471 0.9347 1.0153 0.093 Uiso 1 1 calc R
C30 C 0.8109(8) 0.9215(7) 0.9956(5) 0.064 Uani 1 1 d .
C31 C 0.8736(10) 0.9482(7) 1.1450(6) 0.091 Uani 1 1 d .
C32 C 0.7914(9) 0.9364(8) 1.1589(5) 0.077 Uani 1 1 d .
H32 H 0.7342 0.9247 1.1318 0.092 Uiso 1 1 calc R
C33 C 0.7967(13) 0.9426(10) 1.2148(6) 0.117 Uani 1 1 d .
H33 H 0.7400 0.9341 1.2227 0.141 Uiso 1 1 calc R
C34 C 0.8726(12) 0.9591(10) 1.2587(7) 0.144 Uani 1 1 d D
H34 H 0.8709 0.9593 1.2951 0.173 Uiso 1 1 calc R
C35 C 0.9563(11) 0.9762(9) 1.2423(5) 0.111 Uani 1 1 d D
H35 H 1.0131 0.9939 1.2708 0.133 Uiso 1 1 calc R
C36 C 0.9633(10) 0.9691(9) 1.1848(6) 0.121 Uani 1 1 d D
H36 H 1.0193 0.9774 1.1761 0.145 Uiso 1 1 calc R
C37 C 0.3941(7) 0.6301(6) 0.8558(4) 0.049 Uani 1 1 d .
C38 C 0.2918(8) 0.5670(7) 0.8501(4) 0.064 Uani 1 1 d .
H38A H 0.2489 0.5974 0.8423 0.095 Uiso 1 1 calc R
H38B H 0.2907 0.5459 0.8842 0.095 Uiso 1 1 calc R
H38C H 0.2727 0.5186 0.8204 0.095 Uiso 1 1 calc R
C39 C 0.3966(8) 0.6557(6) 0.8003(4) 0.053 Uani 1 1 d .
H39A H 0.4539 0.7046 0.8051 0.080 Uiso 1 1 calc R
H39B H 0.3429 0.6712 0.7851 0.080 Uiso 1 1 calc R
H39C H 0.3947 0.6075 0.7755 0.080 Uiso 1 1 calc R
C40 C 0.4672(7) 0.5848(7) 0.8758(4) 0.057 Uani 1 1 d .
H40A H 0.4461 0.5288 0.8525 0.086 Uiso 1 1 calc R
H40B H 0.4719 0.5775 0.9135 0.086 Uiso 1 1 calc R
H40C H 0.5282 0.6205 0.8737 0.086 Uiso 1 1 calc R
C41 C 0.4966(8) 0.9969(6) 0.8089(4) 0.052 Uani 1 1 d .
C42 C 0.4185(8) 1.0211(7) 0.7753(4) 0.062 Uani 1 1 d .
H42A H 0.4092 1.0038 0.7365 0.094 Uiso 1 1 calc R
H42B H 0.4352 1.0831 0.7839 0.094 Uiso 1 1 calc R
H42C H 0.3611 0.9921 0.7840 0.094 Uiso 1 1 calc R
C43 C 0.4795(8) 0.9022(7) 0.7864(4) 0.065 Uani 1 1 d .
H43A H 0.4217 0.8643 0.7912 0.098 Uiso 1 1 calc R
H43B H 0.5313 0.8873 0.8062 0.098 Uiso 1 1 calc R
H43C H 0.4747 0.8955 0.7476 0.098 Uiso 1 1 calc R
C44 C 0.5938(9) 1.0533(8) 0.8061(5) 0.082 Uani 1 1 d .
H44A H 0.6001 1.0368 0.7704 0.123 Uiso 1 1 calc R
H44B H 0.6421 1.0452 0.8346 0.123 Uiso 1 1 calc R
H44C H 0.6005 1.1135 0.8115 0.123 Uiso 1 1 calc R
C45 C 0.6030(6) 0.8063(6) 0.5141(4) 0.036 Uani 1 1 d .
C46 C 0.6657(7) 0.8453(6) 0.4826(4) 0.049 Uani 1 1 d .
H46 H 0.6985 0.8147 0.4693 0.059 Uiso 1 1 calc R
C47 C 0.6771(8) 0.9284(6) 0.4720(5) 0.059 Uani 1 1 d .
H47 H 0.7151 0.9534 0.4505 0.071 Uiso 1 1 calc R
C48 C 0.6277(7) 0.9754(7) 0.4956(5) 0.061 Uani 1 1 d .
