#------------------------------------------------------------------------------
#$Date: 2017-01-14 13:36:04 +0200 (Sat, 14 Jan 2017) $
#$Revision: 190518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/94/7119482.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_7119482
loop_
_publ_author_name
Panpan
Yu
Qipeng
Li
Yue
Hu
Nannan
Liu
Lijie
Zhang
Kongzhao
Su
Jinjie
Qian
Shaoming
Huang
Maochun
Hong
_publ_section_title
;
 Cuboctahedron-based indium-organic frameworks for gas sorption and
 selective cation exchange
;
_journal_name_full               Chem.Commun.
_journal_page_first              7978
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C72 H40 In2 O16'
_chemical_formula_weight         1390.68
_chemical_name_systematic        InOF-9
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   44.874(4)
_cell_length_b                   44.874(4)
_cell_length_c                   42.074(5)
_cell_measurement_reflns_used    544
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0065
_cell_volume                     73373(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            190489
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             12564
_exptl_crystal_preparation       'Gas sorption '
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         36908
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1217P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                18757
_reflns_number_total             36908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03497g2.cif
_cod_data_source_block           InOF-9
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7119482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
In1 In 0.810699(7) 0.050618(8) 0.460002(8) 0.07308(12) Uani 1 1 d . . .
In2 In 0.849742(8) 0.276686(8) 0.136279(8) 0.07423(12) Uani 1 1 d . . .
O8 O 0.80039(9) 0.06182(9) 0.50895(8) 0.1029(10) Uani 1 1 d . . .
C37 C 0.77441(14) 0.02119(13) 0.55197(12) 0.0995(6) Uani 1 1 d . . .
C25 C 0.84269(14) 0.11122(15) 0.43044(15) 0.1088(8) Uani 1 1 d . . .
O16 O 0.80267(9) 0.27347(10) 0.15900(9) 0.1108(7) Uani 1 1 d . . .
C55 C 0.96598(11) -0.02632(11) 0.45743(12) 0.0888(13) Uani 1 1 d . . .
H55 H 0.9427 -0.0444 0.4577 0.107 Uiso 1 1 calc R . .
C29 C 0.72544(14) 0.01115(13) 0.66410(12) 0.0987(15) Uani 1 1 d . . .
H29 H 0.7219 0.0276 0.6532 0.118 Uiso 1 1 calc R . .
O2 O 0.83454(9) 0.10837(9) 0.45918(9) 0.1088(8) Uani 1 1 d . . .
C2 C 0.89869(13) 0.24837(12) 0.34013(11) 0.0953(15) Uani 1 1 d . . .
H2 H 0.8816 0.2285 0.3294 0.114 Uiso 1 1 calc R . .
C57 C 0.94487(12) 0.01562(12) 0.45858(13) 0.0919(14) Uani 1 1 d . . .
C56 C 0.97274(11) 0.00759(11) 0.45719(12) 0.0861(12) Uani 1 1 d . . .
C30 C 0.71390(14) 0.00229(12) 0.69535(12) 0.0918(14) Uani 1 1 d . . .
O7 O 0.78374(9) 0.00841(9) 0.49857(8) 0.1001(10) Uani 1 1 d . . .
C10 C 0.86073(14) 0.14571(13) 0.41547(12) 0.0990(6) Uani 1 1 d . . .
O4 O 0.88058(9) 0.31074(11) 0.18171(9) 0.1127(11) Uani 1 1 d . . .
C1 C 0.90793(13) 0.24509(11) 0.37078(11) 0.0923(14) Uani 1 1 d . . .
C61 C 0.92086(12) 0.04987(12) 0.47860(12) 0.0952(14) Uani 1 1 d . . .
H61 H 0.9232 0.0684 0.4914 0.114 Uiso 1 1 calc R . .
C13 C 0.90331(13) 0.28261(12) 0.29183(11) 0.0925(14) Uani 1 1 d U . .
C3 C 0.91368(12) 0.27973(12) 0.32472(10) 0.0868(13) Uani 1 1 d . . .
O1 O 0.83686(9) 0.08512(9) 0.41539(9) 0.1088(8) Uani 1 1 d . . .
C36 C 0.76157(14) -0.01185(13) 0.56289(12) 0.0995(6) Uani 1 1 d . . .
H36 H 0.7598 -0.0293 0.5489 0.119 Uiso 1 1 calc R . .
C7 C 0.89140(14) 0.21096(12) 0.38614(12) 0.0990(6) Uani 1 1 d U . .
C46 C 0.74288(15) -0.06211(13) 0.71332(12) 0.1018(16) Uani 1 1 d . . .
C52 C 0.78677(12) 0.03102(16) 0.51759(12) 0.0881(13) Uani 1 1 d . . .
