#------------------------------------------------------------------------------
#$Date: 2017-03-04 03:39:50 +0200 (Sat, 04 Mar 2017) $
#$Revision: 192897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/53/4345347.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_4345347
loop_
_publ_author_name
'Guo, Zhen-Ji'
'Yu, Jiamei'
'Zhang, Yong-Zheng'
'Zhang, Jian'
'Chen, Ya'
'Wu, Yufeng'
'Xie, Lin-Hua'
'Li, Jian-Rong'
_publ_section_title
;
 Water-Stable In(III)-Based Metal-Organic Frameworks with Rod-Shaped
 Secondary Building Units: Single-Crystal to Single-Crystal Transformation
 and Selective Sorption of C2H2 over CO2 and CH4.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2188
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.inorgchem.6b02840
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C39 H39 In3 O15'
_chemical_formula_weight         1092.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.368(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0980(14)
_cell_length_b                   24.0070(14)
_cell_length_c                   18.8210(16)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    353(2)
_cell_measurement_theta_max      72.5120
_cell_measurement_theta_min      4.4060
_cell_volume                     6545.3(10)
_computing_cell_refinement
; 
'Wed Aug 03 06:59:57 2016' 
;
_computing_data_collection
; 
'Wed Aug 03 06:59:57 2016' 
;
_computing_data_reduction
; 
'Wed Aug 03 06:59:57 2016' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      353(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35139
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.257
_diffrn_reflns_theta_min         3.563
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Aug 03 06:59:57 2016' 
;
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description
; 
'Wed Aug 03 06:59:57 2016' 
;
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12865
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1059P)²+28.5116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2854
_refine_ls_wR_factor_ref         0.3409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5198
_reflns_number_total             12865
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02840_si_002.cif
_cod_data_source_block           BUT_70A_transformed_from_BUT_70B
_cod_database_code               4345347
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.287
_shelx_estimated_absorpt_t_max   0.374
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.0000 0.5000 0.5000 0.0850(5) Uani 1 2 d S U P . .
In2 In 0.11312(10) 0.45690(6) 0.68664(7) 0.0968(4) Uani 1 1 d . U . . .
In3 In 0.32101(10) 0.46959(5) 0.83535(7) 0.0887(4) Uani 1 1 d . U . . .
In4 In 0.5000 0.5000 1.0000 0.0887(5) Uani 1 2 d S U P . .
O3 O 0.4175(8) 0.4409(5) 0.9304(7) 0.096(3) Uani 1 1 d . U . . .
O2 O 0.2250(8) 0.5050(4) 0.7432(6) 0.091(3) Uani 1 1 d . U . . .
O1 O 0.1218(8) 0.4840(5) 0.5833(6) 0.093(3) Uani 1 1 d . U . . .
O11 O 0.2925(8) 0.5418(6) 0.8951(6) 0.102(4) Uani 1 1 d . U . . .
O12 O 0.3816(10) 0.5447(6) 1.0102(7) 0.106(4) Uani 1 1 d . U . . .
O16 O -0.0071(13) 0.9045(8) 0.8646(10) 0.162(7) Uani 1 1 d . U . . .
O15 O 0.0508(10) 0.9183(6) 0.9840(7) 0.120(5) Uani 1 1 d . U . . .
O14 O -0.2153(11) 0.5735(6) 1.1246(8) 0.116(4) Uani 1 1 d . U . . .
O13 O -0.0912(11) 0.5720(9) 1.2156(9) 0.149(7) Uani 1 1 d . U . . .
O6 O -0.0632(10) 0.5383(7) 0.5771(7) 0.114(4) Uani 1 1 d . U . . .
O5 O 0.0182(10) 0.5228(8) 0.6912(7) 0.128(5) Uani 1 1 d . U . . .
O9 O -0.4937(10) 0.5487(6) 0.9069(7) 0.104(4) Uani 1 1 d . U . . .
O10 O -0.5681(10) 0.5081(6) 0.7999(7) 0.107(4) Uani 1 1 d . U . . .
O8 O -0.3294(10) 0.8919(6) 0.7227(8) 0.114(4) Uani 1 1 d . U . . .
O7 O -0.2005(13) 0.8863(6) 0.8106(9) 0.143(6) Uani 1 1 d . U . . .