H48 H 0.6394 1.0337 0.4933 0.073 Uiso 1 1 calc R
C49 C 0.5672(7) 0.9343(6) 0.5200(4) 0.045 Uani 1 1 d .
H49 H 0.5310 0.9626 0.5316 0.053 Uiso 1 1 calc R
C50 C 0.5536(6) 0.8499(5) 0.5297(3) 0.030 Uani 1 1 d .
C51 C 0.3884(6) 0.8164(6) 0.6107(4) 0.038 Uani 1 1 d .
C52 C 0.3393(6) 0.8644(6) 0.6246(4) 0.041 Uani 1 1 d .
H52 H 0.3480 0.9185 0.6143 0.049 Uiso 1 1 calc R
C53 C 0.2766(6) 0.8323(6) 0.6540(4) 0.047 Uani 1 1 d .
H53 H 0.2414 0.8637 0.6631 0.056 Uiso 1 1 calc R
C54 C 0.2672(7) 0.7553(7) 0.6692(4) 0.049 Uani 1 1 d .
H54 H 0.2256 0.7339 0.6895 0.058 Uiso 1 1 calc R
C55 C 0.3170(7) 0.7070(6) 0.6557(4) 0.042 Uani 1 1 d .
H55 H 0.3087 0.6534 0.6668 0.050 Uiso 1 1 calc R
C56 C 0.3776(6) 0.7364(6) 0.6266(4) 0.047 Uani 1 1 d .
H56 H 0.4117 0.7039 0.6172 0.056 Uiso 1 1 calc R
C57 C 0.6923(5) 0.6017(5) 0.7186(3) 0.032 Uani 1 1 d .
C58 C 0.6431(8) 0.6335(7) 0.7493(4) 0.060 Uani 1 1 d .
H58 H 0.5864 0.6392 0.7314 0.072 Uiso 1 1 calc R
C59 C 0.6802(10) 0.6559(8) 0.8061(5) 0.085 Uani 1 1 d .
H59 H 0.6501 0.6808 0.8262 0.102 Uiso 1 1 calc R
C60 C 0.7581(7) 0.6431(8) 0.8335(4) 0.065 Uani 1 1 d .
H60 H 0.7791 0.6564 0.8721 0.077 Uiso 1 1 calc R
C61 C 0.8048(10) 0.6126(8) 0.8072(5) 0.078 Uani 1 1 d .
H61 H 0.8574 0.6021 0.8271 0.094 Uiso 1 1 calc R
C62 C 0.7763(8) 0.5948(8) 0.7479(5) 0.062 Uani 1 1 d .
C63 C 0.9594(8) 0.5454(8) 0.7139(5) 0.071 Uani 1 1 d .
C64 C 1.0532(8) 0.5734(8) 0.7334(6) 0.082 Uani 1 1 d .
H64 H 1.0828 0.6125 0.7670 0.098 Uiso 1 1 calc R
C65 C 1.1105(9) 0.5478(9) 0.7064(6) 0.082 Uani 1 1 d .
H65 H 1.1760 0.5710 0.7221 0.098 Uiso 1 1 calc R
C66 C 1.0706(9) 0.4878(10) 0.6563(6) 0.091 Uani 1 1 d .
H66 H 1.1082 0.4715 0.6379 0.109 Uiso 1 1 calc R
C67 C 0.9699(10) 0.4529(12) 0.6349(6) 0.119 Uani 1 1 d .
H67 H 0.9406 0.4119 0.6021 0.143 Uiso 1 1 calc R
C68 C 0.9150(9) 0.4797(11) 0.6628(5) 0.105 Uani 1 1 d .
H68 H 0.8493 0.4555 0.6487 0.125 Uiso 1 1 calc R
C69 C 0.7623(5) 0.4150(5) 0.5051(3) 0.025 Uani 1 1 d .
C70 C 0.8280(6) 0.4507(6) 0.4798(3) 0.035 Uani 1 1 d .
H70 H 0.8349 0.5054 0.4708 0.043 Uiso 1 1 calc R
C71 C 0.8853(6) 0.4099(6) 0.4665(4) 0.045 Uani 1 1 d .
H71 H 0.9301 0.4368 0.4492 0.054 Uiso 1 1 calc R
C72 C 0.8756(6) 0.3289(6) 0.4792(4) 0.048 Uani 1 1 d .
H72 H 0.9123 0.2996 0.4695 0.058 Uiso 1 1 calc R
C73 C 0.8101(7) 0.2914(7) 0.5067(4) 0.050 Uani 1 1 d .