O13 O 0.83648(8) 0.02137(9) 0.44531(9) 0.1074(7) Uani 1 1 d . . .
C34 C 0.75402(14) 0.00564(13) 0.61464(12) 0.0995(6) Uani 1 1 d . . .
C4 C 0.93811(13) 0.30904(12) 0.34070(12) 0.0996(15) Uani 1 1 d U . .
H4 H 0.9480 0.3307 0.3303 0.120 Uiso 1 1 calc R . .
C26 C 0.87411(15) 0.28380(17) 0.19527(13) 0.0968(15) Uani 1 1 d . . .
C38 C 0.77635(14) 0.04581(14) 0.57199(12) 0.0995(6) Uani 1 1 d . . .
H38 H 0.7844 0.0685 0.5642 0.119 Uiso 1 1 calc R . .
C39 C 0.76657(14) 0.03832(14) 0.60407(12) 0.0995(6) Uani 1 1 d . . .
H39 H 0.7687 0.0559 0.6181 0.119 Uiso 1 1 calc R . .
C35 C 0.75119(14) -0.01985(13) 0.59440(11) 0.0995(6) Uani 1 1 d . . .
H35 H 0.7422 -0.0427 0.6019 0.119 Uiso 1 1 calc R . .
C59 C 0.88777(12) 0.00297(13) 0.44283(15) 0.1105(18) Uani 1 1 d . . .
H59 H 0.8674 -0.0106 0.4309 0.133 Uiso 1 1 calc R . .
C40 C 0.69474(15) 0.01714(13) 0.71155(11) 0.0926(14) Uani 1 1 d . . .
C60 C 0.89034(11) 0.02937(13) 0.46173(13) 0.0939(14) Uani 1 1 d . . .
C33 C 0.74831(13) -0.02752(12) 0.66518(12) 0.0937(14) Uani 1 1 d . . .
H33 H 0.7607 -0.0369 0.6551 0.112 Uiso 1 1 calc R . .
C62 C 0.94800(12) 0.04266(12) 0.47633(13) 0.0972(15) Uani 1 1 d . . .
H62 H 0.9689 0.0568 0.4874 0.117 Uiso 1 1 calc R . .
C6 C 0.93347(13) 0.27504(12) 0.38713(11) 0.0971(15) Uani 1 1 d . . .
H6 H 0.9402 0.2731 0.4081 0.116 Uiso 1 1 calc R . .
C11 C 0.86755(13) 0.14859(12) 0.38371(12) 0.0990(6) Uani 1 1 d . . .
H11 H 0.8621 0.1287 0.3714 0.119 Uiso 1 1 calc R . .
C28 C 0.74218(13) -0.00391(12) 0.64861(11) 0.0870(13) Uani 1 1 d . . .
C12 C 0.88286(13) 0.18160(12) 0.36907(12) 0.0990(6) Uani 1 1 d U . .
H12 H 0.8873 0.1834 0.3469 0.119 Uiso 1 1 calc R . .
C63 C 0.86271(13) 0.03799(15) 0.46263(15) 0.1074(7) Uani 1 1 d . . .
O3 O 0.85682(12) 0.25554(11) 0.18097(9) 0.1216(13) Uani 1 1 d . . .
C14 C 0.89317(17) 0.25476(14) 0.27156(13) 0.129(2) Uani 1 1 d . . .
H14 H 0.8928 0.2347 0.2792 0.155 Uiso 1 1 calc R . .
C19 C 0.9740(2) 0.3371(2) 0.3878(2) 0.1793(14) Uani 1 1 d U . .
C16 C 0.88485(14) 0.28426(13) 0.22799(11) 0.0918(13) Uani 1 1 d U . .
C45 C 0.66778(15) -0.00221(13) 0.73198(12) 0.1040(16) Uani 1 1 d . . .
H45 H 0.6611 -0.0256 0.7356 0.125 Uiso 1 1 calc R . .
C8 C 0.88451(13) 0.20677(12) 0.41909(12) 0.0990(6) Uani 1 1 d . . .
H8 H 0.8901 0.2263 0.4320 0.119 Uiso 1 1 calc R . .
C31 C 0.71934(14) -0.02192(13) 0.71101(13) 0.0997(15) Uani 1 1 d . . .
H31 H 0.7113 -0.0283 0.7322 0.120 Uiso 1 1 calc R . .
C32 C 0.73658(14) -0.03727(13) 0.69590(12) 0.0952(14) Uani 1 1 d . . .
C51 C 0.75897(17) -0.07762(16) 0.70153(13) 0.122(2) Uani 1 1 d . . .
H51 H 0.7684 -0.0721 0.6807 0.146 Uiso 1 1 calc R . .