C1 C 0.3170(15) 0.5566(9) 0.9610(10) 0.103(5) Uani 1 1 d . U . . .
C2 C 0.2443(17) 0.5929(9) 0.9813(14) 0.120(6) Uani 1 1 d . U . . .
H2 H 0.2557 0.6051 1.0300 0.145 Uiso 1 1 calc R U . . .
C3 C 0.1696(18) 0.6070(9) 0.9350(14) 0.124(6) Uani 1 1 d . U . . .
H3 H 0.1565 0.5948 0.8863 0.149 Uiso 1 1 calc R U . . .
C4 C 0.100(2) 0.6446(11) 0.9587(18) 0.153(7) Uani 1 1 d . U . . .
C5 C 0.100(2) 0.6999(11) 0.9451(19) 0.165(8) Uani 1 1 d . U . . .
C6 C 0.034(2) 0.7337(11) 0.9683(19) 0.161(7) Uani 1 1 d . U . . .
C7 C -0.026(2) 0.7103(12) 1.003(2) 0.176(8) Uani 1 1 d . U . . .
C8 C -0.025(3) 0.6546(13) 1.012(2) 0.176(8) Uani 1 1 d . U . . .
C9 C 0.036(3) 0.6194(13) 0.988(2) 0.187(8) Uani 1 1 d . U . . .
C10 C 0.166(2) 0.7269(13) 0.909(2) 0.232(17) Uani 1 1 d . U . . .
H10A H 0.1543 0.7662 0.9048 0.348 Uiso 1 1 calc R U . . .
H10B H 0.2282 0.7206 0.9389 0.348 Uiso 1 1 calc R U . . .
H10C H 0.1580 0.7112 0.8608 0.348 Uiso 1 1 calc R U . . .
C11 C -0.096(2) 0.7472(13) 1.029(2) 0.207(14) Uani 1 1 d . U . . .
H11A H -0.1319 0.7242 1.0520 0.311 Uiso 1 1 calc R U . . .
H11B H -0.0627 0.7743 1.0640 0.311 Uiso 1 1 calc R U . . .
H11C H -0.1359 0.7659 0.9871 0.311 Uiso 1 1 calc R U . . .
C12 C 0.033(3) 0.5578(13) 0.998(3) 0.256(18) Uani 1 1 d . U . . .
H12A H -0.0154 0.5482 1.0192 0.385 Uiso 1 1 calc R U . . .
H12B H 0.0231 0.5399 0.9508 0.385 Uiso 1 1 calc R U . . .
H12C H 0.0914 0.5456 1.0304 0.385 Uiso 1 1 calc R U . . .
C13A C 0.049(6) 0.803(3) 0.979(4) 0.144(9) Uani 0.5 1 d . U P A 1
H13A H 0.0588 0.8203 1.0248 0.172 Uiso 0.5 1 calc R U P A 1
C14A C 0.044(4) 0.832(2) 0.919(3) 0.125(8) Uani 0.5 1 d . U P A 1
H14A H 0.0519 0.8163 0.8759 0.151 Uiso 0.5 1 calc R U P A 1
C13B C 0.015(4) 0.787(2) 0.932(4) 0.136(9) Uani 0.5 1 d . U P A 2
H13B H -0.0195 0.7889 0.8828 0.163 Uiso 0.5 1 calc R U P A 2
C14B C 0.041(6) 0.827(3) 0.964(5) 0.143(10) Uani 0.5 1 d . U P A 2
H14B H 0.0717 0.8239 1.0144 0.171 Uiso 0.5 1 calc R U P A 2
C15 C 0.0272(17) 0.8883(10) 0.9259(15) 0.125(6) Uani 1 1 d . U . . .
C16 C -0.099(2) 0.6264(13) 1.0473(17) 0.160(8) Uani 1 1 d . U . . .
H16 H -0.1597 0.6212 1.0193 0.192 Uiso 1 1 calc R U . . .
C17 C -0.075(2) 0.6127(12) 1.1085(16) 0.152(8) Uani 1 1 d . U . . .
H17 H -0.0134 0.6192 1.1338 0.183 Uiso 1 1 calc R U . . .
C18 C -0.1353(17) 0.5845(10) 1.1528(13) 0.116(5) Uani 1 1 d . U . . .