H73 H 0.8044 0.2374 0.5164 0.060 Uiso 1 1 calc R
C74 C 0.7542(6) 0.3334(6) 0.5194(4) 0.036 Uani 1 1 d .
C75 C 0.6328(7) 0.2064(7) 0.6034(4) 0.058 Uani 1 1 d .
C76 C 0.5821(9) 0.2501(9) 0.6203(6) 0.083 Uani 1 1 d .
H76 H 0.5881 0.3052 0.6124 0.100 Uiso 1 1 calc R
C77 C 0.5219(11) 0.2111(14) 0.6493(7) 0.149 Uani 1 1 d .
H77 H 0.4870 0.2400 0.6618 0.179 Uiso 1 1 calc R
C78 C 0.5616(9) 0.0883(9) 0.6463(5) 0.080 Uani 1 1 d .
H78 H 0.5553 0.0344 0.6565 0.096 Uiso 1 1 calc R
C79 C 0.6274(9) 0.1256(7) 0.6144(5) 0.082 Uani 1 1 d .
H79 H 0.6625 0.0963 0.6026 0.098 Uiso 1 1 calc R
C80 C 0.6559(6) 0.5951(6) 0.3611(3) 0.036 Uani 1 1 d .
C81 C 0.6138(7) 0.6465(7) 0.3245(4) 0.059 Uani 1 1 d .
H81A H 0.6566 0.6748 0.3048 0.088 Uiso 1 1 calc R
H81B H 0.6027 0.6897 0.3467 0.088 Uiso 1 1 calc R
H81C H 0.5549 0.6083 0.2984 0.088 Uiso 1 1 calc R
C82 C 0.6588(8) 0.5175(7) 0.3245(4) 0.062 Uani 1 1 d .
H82A H 0.5970 0.4860 0.2988 0.092 Uiso 1 1 calc R
H82B H 0.6777 0.4796 0.3476 0.092 Uiso 1 1 calc R
H82C H 0.7034 0.5386 0.3043 0.092 Uiso 1 1 calc R
C83 C 0.7564(7) 0.6533(7) 0.3962(4) 0.053 Uani 1 1 d .
H83A H 0.7950 0.6719 0.3723 0.079 Uiso 1 1 calc R
H83B H 0.7828 0.6211 0.4210 0.079 Uiso 1 1 calc R
H83C H 0.7546 0.7033 0.4173 0.079 Uiso 1 1 calc R
C84 C 0.9278(6) 0.7546(5) 0.5924(4) 0.033 Uani 1 1 d .
C85 C 0.9465(7) 0.8390(6) 0.6337(4) 0.055 Uani 1 1 d .
H85A H 0.9478 0.8254 0.6699 0.082 Uiso 1 1 calc R
H85B H 0.8970 0.8610 0.6209 0.082 Uiso 1 1 calc R
H85C H 1.0064 0.8824 0.6356 0.082 Uiso 1 1 calc R
C86 C 0.9468(6) 0.7785(6) 0.5379(3) 0.034 Uani 1 1 d .
H86A H 0.9043 0.8055 0.5206 0.052 Uiso 1 1 calc R
H86B H 0.9370 0.7266 0.5133 0.052 Uiso 1 1 calc R
H86C H 1.0110 0.8181 0.5459 0.052 Uiso 1 1 calc R
C87 C 0.9915(6) 0.7072(6) 0.6200(4) 0.038 Uani 1 1 d .
H87A H 1.0562 0.7469 0.6327 0.057 Uiso 1 1 calc R
H87B H 0.9853 0.6589 0.5936 0.057 Uiso 1 1 calc R
H87C H 0.9726 0.6862 0.6510 0.057 Uiso 1 1 calc R
C88 C 0.6621(5) 0.7058(5) 0.0425(4) 0.031 Uani 1 1 d .
H88A H 0.7022 0.7330 0.0801 0.038 Uiso 1 1 calc R
H88B H 0.6243 0.7403 0.0298 0.038 Uiso 1 1 calc R
C89 C 0.6027(9) 0.6215(8) 0.0421(5) 0.076 Uani 1 1 d .
H89A H 0.5372 0.6120 0.0229 0.091 Uiso 1 1 calc R
H89B H 0.6075 0.6109 0.0796 0.091 Uiso 1 1 calc R
C90 C 0.6398(9) 0.5603(8) 0.0097(6) 0.082 Uani 1 1 d .
H90A H 0.6496 0.5157 0.0303 0.099 Uiso 1 1 calc R
H90B H 0.5953 0.5324 -0.0268 0.099 Uiso 1 1 calc R
C91 C 0.7243(15) 0.6168(10) 0.0057(9) 0.159 Uani 1 1 d .