C5 C 0.94859(13) 0.30723(11) 0.37201(10) 0.0889(13) Uani 1 1 d U . .
C9 C 0.86950(13) 0.17408(12) 0.43280(12) 0.0990(6) Uani 1 1 d . . .
H9 H 0.8654 0.1718 0.4551 0.119 Uiso 1 1 calc R . .
O14 O 0.86444(8) 0.06126(9) 0.47906(9) 0.1074(7) Uani 1 1 d . . .
C58 C 0.91451(11) -0.00401(13) 0.44108(14) 0.1031(16) Uani 1 1 d . . .
H58 H 0.9123 -0.0222 0.4279 0.124 Uiso 1 1 calc R . .
C18 C 0.90729(15) 0.31196(13) 0.27860(12) 0.1097(17) Uani 1 1 d U . .
H18 H 0.9162 0.3323 0.2910 0.132 Uiso 1 1 calc R . .
C17 C 0.89827(15) 0.31264(15) 0.24642(13) 0.1145(18) Uani 1 1 d . . .
H17 H 0.9018 0.3336 0.2376 0.137 Uiso 1 1 calc R . .
C47 C 0.7316(2) -0.0707(2) 0.74518(17) 0.174(4) Uani 1 1 d . . .
H47 H 0.7210 -0.0595 0.7553 0.209 Uiso 1 1 calc R . .
C41 C 0.70502(18) 0.05188(16) 0.70727(16) 0.133(2) Uani 1 1 d . . .
H41 H 0.7240 0.0660 0.6939 0.159 Uiso 1 1 calc R . .
C15 C 0.8836(2) 0.25568(17) 0.24048(15) 0.147(3) Uani 1 1 d U . .
H15 H 0.8759 0.2358 0.2275 0.177 Uiso 1 1 calc R . .
C49 C 0.75053(15) -0.11147(13) 0.74775(13) 0.0992(15) Uani 1 1 d U . .
C43 C 0.66084(15) 0.04584(14) 0.74340(12) 0.0954(14) Uani 1 1 d . . .
C44 C 0.65027(16) 0.01166(14) 0.74728(13) 0.1077(17) Uani 1 1 d . . .
H44 H 0.6310 -0.0024 0.7604 0.129 Uiso 1 1 calc R . .
C42 C 0.68683(17) 0.06587(15) 0.72304(15) 0.1187(19) Uani 1 1 d . . .
H42 H 0.6928 0.0891 0.7194 0.142 Uiso 1 1 calc R . .
C50 C 0.76220(18) -0.10239(17) 0.71964(14) 0.123(2) Uani 1 1 d . . .
H50 H 0.7738 -0.1130 0.7102 0.148 Uiso 1 1 calc R . .
O15 O 0.83396(9) 0.31742(9) 0.12690(9) 0.1108(7) Uani 1 1 d . . .
O10 O 0.61817(10) 0.04360(9) 0.77953(8) 0.1066(7) Uani 1 1 d . . .
C53 C 0.64357(16) 0.06129(16) 0.76239(14) 0.1066(7) Uani 1 1 d . . .
C54 C 0.75394(15) -0.13862(14) 0.76656(16) 0.1052(16) Uani 1 1 d . . .
C70 C 0.75017(16) 0.28835(17) 0.16320(17) 0.136(2) Uani 1 1 d . . .
H70 H 0.7494 0.2705 0.1760 0.164 Uiso 1 1 calc R . .
C69 C 0.77973(14) 0.30917(15) 0.14412(18) 0.123(2) Uani 1 1 d . . .
C72 C 0.80797(15) 0.30068(16) 0.14419(15) 0.1108(7) Uani 1 1 d . . .
C68 C 0.78197(15) 0.33612(16) 0.1275(2) 0.147(3) Uani 1 1 d . . .
H68 H 0.8020 0.3504 0.1154 0.177 Uiso 1 1 calc R . .
C71 C 0.72233(17) 0.29418(19) 0.16314(19) 0.153(3) Uani 1 1 d . . .
H71 H 0.7021 0.2796 0.1749 0.184 Uiso 1 1 calc R . .
C66 C 0.72458(15) 0.32150(17) 0.1456(2) 0.162(3) Uani 1 1 d . . .
O9 O 0.65409(10) 0.09285(9) 0.75900(8) 0.1066(7) Uani 1 1 d . . .
O12 O 0.76947(11) -0.15227(10) 0.75516(9) 0.1188(12) Uani 1 1 d . . .
O11 O 0.74113(11) -0.14563(10) 0.79416(10) 0.1205(13) Uani 1 1 d . . .
C22 C 1.0237(2) 0.3969(2) 0.4216(2) 0.1793(14) Uani 1 1 d U . .