C21 C -0.0414(15) 0.5446(10) 0.6458(11) 0.107(5) Uani 1 1 d . U . . .
C22 C -0.1111(16) 0.5796(10) 0.6723(12) 0.115(6) Uani 1 1 d . U . . .
H22 H -0.1623 0.5941 0.6372 0.139 Uiso 1 1 calc R U . . .
C23 C -0.1017(17) 0.5894(9) 0.7391(12) 0.113(5) Uani 1 1 d . U . . .
H23 H -0.0494 0.5754 0.7733 0.136 Uiso 1 1 calc R U . . .
C24 C -0.1689(17) 0.6221(8) 0.7680(12) 0.113(5) Uani 1 1 d . U . . .
C25 C -0.2338(18) 0.5932(9) 0.7931(14) 0.121(6) Uani 1 1 d . U . . .
C26 C -0.2981(17) 0.6227(8) 0.8189(12) 0.111(5) Uani 1 1 d . U . . .
C27 C -0.2944(18) 0.6806(8) 0.8230(14) 0.122(6) Uani 1 1 d . U . . .
C28 C -0.2286(19) 0.7091(8) 0.7973(14) 0.123(5) Uani 1 1 d . U . . .
C29 C -0.1659(19) 0.6789(9) 0.7702(14) 0.123(6) Uani 1 1 d . U . . .
C30 C -0.234(2) 0.5299(9) 0.7939(18) 0.157(10) Uani 1 1 d . U . . .
H30A H -0.2829 0.5167 0.8128 0.236 Uiso 1 1 calc R U . . .
H30B H -0.2429 0.5162 0.7444 0.236 Uiso 1 1 calc R U . . .
H30C H -0.1758 0.5166 0.8249 0.236 Uiso 1 1 calc R U . . .
C31 C -0.359(2) 0.7120(9) 0.8582(16) 0.167(11) Uani 1 1 d . U . . .
H31A H -0.3996 0.6859 0.8724 0.250 Uiso 1 1 calc R U . . .
H31B H -0.3240 0.7317 0.9011 0.250 Uiso 1 1 calc R U . . .
H31C H -0.3957 0.7380 0.8231 0.250 Uiso 1 1 calc R U . . .
C32 C -0.093(2) 0.7124(11) 0.7429(17) 0.175(12) Uani 1 1 d . U . . .
H32A H -0.1022 0.7515 0.7489 0.263 Uiso 1 1 calc R U . . .
H32B H -0.0324 0.7019 0.7714 0.263 Uiso 1 1 calc R U . . .
H32C H -0.1010 0.7044 0.6915 0.263 Uiso 1 1 calc R U . . .
C33 C -0.3717(15) 0.5920(8) 0.8441(12) 0.106(5) Uani 1 1 d . U . . .
H33 H -0.3650 0.5925 0.8948 0.127 Uiso 1 1 calc R U . . .
C34 C -0.4427(16) 0.5653(9) 0.8039(12) 0.112(5) Uani 1 1 d . U . . .
H34 H -0.4526 0.5633 0.7529 0.135 Uiso 1 1 calc R U . . .
C35 C -0.5085(15) 0.5378(8) 0.8382(11) 0.099(4) Uani 1 1 d . U . . .
C36 C -0.2237(19) 0.7711(8) 0.8008(13) 0.124(6) Uani 1 1 d . U . . .
H36 H -0.1694 0.7860 0.8312 0.149 Uiso 1 1 calc R U . . .
C37 C -0.2850(19) 0.8063(8) 0.7671(12) 0.125(6) Uani 1 1 d . U . . .
H37 H -0.3430 0.7933 0.7408 0.150 Uiso 1 1 calc R U . . .
C38 C -0.2669(17) 0.8664(8) 0.7686(10) 0.105(5) Uani 1 1 d . U . . .
C43 C 0.430(2) 0.3817(9) 0.9470(16) 0.192(14) Uani 1 1 d . U . . .
H43A H 0.4775 0.3767 0.9928 0.289 Uiso 1 1 calc R U . . .
H43B H 0.3734 0.3660 0.9511 0.289 Uiso 1 1 calc R U . . .