H91A H 0.7347 0.5971 -0.0284 0.191 Uiso 1 1 calc R
H91B H 0.7763 0.6180 0.0367 0.191 Uiso 1 1 calc R
C92 C 0.8293(14) 0.7147(12) 0.1791(6) 0.122 Uani 1 1 d .
H92A H 0.7862 0.6935 0.1417 0.147 Uiso 1 1 calc R
H92B H 0.8588 0.7777 0.1846 0.147 Uiso 1 1 calc R
C93 C 0.897(2) 0.678(2) 0.1872(15) 0.314 Uani 1 1 d .
H93A H 0.8764 0.6259 0.1594 0.377 Uiso 1 1 calc R
H93B H 0.9560 0.7188 0.1849 0.377 Uiso 1 1 calc R
C94 C 0.9066(14) 0.6592(15) 0.2352(8) 0.155 Uani 1 1 d .
H94A H 0.9646 0.7025 0.2604 0.186 Uiso 1 1 calc R
H94B H 0.9143 0.6034 0.2340 0.186 Uiso 1 1 calc R
C102 C 0.8317(12) 0.6546(12) 0.2576(6) 0.114 Uani 1 1 d .
H10A H 0.7958 0.5948 0.2587 0.137 Uiso 1 1 calc R
H10B H 0.8556 0.6889 0.2948 0.137 Uiso 1 1 calc R
C103 C 0.5132(11) 0.1314(13) 0.6597(7) 0.128 Uani 1 1 d .
H103 H 0.4694 0.1055 0.6779 0.154 Uiso 1 1 calc R
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'
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'
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
O7 Sn1 O10 93.0(2) . .
O7 Sn1 O3 88.6(2) . .
O10 Sn1 O3 88.0(2) . .
O7 Sn1 O5 87.9(2) . .
O10 Sn1 O5 176.4(2) . .
O3 Sn1 O5 88.6(2) . .
O7 Sn1 C45 172.1(3) . .
O10 Sn1 C45 94.0(3) . .
O3 Sn1 C45 95.4(3) . .
O5 Sn1 C45 85.4(3) . .
O7 Sn1 O9 74.9(2) . .
O10 Sn1 O9 90.9(2) . .
O3 Sn1 O9 163.4(2) . .
O5 Sn1 O9 92.7(2) . .
C45 Sn1 O9 101.2(3) . .
O2 Sn2 O9 93.4(2) 2_666 .
O2 Sn2 O8 93.1(2) 2_666 .
O9 Sn2 O8 150.0(2) . .
O2 Sn2 O7 91.4(2) 2_666 .
O9 Sn2 O7 75.56(19) . .
O8 Sn2 O7 75.1(2) . .
O2 Sn2 C57 90.2(3) 2_666 .
O9 Sn2 C57 106.0(3) . .
O8 Sn2 C57 103.2(3) . .
O7 Sn2 C57 177.7(2) . .
O2 Sn2 O6 178.9(2) 2_666 .
O9 Sn2 O6 87.4(2) . .
O8 Sn2 O6 86.5(2) . .
O7 Sn2 O6 89.5(2) . .
C57 Sn2 O6 88.9(3) . .
O1 Sn3 O7 89.6(2) . .
O1 Sn3 O10 87.7(2) . 2_666
O7 Sn3 O10 90.8(2) . 2_666
O1 Sn3 O4 91.9(2) . .
O7 Sn3 O4 86.8(2) . .
O10 Sn3 O4 177.6(2) 2_666 .
O1 Sn3 O8 164.1(2) . .
O7 Sn3 O8 75.4(2) . .
O10 Sn3 O8 87.5(2) 2_666 .
O4 Sn3 O8 92.3(2) . .
O1 Sn3 C69 94.5(2) . .
O7 Sn3 C69 173.4(2) . .
O10 Sn3 C69 94.6(2) 2_666 .
O4 Sn3 C69 87.9(2) . .
O8 Sn3 C69 100.9(2) . .
O13 Sn4 O17 89.6(2) . .
O13 Sn4 O20 87.7(2) . 2_677
O17 Sn4 O20 92.8(2) . 2_677
O13 Sn4 O14 89.4(3) . .
O17 Sn4 O14 87.1(2) . .
O20 Sn4 O14 177.1(3) 2_677 .
O13 Sn4 O18 163.3(2) . .
O17 Sn4 O18 73.8(2) . .
O20 Sn4 O18 90.8(2) 2_677 .
O14 Sn4 O18 92.0(2) . .