C64 C 0.66140(14) 0.29991(15) 0.1461(2) 0.174(4) Uani 1 1 d . . .
H64 H 0.6577 0.2771 0.1465 0.209 Uiso 1 1 calc R . .
C65 C 0.69470(15) 0.32769(15) 0.1458(2) 0.149(3) Uani 1 1 d . . .
C67 C 0.75461(16) 0.34272(16) 0.1283(2) 0.153(3) Uani 1 1 d . . .
H67 H 0.7564 0.3619 0.1170 0.184 Uiso 1 1 calc R . .
C23 C 1.0276(2) 0.3725(2) 0.4155(2) 0.1793(14) Uani 1 1 d U . .
H23 H 1.0479 0.3732 0.4228 0.215 Uiso 1 1 calc R . .
C24 C 1.0021(2) 0.3414(2) 0.3971(2) 0.1793(14) Uani 1 1 d . . .
H24 H 1.0079 0.3242 0.3923 0.215 Uiso 1 1 calc R . .
C21 C 0.9943(2) 0.3928(2) 0.4097(2) 0.1793(14) Uani 1 1 d U . .
H21 H 0.9899 0.4114 0.4112 0.215 Uiso 1 1 calc R . .
C48 C 0.7356(2) -0.0948(2) 0.7620(2) 0.185(4) Uani 1 1 d U . .
H48 H 0.7280 -0.0998 0.7835 0.222 Uiso 1 1 calc R . .
C20 C 0.9691(2) 0.3613(2) 0.3948(2) 0.1793(14) Uani 1 1 d U . .
H20 H 0.9473 0.3589 0.3900 0.215 Uiso 1 1 calc R . .
C27 C 1.04833(19) 0.42782(17) 0.43909(18) 0.1357(10) Uani 1 1 d . . .
O6 O 1.07823(11) 0.43573(10) 0.44178(11) 0.1357(10) Uani 1 1 d . . .
O5 O 1.03842(11) 0.44559(10) 0.45059(11) 0.1357(10) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
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
O8 In1 O13 128.20(13) . .
O8 In1 O9 126.82(13) . 9_654
O13 In1 O9 78.71(13) . 9_654
O8 In1 O2 77.71(13) . .
O13 In1 O2 125.80(13) . .
O9 In1 O2 127.28(13) 9_654 .
O8 In1 O7 56.94(12) . .
O13 In1 O7 85.73(13) . .
O9 In1 O7 86.58(13) 9_654 .
O2 In1 O7 134.59(14) . .
O8 In1 O1 133.28(13) . .
O13 In1 O1 86.03(13) . .
O9 In1 O1 85.88(13) 9_654 .
O2 In1 O1 55.60(14) . .
O7 In1 O1 169.77(14) . .
O8 In1 O14 86.93(14) . .
O13 In1 O14 55.42(13) . .
O9 In1 O14 134.12(14) 9_654 .
O2 In1 O14 85.58(13) . .
O7 In1 O14 89.45(13) . .
O1 In1 O14 90.85(13) . .
O8 In1 O10 85.65(13) . 9_654
O13 In1 O10 134.60(13) . 9_654
O9 In1 O10 55.91(13) 9_654 9_654
O2 In1 O10 86.22(13) . 9_654
O7 In1 O10 92.17(13) . 9_654
O1 In1 O10 89.31(12) . 9_654
O14 In1 O10 169.94(14) . 9_654
O8 In1 C52 28.54(15) . .
O13 In1 C52 107.80(15) . .
O9 In1 C52 108.01(16) 9_654 .
O2 In1 C52 106.21(17) . .
O7 In1 C52 28.41(14) . .
O1 In1 C52 161.81(17) . .
O14 In1 C52 87.68(14) . .
O10 In1 C52 89.04(13) 9_654 .
O8 In1 C53 106.48(16) . 9_654
O13 In1 C53 106.80(17) . 9_654
O9 In1 C53 28.10(16) 9_654 9_654
O2 In1 C53 108.36(16) . 9_654
O7 In1 C53 88.31(16) . 9_654
O1 In1 C53 88.28(15) . 9_654
O14 In1 C53 162.20(17) . 9_654
O10 In1 C53 27.85(15) 9_654 9_654
C52 In1 C53 98.55(17) . 9_654
O8 In1 C25 105.58(18) . .
O13 In1 C25 107.35(17) . .
O9 In1 C25 107.01(17) 9_654 .
O2 In1 C25 27.92(16) . .
O7 In1 C25 162.51(18) . .
O1 In1 C25 27.70(16) . .
O14 In1 C25 88.71(15) . .
O10 In1 C25 86.76(15) 9_654 .
C52 In1 C25 134.1(2) . .
C53 In1 C25 98.56(18) 9_654 .
O8 In1 C63 108.23(17) . .