H43C H 0.4482 0.3633 0.9079 0.289 Uiso 1 1 calc R U . . .
C42 C 0.230(2) 0.5630(9) 0.7250(16) 0.187(14) Uani 1 1 d . U . . .
H42A H 0.2859 0.5789 0.7563 0.281 Uiso 1 1 calc R U . . .
H42B H 0.2298 0.5664 0.6741 0.281 Uiso 1 1 calc R U . . .
H42C H 0.1778 0.5824 0.7326 0.281 Uiso 1 1 calc R U . . .
C41 C 0.212(2) 0.475(2) 0.567(2) 0.26(2) Uani 1 1 d . U . . .
H41A H 0.2590 0.4680 0.6120 0.393 Uiso 1 1 calc R U . . .
H41B H 0.2065 0.4429 0.5348 0.393 Uiso 1 1 calc R U . . .
H41C H 0.2271 0.5070 0.5427 0.393 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
O1 In1 O1 180.0 . 3_566
O1 In1 O6 92.1(5) . .
O1 In1 O6 87.9(5) 3_566 .
O1 In1 O6 87.9(5) . 3_566
O1 In1 O6 92.1(5) 3_566 3_566
O6 In1 O6 180.0 . 3_566
O1 In1 O15 90.0(5) . 2_546
O1 In1 O15 90.0(5) 3_566 2_546
O6 In1 O15 93.0(6) . 2_546
O6 In1 O15 87.0(6) 3_566 2_546
O1 In1 O15 90.0(5) . 4_575
O1 In1 O15 90.0(5) 3_566 4_575
O6 In1 O15 87.0(6) . 4_575
O6 In1 O15 93.0(6) 3_566 4_575
O15 In1 O15 180.0 2_546 4_575
O16 In2 O2 175.7(6) 2_546 .
O16 In2 O13 85.0(7) 2_546 3_567
O2 In2 O13 92.4(6) . 3_567
O16 In2 O1 90.0(6) 2_546 .
O2 In2 O1 92.8(5) . .
O13 In2 O1 174.4(6) 3_567 .
O16 In2 O7 85.4(8) 2_546 2_546
O2 In2 O7 91.2(5) . 2_546
O13 In2 O7 88.0(8) 3_567 2_546
O1 In2 O7 93.9(6) . 2_546
O16 In2 O5 91.7(8) 2_546 .
O2 In2 O5 91.5(6) . .
O13 In2 O5 86.3(7) 3_567 .
O1 In2 O5 91.4(5) . .
O7 In2 O5 173.9(7) 2_546 .
O3 In3 O2 175.4(5) . .
O3 In3 O11 90.7(4) . .
O2 In3 O11 85.0(4) . .
O3 In3 O10 89.5(5) . 1_655
O2 In3 O10 89.2(5) . 1_655
O11 In3 O10 95.8(5) . 1_655
O3 In3 O8 91.3(5) . 2_546
O2 In3 O8 93.2(5) . 2_546
O11 In3 O8 171.0(6) . 2_546
O10 In3 O8 92.9(6) 1_655 2_546
O3 In3 O14 87.1(5) . 3_567
O2 In3 O14 94.2(5) . 3_567
O11 In3 O14 86.0(6) . 3_567
O10 In3 O14 176.2(5) 1_655 3_567
O8 In3 O14 85.4(6) 2_546 3_567
O3 In4 O3 180.0 3_667 .
O3 In4 O9 90.8(5) 3_667 3_567
O3 In4 O9 89.2(5) . 3_567
O3 In4 O9 89.2(5) 3_667 1_655
O3 In4 O9 90.8(5) . 1_655
O9 In4 O9 180.0 3_567 1_655
O3 In4 O12 88.2(5) 3_667 .
O3 In4 O12 91.8(5) . .
O9 In4 O12 88.3(5) 3_567 .
O9 In4 O12 91.7(5) 1_655 .
O3 In4 O12 91.8(5) 3_667 3_667
O3 In4 O12 88.2(5) . 3_667
O9 In4 O12 91.7(5) 3_567 3_667
O9 In4 O12 88.3(5) 1_655 3_667
O12 In4 O12 180.0(8) . 3_667
C43 O3 In3 121.7(13) . .
C43 O3 In4 120.6(13) . .