O13 Sn4 C1 92.4(3) . .
O17 Sn4 C1 173.8(3) . .
O20 Sn4 C1 93.2(3) 2_677 .
O14 Sn4 C1 87.0(3) . .
O18 Sn4 C1 104.3(3) . .
O12 Sn5 O17 90.8(2) 2_677 .
O12 Sn5 O18 94.4(2) 2_677 .
O17 Sn5 O18 74.1(2) . .
O12 Sn5 O19 92.3(2) 2_677 .
O17 Sn5 O19 75.3(2) . .
O18 Sn5 O19 148.7(2) . .
O12 Sn5 O16 177.1(2) 2_677 .
O17 Sn5 O16 88.3(2) . .
O18 Sn5 O16 88.0(2) . .
O19 Sn5 O16 84.9(2) . .
O12 Sn5 C13 87.7(3) 2_677 .
O17 Sn5 C13 175.5(3) . .
O18 Sn5 C13 110.2(3) . .
O19 Sn5 C13 100.6(3) . .
O16 Sn5 C13 93.0(3) . .
O12 Sn5 Sn6 99.90(18) 2_677 .
O17 Sn5 Sn6 37.13(15) . .
O18 Sn5 Sn6 109.14(17) . .
O19 Sn5 Sn6 39.59(17) . .
O16 Sn5 Sn6 77.78(16) . .
C13 Sn5 Sn6 139.2(2) . .
O11 Sn6 O17 91.0(2) . .
O11 Sn6 O20 88.5(2) . .
O17 Sn6 O20 91.8(2) . .
O11 Sn6 O15 92.3(2) . .
O17 Sn6 O15 87.3(2) . .
O20 Sn6 O15 178.8(2) . .
O11 Sn6 C25 92.3(3) . .
O17 Sn6 C25 174.9(3) . .
O20 Sn6 C25 92.3(3) . .
O15 Sn6 C25 88.6(3) . .
O11 Sn6 O19 165.7(2) . .
O17 Sn6 O19 75.6(2) . .
O20 Sn6 O19 87.1(2) . .
O15 Sn6 O19 91.9(2) . .
C25 Sn6 O19 101.5(3) . .
O11 Sn6 Sn5 128.18(17) . .
O17 Sn6 Sn5 37.69(17) . .
O20 Sn6 Sn5 97.40(17) . .
O15 Sn6 Sn5 81.42(16) . .
C25 Sn6 Sn5 138.4(3) . .
O19 Sn6 Sn5 39.33(15) . .
O4 P1 O5 111.1(3) . .
O4 P1 O6 112.2(3) . .
O5 P1 O6 110.2(3) . .
O4 P1 C84 106.2(3) . .
O5 P1 C84 108.0(4) . .
O6 P1 C84 109.0(4) . .
O3 P2 O1 113.1(3) . .
O3 P2 O2 112.0(3) . .
O1 P2 O2 112.2(3) . .
O3 P2 C80 107.0(4) . .
O1 P2 C80 106.0(3) . .
O2 P2 C80 105.9(3) . .
O13 P3 O12 111.3(4) . .
O13 P3 O11 113.6(4) . .
O12 P3 O11 111.1(4) . .
O13 P3 C41 105.3(4) . .
O12 P3 C41 106.8(4) . .
O11 P3 C41 108.2(5) . .
O16 P4 O14 110.4(4) . .
O16 P4 O15 110.1(3) . .
O14 P4 O15 112.2(4) . .
O16 P4 C37 110.7(4) . .
O14 P4 C37 106.3(4) . .
O15 P4 C37 107.2(4) . .
P2 O1 Sn3 139.4(3) . .
P2 O2 Sn2 144.3(3) . 2_666
P2 O3 Sn1 139.1(4) . .
P1 O4 Sn3 123.8(3) . .
P1 O5 Sn1 122.3(3) . .
P1 O6 Sn2 119.5(3) . .
Sn3 O7 Sn1 134.1(3) . .
Sn3 O7 Sn2 104.8(2) . .
Sn1 O7 Sn2 104.0(2) . .
Sn2 O8 Sn3 101.5(2) . .
Sn2 O9 Sn1 101.5(2) . .
Sn1 O10 Sn3 147.3(3) . 2_666
P3 O11 Sn6 137.9(4) . .
P3 O12 Sn5 146.7(4) . 2_677
P3 O13 Sn4 139.7(4) . .
P4 O14 Sn4 123.4(3) . .
P4 O15 Sn6 122.5(3) . .
P4 O16 Sn5 121.3(4) . .