O13 In1 C63 28.14(15) . .
O9 In1 C63 106.84(17) 9_654 .
O2 In1 C63 106.39(16) . .
O7 In1 C63 87.24(15) . .
O1 In1 C63 88.34(16) . .
O14 In1 C63 27.28(14) . .
O10 In1 C63 162.73(17) 9_654 .
C52 In1 C63 98.39(17) . .
C53 In1 C63 134.9(2) 9_654 .
C25 In1 C63 98.87(18) . .
O3 In2 O6 115.53(17) . 8_644
O3 In2 O16 86.73(15) . .
O6 In2 O16 145.96(15) 8_644 .
O3 In2 O11 80.92(15) . 5_544
O6 In2 O11 125.32(17) 8_644 5_544
O16 In2 O11 81.47(15) . 5_544
O3 In2 O15 131.12(14) . .
O6 In2 O15 88.24(15) 8_644 .
O16 In2 O15 58.21(13) . .
O11 In2 O15 120.78(13) 5_544 .
O3 In2 O5 82.16(16) . 8_644
O6 In2 O5 54.05(16) 8_644 8_644
O16 In2 O5 159.78(15) . 8_644
O11 In2 O5 80.14(16) 5_544 8_644
O15 In2 O5 140.27(15) . 8_644
O3 In2 O12 137.17(15) . 5_544
O6 In2 O12 89.77(17) 8_644 5_544
O16 In2 O12 89.84(14) . 5_544
O11 In2 O12 56.38(13) 5_544 5_544
O15 In2 O12 80.23(14) . 5_544
O5 In2 O12 86.95(16) 8_644 5_544
O3 In2 O4 55.50(14) . .
O6 In2 O4 86.68(16) 8_644 .
O16 In2 O4 85.80(13) . .
O11 In2 O4 135.20(15) 5_544 .
O15 In2 O4 86.53(14) . .
O5 In2 O4 101.48(15) 8_644 .
O12 In2 O4 166.39(14) 5_544 .
O3 In2 C72 110.97(18) . .
O6 In2 C72 116.94(19) 8_644 .
O16 In2 C72 29.46(15) . .
O11 In2 C72 101.54(17) 5_544 .
O15 In2 C72 28.78(15) . .
O5 In2 C72 166.88(18) 8_644 .
O12 In2 C72 83.33(17) 5_544 .
O4 In2 C72 86.58(16) . .
O3 In2 C27 99.5(2) . 8_644
O6 In2 C27 27.16(18) 8_644 8_644
O16 In2 C27 172.8(2) . 8_644
O11 In2 C27 103.1(2) 5_544 8_644
O15 In2 C27 114.6(2) . 8_644
O5 In2 C27 26.88(18) 8_644 8_644
O12 In2 C27 88.1(2) 5_544 8_644
O4 In2 C27 94.6(2) . 8_644
C72 In2 C27 143.3(2) . 8_644
O3 In2 C54 109.44(19) . 5_544
O6 In2 C54 108.94(19) 8_644 5_544
O16 In2 C54 84.91(16) . 5_544
O11 In2 C54 28.56(15) 5_544 5_544
O15 In2 C54 100.75(16) . 5_544
O5 In2 C54 82.96(17) 8_644 5_544
O12 In2 C54 27.82(15) 5_544 5_544
O4 In2 C54 162.79(18) . 5_544
C72 In2 C54 92.38(18) . 5_544
C27 In2 C54 96.4(2) 8_644 5_544
O3 In2 C26 27.98(15) . .
O6 In2 C26 101.96(17) 8_644 .
O16 In2 C26 85.88(15) . .
O11 In2 C26 108.41(17) 5_544 .
O15 In2 C26 109.59(16) . .
O5 In2 C26 92.01(17) 8_644 .
O12 In2 C26 164.71(17) 5_544 .
O4 In2 C26 27.52(14) . .
C72 In2 C26 99.69(18) . .
C27 In2 C26 97.8(2) 8_644 .
C54 In2 C26 136.9(2) 5_544 .
C52 O8 In1 93.5(3) . .
C38 C37 C36 119.5(5) . .
C38 C37 C52 119.0(5) . .
C36 C37 C52 121.5(5) . .
O1 C25 O2 119.0(5) . .
O1 C25 C10 121.2(6) . .
O2 C25 C10 119.8(6) . .
O1 C25 In1 61.5(3) . .
O2 C25 In1 57.6(3) . .
C10 C25 In1 177.3(5) . .
C72 O16 In2 90.6(3) . .
C56 C55 C56 122.7(5) . 2_645
C56 C55 H55 118.7 . .
C56 C55 H55 118.7 2_645 .
C28 C29 C30 120.9(4) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C25 O2 In1 94.5(4) . .
C3 C2 C1 121.8(4) . .
C3 C2 H2 119.1 . .
C1 C2 H2 119.1 . .
C62 C57 C58 118.6(4) . .
C62 C57 C56 121.1(4) . .
C58 C57 C56 120.3(4) . .
C55 C56 C55 117.3(5) . 3_765
C55 C56 C57 121.4(4) . .
C55 C56 C57 121.2(4) 3_765 .
C31 C30 C29 118.9(5) . .
C31 C30 C40 119.9(4) . .
C29 C30 C40 121.2(4) . .
C52 O7 In1 89.1(3) . .
C11 C10 C9 119.8(5) . .
C11 C10 C25 119.7(5) . .
C9 C10 C25 120.5(5) . .
C26 O4 In2 88.1(3) . .
C2 C1 C6 119.3(4) . .
C2 C1 C7 119.8(4) . .
C6 C1 C7 121.0(4) . .
C60 C61 C62 119.2(5) . .
C60 C61 H61 120.4 . .
C62 C61 H61 120.4 . .
C18 C13 C14 116.5(5) . .
C18 C13 C3 124.9(4) . .
C14 C13 C3 118.0(5) . .
C2 C3 C4 119.2(4) . .
C2 C3 C13 120.8(4) . .
C4 C3 C13 120.0(4) . .
C25 O1 In1 90.8(4) . .
C37 C36 C35 120.2(5) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C12 C7 C8 116.6(4) . .
C12 C7 C1 121.3(5) . .
C8 C7 C1 122.1(5) . .
C51 C46 C47 115.1(5) . .
C51 C46 C32 124.9(5) . .
C47 C46 C32 120.0(5) . .
O7 C52 O8 120.4(4) . .
O7 C52 C37 119.7(5) . .
O8 C52 C37 119.9(5) . .
O7 C52 In1 62.5(2) . .
O8 C52 In1 57.9(2) . .
C37 C52 In1 177.0(5) . .
C63 O13 In1 95.6(3) . .
C39 C34 C35 120.7(5) . .
C39 C34 C28 120.9(5) . .
C35 C34 C28 118.4(4) . .
C3 C4 C5 121.5(4) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
O4 C26 O3 119.4(5) . .
O4 C26 C16 120.7(6) . .
O3 C26 C16 119.9(5) . .
O4 C26 In2 64.4(3) . .
O3 C26 In2 55.0(3) . .
C16 C26 In2 174.5(5) . .
C37 C38 C39 121.0(5) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C34 C39 C38 119.0(5) . .
C34 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C34 C35 C36 119.6(5) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C60 C59 C58 120.9(5) . .
C60 C59 H59 119.5 . .
C58 C59 H59 119.5 . .
C45 C40 C41 118.6(5) . .
C45 C40 C30 121.6(4) . .
C41 C40 C30 119.8(5) . .
C59 C60 C61 119.2(4) . .
C59 C60 C63 121.3(5) . .
C61 C60 C63 119.3(5) . .
C32 C33 C28 121.0(4) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
C57 C62 C61 121.4(5) . .
C57 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C5 C6 C1 119.7(4) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
C10 C11 C12 119.4(5) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C29 C28 C33 119.2(4) . .
C29 C28 C34 120.1(4) . .
C33 C28 C34 120.6(4) . .
C7 C12 C11 121.9(5) . .
C7 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
O14 C63 O13 118.3(5) . .
O14 C63 C60 122.5(5) . .
O13 C63 C60 119.2(5) . .
O14 C63 In1 62.0(3) . .
O13 C63 In1 56.3(3) . .
C60 C63 In1 175.4(5) . .
C26 O3 In2 97.1(3) . .
C13 C14 C15 121.4(6) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C24 C19 C20 113.4(7) . .
C24 C19 C5 124.9(8) . .
C20 C19 C5 121.7(8) . .
C17 C16 C15 117.2(5) . .
C17 C16 C26 123.1(5) . .
C15 C16 C26 119.6(5) . .
C40 C45 C44 121.6(5) . .
C40 C45 H45 119.2 . .
C44 C45 H45 119.2 . .
C9 C8 C7 120.2(5) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C30 C31 C32 121.2(5) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C33 C32 C31 118.7(4) . .
C33 C32 C46 121.2(4) . .
C31 C32 C46 120.1(5) . .
C46 C51 C50 120.6(5) . .
C46 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C4 C5 C6 118.5(4) . .
C4 C5 C19 121.1(6) . .
C6 C5 C19 120.4(6) . .
C10 C9 C8 122.0(5) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C63 O14 In1 90.7(3) . .
C59 C58 C57 120.5(5) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C13 C18 C17 120.8(5) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C16 C17 C18 121.8(5) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C48 C47 C46 122.3(6) . .