Sn6 O17 Sn4 133.3(3) . .
Sn6 O17 Sn5 105.2(3) . .
Sn4 O17 Sn5 105.7(2) . .
Sn5 O18 Sn4 102.4(2) . .
Sn5 O19 Sn6 101.1(2) . .
Sn4 O20 Sn6 147.3(3) 2_677 .
C91 O21 C88 102.1(12) . .
C102 O22 C92 103.8(14) . .
N2 N1 C6 114.3(8) . .
N1 N2 C7 112.6(8) . .
N4 N3 C19 113.3(10) . .
N3 N4 C18 114.6(8) . .
N6 N5 C30 114.6(10) . .
N5 N6 C31 115.2(11) . .
N8 N7 C50 115.5(7) . .
N7 N8 C51 117.5(7) . .
N10 N9 C74 115.1(7) . .
N9 N10 C75 115.6(8) . .
N12 N11 C63 118.0(12) . .
N11 N12 C62 116.4(11) . .
C6 C1 C2 119.1(9) . .
C6 C1 Sn4 122.9(7) . .
C2 C1 Sn4 118.0(8) . .
C1 C2 C3 122.2(12) . .
C4 C3 C2 119.1(12) . .
C3 C4 C5 121.2(10) . .
C4 C5 C6 117.3(10) . .
C1 C6 N1 117.6(8) . .
C1 C6 C5 121.0(10) . .
N1 C6 C5 121.4(10) . .
C8 C7 C12 118.0(13) . .
C8 C7 N2 115.0(11) . .
C12 C7 N2 126.3(11) . .
C7 C8 C9 120.0(15) . .
C10 C9 C8 122.4(16) . .
C9 C10 C11 117.6(15) . .
C12 C11 C10 122.5(14) . .
C11 C12 C7 119.0(13) . .
C18 C13 C14 119.3(10) . .
C18 C13 Sn5 122.6(7) . .
C14 C13 Sn5 118.0(8) . .
C15 C14 C13 120.2(11) . .
C16 C15 C14 119.4(11) . .
C15 C16 C17 121.1(11) . .
C16 C17 C18 119.6(11) . .
C13 C18 C17 120.3(10) . .
C13 C18 N4 115.6(9) . .
C17 C18 N4 124.0(9) . .
C20 C19 C24 119.4(13) . .
C20 C19 N3 127.7(13) . .
C24 C19 N3 112.7(12) . .
C19 C20 C21 125.0(14) . .
C22 C21 C20 118.2(16) . .
C21 C22 C23 121(2) . .
C22 C23 C24 117(2) . .
C19 C24 C23 118.7(15) . .
C30 C25 C26 114.6(10) . .
C30 C25 Sn6 126.8(8) . .
C26 C25 Sn6 118.6(8) . .
C27 C26 C25 121.1(13) . .
C26 C27 C28 120.8(14) . .
C29 C28 C27 119.0(12) . .
C30 C29 C28 118.6(13) . .
C29 C30 C25 125.9(12) . .
C29 C30 N5 120.0(11) . .
C25 C30 N5 114.0(9) . .
C32 C31 N6 124.8(11) . .
C32 C31 C36 123.3(15) . .
N6 C31 C36 111.9(15) . .
C31 C32 C33 117.9(13) . .
C34 C33 C32 128.6(19) . .
C33 C34 C35 111.1(18) . .
C34 C35 C36 127.4(13) . .
C31 C36 C35 111.4(15) . .
C39 C37 C38 108.7(8) . .
C39 C37 C40 110.8(9) . .
C38 C37 C40 110.2(9) . .
C39 C37 P4 109.1(7) . .
C38 C37 P4 108.5(7) . .
C40 C37 P4 109.5(6) . .
C42 C41 C44 112.7(10) . .
C42 C41 C43 109.0(8) . .
C44 C41 C43 107.6(9) . .
C42 C41 P3 110.5(7) . .
C44 C41 P3 107.7(7) . .
C43 C41 P3 109.2(7) . .
C50 C45 C46 118.3(8) . .
C50 C45 Sn1 128.0(7) . .
C46 C45 Sn1 113.6(6) . .
C47 C46 C45 119.9(8) . .
C46 C47 C48 118.1(10) . .
C49 C48 C47 118.6(10) . .
C48 C49 C50 123.3(9) . .
C45 C50 C49 121.2(8) . .
C45 C50 N7 117.3(8) . .
C49 C50 N7 121.2(7) . .
C52 C51 C56 121.1(9) . .
C52 C51 N8 116.1(8) . .