C48 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C40 C41 C42 119.4(5) . .
C40 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C16 C15 C14 121.7(6) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C50 C49 C48 117.9(5) . .
C50 C49 C54 123.2(5) . .
C48 C49 C54 118.8(5) . .
C42 C43 C44 121.1(5) . .
C42 C43 C53 120.0(5) . .
C44 C43 C53 118.9(5) . .
C43 C44 C45 119.5(5) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C43 C42 C41 119.7(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C49 C50 C51 124.3(5) . .
C49 C50 H50 117.8 . .
C51 C50 H50 117.8 . .
C72 O15 In2 89.3(4) . .
C53 O10 In1 89.8(3) . 5_545
O10 C53 O9 119.6(5) . .
O10 C53 C43 122.3(5) . .
O9 C53 C43 118.0(6) . .
O10 C53 In1 62.4(3) . 5_545
O9 C53 In1 57.3(3) . 5_545
C43 C53 In1 175.3(5) . 5_545
O12 C54 O11 122.3(5) . .
O12 C54 C49 120.2(5) . .
O11 C54 C49 117.5(5) . .
O12 C54 In2 63.2(3) . 9_655
O11 C54 In2 59.1(3) . 9_655
C49 C54 In2 175.8(5) . 9_655
C71 C70 C69 120.1(6) . .
C71 C70 H70 119.9 . .
C69 C70 H70 119.9 . .
C68 C69 C70 120.2(5) . .
C68 C69 C72 122.3(6) . .
C70 C69 C72 117.5(6) . .
O15 C72 O16 121.7(5) . .
O15 C72 C69 119.9(6) . .
O16 C72 C69 117.8(5) . .
O15 C72 In2 61.9(3) . .
O16 C72 In2 59.9(3) . .
C69 C72 In2 168.8(4) . .
C69 C68 C67 119.6(6) . .
C69 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
C66 C71 C70 119.2(6) . .
C66 C71 H71 120.4 . .
C70 C71 H71 120.4 . .
C71 C66 C67 119.7(6) . .
C71 C66 C65 118.9(6) . .
C67 C66 C65 121.4(7) . .
C53 O9 In1 94.6(4) . 5_545
C54 O12 In2 89.0(3) . 9_655
C54 O11 In2 92.3(3) . 9_655
C23 C22 C21 111.9(7) . .
C23 C22 C27 125.2(8) . .
C21 C22 C27 122.9(8) . .
C65 C64 C65 120.4(6) . 3_665
C65 C64 H64 119.8 . .
C65 C64 H64 119.8 3_665 .
C64 C65 C64 119.6(6) . 2_655
C64 C65 C66 119.7(5) . .
C64 C65 C66 120.7(6) 2_655 .
C68 C67 C66 121.0(6) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C22 C23 C24 124.0(8) . .
C22 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C19 C24 C23 123.4(8) . .
C19 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
C22 C21 C20 122.4(8) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C47 C48 C49 119.5(7) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C19 C20 C21 124.3(8) . .
C19 C20 H20 117.8 . .
C21 C20 H20 117.8 . .
O5 C27 O6 119.7(6) . .
O5 C27 C22 118.6(7) . .
O6 C27 C22 121.6(7) . .
O5 C27 In2 62.4(3) . 6_665
O6 C27 In2 57.4(3) . 6_665
C22 C27 In2 178.8(7) . 6_665
C27 O6 In2 95.5(4) . 6_665
C27 O5 In2 90.8(4) . 6_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O8 2.223(3) .
In1 O13 2.228(3) .
In1 O9 2.246(3) 9_654
In1 O2 2.256(3) .
In1 O7 2.322(3) .
In1 O1 2.341(3) .
In1 O14 2.353(3) .
In1 O10 2.357(3) 9_654
In1 C52 2.618(5) .
In1 C53 2.661(5) 9_654
In1 C25 2.665(6) .
In1 C63 2.665(5) .
In2 O3 2.200(4) .
In2 O6 2.231(4) 8_644
In2 O16 2.256(3) .
In2 O11 2.268(4) 5_544
In2 O15 2.301(4) .
In2 O5 2.337(4) 8_644
In2 O12 2.357(4) 5_544
In2 O4 2.406(4) .
In2 C72 2.608(6) .
In2 C27 2.637(6) 8_644
In2 C54 2.640(5) 5_544
In2 C26 2.666(5) .
O8 C52 1.253(6) .
C37 C38 1.357(7) .
C37 C36 1.373(6) .
C37 C52 1.533(6) .
C25 O1 1.239(7) .
C25 O2 1.251(7) .
C25 C10 1.482(7) .
O16 C72 1.283(7) .