C56 C51 N8 122.9(8) . .
C51 C52 C53 119.5(9) . .
C54 C53 C52 118.9(9) . .
C53 C54 C55 121.9(10) . .
C56 C55 C54 120.3(9) . .
C55 C56 C51 118.4(8) . .
C62 C57 C58 117.4(9) . .
C62 C57 Sn2 122.4(7) . .
C58 C57 Sn2 119.7(7) . .
C59 C58 C57 119.0(11) . .
C60 C59 C58 122.1(12) . .
C61 C60 C59 121.1(11) . .
C60 C61 C62 120.6(11) . .
C57 C62 C61 119.3(10) . .
C57 C62 N12 117.3(9) . .
C61 C62 N12 123.1(10) . .
N11 C63 C64 119.9(13) . .
N11 C63 C68 123.8(11) . .
C64 C63 C68 116.3(13) . .
C63 C64 C65 124.1(14) . .
C66 C65 C64 121.0(13) . .
C65 C66 C67 117.1(13) . .
C68 C67 C66 120.4(14) . .
C67 C68 C63 120.9(13) . .
C70 C69 C74 117.8(7) . .
C70 C69 Sn3 118.7(6) . .
C74 C69 Sn3 123.5(6) . .
C69 C70 C71 123.0(9) . .
C72 C71 C70 119.2(9) . .
C71 C72 C73 119.1(8) . .
C74 C73 C72 120.5(10) . .
C73 C74 N9 123.0(9) . .
C73 C74 C69 120.4(9) . .
N9 C74 C69 116.6(7) . .
C76 C75 C79 123.2(13) . .
C76 C75 N10 124.3(10) . .
C79 C75 N10 112.5(11) . .
C75 C76 C77 118.4(13) . .
C103 C77 C76 120.0(15) . .
C103 C78 C79 119.0(13) . .
C75 C79 C78 115.2(13) . .
C81 C80 C83 109.3(8) . .
C81 C80 C82 108.8(8) . .
C83 C80 C82 109.8(8) . .
C81 C80 P2 110.5(6) . .
C83 C80 P2 108.3(6) . .
C82 C80 P2 110.2(7) . .
C87 C84 C86 111.0(7) . .
C87 C84 C85 109.1(7) . .
C86 C84 C85 110.1(8) . .
C87 C84 P1 108.8(6) . .
C86 C84 P1 108.8(6) . .
C85 C84 P1 109.0(6) . .
C89 C88 O21 110.4(9) . .
C88 C89 C90 104.3(9) . .
C91 C90 C89 103.7(11) . .
C90 C91 O21 109.5(15) . .
C93 C92 O22 106.9(15) . .
C94 C93 C92 106(2) . .
C93 C94 C102 116(2) . .
O22 C102 C94 104.1(15) . .
C78 C103 C77 124.2(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O7 2.066(5) .
Sn1 O10 2.071(5) .
Sn1 O3 2.077(5) .
Sn1 O5 2.106(5) .
Sn1 C45 2.143(9) .
Sn1 O9 2.158(5) .
Sn2 O2 2.066(5) 2_666
Sn2 O9 2.088(5) .
Sn2 O8 2.094(5) .
Sn2 O7 2.106(5) .
Sn2 C57 2.129(8) .
Sn2 O6 2.134(5) .
Sn3 O1 2.035(5) .
Sn3 O7 2.039(5) .
Sn3 O10 2.078(5) 2_666
Sn3 O4 2.097(5) .
Sn3 O8 2.145(6) .
Sn3 C69 2.164(7) .
Sn4 O13 2.048(7) .
Sn4 O17 2.070(5) .
Sn4 O20 2.084(6) 2_677
Sn4 O14 2.093(6) .
Sn4 O18 2.128(6) .
Sn4 C1 2.154(9) .
Sn5 O12 2.063(6) 2_677
Sn5 O17 2.075(6) .
Sn5 O18 2.110(6) .
Sn5 O19 2.115(6) .
Sn5 O16 2.129(5) .
Sn5 C13 2.145(10) .
Sn5 Sn6 3.2751(11) .
Sn6 O11 2.033(7) .
Sn6 O17 2.048(5) .
Sn6 O20 2.088(5) .
Sn6 O15 2.096(5) .
Sn6 C25 2.126(10) .
Sn6 O19 2.127(6) .
P1 O4 1.524(6) .
P1 O5 1.531(6) .
P1 O6 1.561(5) .
P1 C84 1.800(8) .
P2 O3 1.513(5) .
P2 O1 1.517(6) .
P2 O2 1.527(5) .