C55 C56 1.395(6) .
C55 C56 1.417(6) 2_645
C55 H55 0.9500 .
C29 C28 1.398(6) .
C29 C30 1.396(6) .
C29 H29 0.9500 .
C2 C3 1.381(6) .
C2 C1 1.385(6) .
C2 H2 0.9500 .
C57 C62 1.371(6) .
C57 C58 1.405(6) .
C57 C56 1.466(6) .
C56 C55 1.417(6) 3_765
C30 C31 1.392(6) .
C30 C40 1.490(6) .
O7 C52 1.245(6) .
C10 C11 1.363(6) .
C10 C9 1.344(7) .
O4 C26 1.233(6) .
C1 C6 1.433(6) .
C1 C7 1.476(6) .
C61 C60 1.402(6) .
C61 C62 1.411(6) .
C61 H61 0.9500 .
C13 C18 1.357(7) .
C13 C14 1.389(7) .
C13 C3 1.486(6) .
C3 C4 1.393(6) .
C36 C35 1.392(6) .
C36 H36 0.9500 .
C7 C12 1.376(7) .
C7 C8 1.413(6) .
C46 C51 1.325(6) .
C46 C47 1.416(8) .
C46 C32 1.475(6) .
O13 C63 1.263(6) .
C34 C39 1.356(6) .
C34 C35 1.380(7) .
C34 C28 1.511(6) .
C4 C5 1.414(6) .
C4 H4 0.9500 .
C26 O3 1.261(6) .
C26 C16 1.455(7) .
C38 C39 1.407(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C35 H35 0.9500 .
C59 C60 1.383(7) .
C59 C58 1.386(6) .
C59 H59 0.9500 .
C40 C45 1.380(7) .
C40 C41 1.399(7) .
C60 C63 1.472(6) .
C33 C32 1.381(6) .
C33 C28 1.406(6) .
C33 H33 0.9500 .
C62 H62 0.9500 .
C6 C5 1.404(6) .
C6 H6 0.9500 .
C11 C12 1.424(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C63 O14 1.222(6) .
C14 C15 1.384(7) .
C14 H14 0.9500 .
C19 C24 1.239(10) .
C19 C20 1.248(10) .
C19 C5 1.417(8) .
C16 C17 1.349(7) .
C16 C15 1.361(8) .
C45 C44 1.381(7) .
C45 H45 0.9500 .
C8 C9 1.397(6) .
C8 H8 0.9500 .
C31 C32 1.418(7) .
C31 H31 0.9500 .
C51 C50 1.413(7) .
C51 H51 0.9500 .
C9 H9 0.9500 .
C58 H58 0.9500 .
C18 C17 1.418(7) .
C18 H18 0.9500 .
C17 H17 0.9500 .
C47 C48 1.376(8) .
C47 H47 0.9500 .
C41 C42 1.418(7) .
C41 H41 0.9500 .
C15 H15 0.9500 .
C49 C50 1.275(7) .
C49 C48 1.368(8) .
C49 C54 1.524(7) .
C43 C42 1.361(7) .
C43 C44 1.370(7) .
C43 C53 1.502(7) .
C44 H44 0.9500 .
C42 H42 0.9500 .
C50 H50 0.9500 .
O15 C72 1.256(6) .
O10 C53 1.243(7) .
O10 In1 2.357(3) 5_545
C53 O9 1.257(6) .
C53 In1 2.661(5) 5_545
C54 O12 1.232(6) .
C54 O11 1.263(6) .
C54 In2 2.640(5) 9_655
C70 C71 1.399(8) .
C70 C69 1.428(8) .
C70 H70 0.9500 .
C69 C68 1.356(8) .
C69 C72 1.494(7) .
C68 C67 1.400(8) .
C68 H68 0.9500 .
C71 C66 1.390(9) .
C71 H71 0.9500 .
C66 C67 1.403(9) .
C66 C65 1.499(8) .
O9 In1 2.246(3) 5_545
O12 In2 2.357(4) 9_655
O11 In2 2.268(4) 9_655
C22 C23 1.218(10) .
C22 C21 1.332(10) .
C22 C27 1.469(9) .
C64 C65 1.387(7) .
C64 C65 1.412(7) 3_665
C64 H64 0.9500 .
C65 C64 1.412(7) 2_655
C67 H67 0.9500 .
C23 C24 1.502(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C21 C20 1.440(8) .
C21 H21 0.9500 .
C48 H48 0.9500 .
C20 H20 0.9500 .
C27 O5 1.193(8) .
C27 O6 1.210(7) .
C27 In2 2.637(6) 6_665
O6 In2 2.231(4) 6_665
O5 In2 2.336(4) 6_665
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 -0.007 -0.005 -0.001 54151 10232 ' '