P2 C80 1.821(9) .
P3 O13 1.517(7) .
P3 O12 1.539(7) .
P3 O11 1.540(7) .
P3 C41 1.776(9) .
P4 O16 1.529(6) .
P4 O14 1.538(6) .
P4 O15 1.551(6) .
P4 C37 1.799(9) .
O2 Sn2 2.066(5) 2_666
O10 Sn3 2.078(5) 2_666
O12 Sn5 2.063(6) 2_677
O20 Sn4 2.084(6) 2_677
O21 C91 1.46(2) .
O21 C88 1.467(14) .
O22 C102 1.39(2) .
O22 C92 1.52(2) .
N1 N2 1.268(10) .
N1 C6 1.392(12) .
N2 C7 1.455(14) .
N3 N4 1.240(11) .
N3 C19 1.400(15) .
N4 C18 1.452(12) .
N5 N6 1.258(12) .
N5 C30 1.509(14) .
N6 C31 1.386(17) .
N7 N8 1.220(9) .
N7 C50 1.450(10) .
N8 C51 1.467(11) .
N9 N10 1.242(10) .
N9 C74 1.400(11) .
N10 C75 1.455(13) .
N11 N12 1.267(11) .
N11 C63 1.308(15) .
N12 C62 1.443(14) .
C1 C6 1.378(14) .
C1 C2 1.384(14) .
C2 C3 1.394(13) .
C3 C4 1.376(15) .
C4 C5 1.423(14) .
C5 C6 1.435(13) .
C7 C8 1.356(16) .
C7 C12 1.362(16) .
C8 C9 1.37(2) .
C9 C10 1.28(2) .
C10 C11 1.372(17) .
C11 C12 1.340(15) .
C13 C18 1.353(13) .
C13 C14 1.403(12) .
C14 C15 1.392(15) .
C15 C16 1.341(15) .
C16 C17 1.387(14) .
C17 C18 1.389(14) .
C19 C20 1.292(18) .
C19 C24 1.374(17) .
C20 C21 1.395(16) .
C21 C22 1.35(2) .
C22 C23 1.38(2) .
C23 C24 1.49(2) .
C25 C30 1.379(14) .
C25 C26 1.402(14) .
C26 C27 1.387(15) .
C27 C28 1.39(2) .
C28 C29 1.372(19) .
C29 C30 1.356(15) .
C31 C32 1.379(19) .
C31 C36 1.419(16) .
C32 C33 1.389(18) .
C33 C34 1.337(18) .
C34 C35 1.424(16) .
C35 C36 1.484(15) .
C37 C39 1.507(14) .
C37 C38 1.560(14) .
C37 C40 1.574(14) .
C41 C42 1.496(15) .
C41 C44 1.523(15) .
C41 C43 1.532(14) .
C45 C50 1.325(11) .
C45 C46 1.446(13) .
C46 C47 1.384(13) .
C47 C48 1.456(13) .
C48 C49 1.297(13) .
C49 C50 1.394(12) .
C51 C52 1.358(11) .
C51 C56 1.386(13) .
C52 C53 1.378(12) .
C53 C54 1.334(13) .
C54 C55 1.369(12) .
C55 C56 1.340(13) .
C57 C62 1.387(12) .
C57 C58 1.407(12) .
C58 C59 1.375(14) .
C59 C60 1.337(16) .
C60 C61 1.292(14) .
C61 C62 1.427(14) .
C63 C64 1.328(15) .
C63 C68 1.464(16) .
C64 C65 1.403(17) .
C65 C66 1.398(17) .
C66 C67 1.424(18) .
C67 C68 1.397(18) .
C69 C70 1.348(11) .
C69 C74 1.401(12) .
C70 C71 1.378(11) .
C71 C72 1.372(13) .
C72 C73 1.392(14) .
C73 C74 1.368(11) .
C75 C76 1.357(15) .
C75 C79 1.369(15) .
C76 C77 1.370(15) .
C77 C103 1.34(2) .
C78 C103 1.285(19) .
C78 C79 1.477(17) .
C80 C81 1.489(13) .
C80 C83 1.529(12) .
C80 C82 1.539(12) .
C84 C87 1.538(11) .
C84 C86 1.539(11) .
C84 C85 1.568(11) .
C88 C89 1.395(14) .
C89 C90 1.590(15) .
C90 C91 1.380(19) .
C92 C93 1.37(3) .
C93 C94 1.27(3) .
C94 C102 1.41(2) .
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
_platon_squeeze_void_content
1 0.000 0.000 0.500 1117 321 ' '