In3 O3 In4 117.6(5) . .
C42 O2 In2 120.3(13) . .
C42 O2 In3 121.1(13) . .
In2 O2 In3 118.1(5) . .
C41 O1 In1 122.0(15) . .
C41 O1 In2 116.6(15) . .
In1 O1 In2 118.9(6) . .
C1 O11 In3 134.2(12) . .
C1 O12 In4 125.4(14) . .
C15 O16 In2 136.5(18) . 2_556
C15 O15 In1 127.6(13) . 2_556
C18 O14 In3 133.3(15) . 3_567
C18 O13 In2 139.6(17) . 3_567
C21 O6 In1 135.3(13) . .
C21 O5 In2 132.9(14) . .
C35 O9 In4 133.2(13) . 1_455
C35 O10 In3 125.0(13) . 1_455
C38 O8 In3 128.9(14) . 2_556
C38 O7 In2 137.1(14) . 2_556
O12 C1 O11 132(2) . .
O12 C1 C2 115.8(19) . .
O11 C1 C2 112.3(18) . .
C3 C2 C1 123(2) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C2 C3 C4 120(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C9 123(3) . .
C5 C4 C3 119(2) . .
C9 C4 C3 118(2) . .
C4 C5 C6 117(2) . .
C4 C5 C10 123(2) . .
C6 C5 C10 120(2) . .
C7 C6 C13B 121(3) . .
C7 C6 C5 121(3) . .
C13B C6 C5 115(3) . .
C7 C6 C13A 115(3) . .
C5 C6 C13A 121(3) . .
C6 C7 C8 119(3) . .
C6 C7 C11 121(3) . .
C8 C7 C11 121(3) . .
C7 C8 C9 123(3) . .
C7 C8 C16 119(3) . .
C9 C8 C16 118(3) . .
C4 C9 C8 117(3) . .
C4 C9 C12 122(3) . .
C8 C9 C12 121(3) . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14A C13A C6 117(7) . .
C14A C13A H13A 121.7 . .
C6 C13A H13A 121.7 . .
C13A C14A C15 113(6) . .
C13A C14A H14A 123.3 . .
C15 C14A H14A 123.3 . .
C14B C13B C6 120(9) . .
C14B C13B H13B 120.0 . .
C6 C13B H13B 120.0 . .
C13B C14B C15 123(9) . .
C13B C14B H14B 118.5 . .
C15 C14B H14B 118.5 . .
O16 C15 O15 126(2) . .
O16 C15 C14A 106(3) . .
O15 C15 C14A 128(4) . .
O16 C15 C14B 134(4) . .
O15 C15 C14B 99(4) . .
C17 C16 C8 119(4) . .
C17 C16 H16 120.6 . .
C8 C16 H16 120.6 . .
C16 C17 C18 126(3) . .
C16 C17 H17 116.8 . .
C18 C17 H17 116.8 . .
O14 C18 O13 125(2) . .
O14 C18 C17 122(2) . .
O13 C18 C17 113(2) . .
O5 C21 O6 128(2) . .
O5 C21 C22 117.6(19) . .
O6 C21 C22 113.4(19) . .
C23 C22 C21 122(2) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C22 C23 C24 124(2) . .
C22 C23 H23 117.8 . .
C24 C23 H23 117.8 . .
C29 C24 C25 121(2) . .
C29 C24 C23 121(2) . .
C25 C24 C23 118.4(19) . .
C24 C25 C26 119.4(19) . .
C24 C25 C30 120(2) . .
C26 C25 C30 120(2) . .
C25 C26 C27 120(2) . .
C25 C26 C33 120.4(18) . .
C27 C26 C33 119.2(19) . .
C28 C27 C26 119(2) . .
C28 C27 C31 121.0(19) . .
C26 C27 C31 119.7(19) . .
C27 C28 C29 119.5(19) . .
C27 C28 C36 120(2) . .
C29 C28 C36 120(2) . .
C24 C29 C28 121(2) . .
C24 C29 C32 122(2) . .
C28 C29 C32 118(2) . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C26 128(2) . .
C34 C33 H33 116.0 . .
C26 C33 H33 116.0 . .
C33 C34 C35 121(2) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
O10 C35 O9 127.7(19) . .
O10 C35 C34 118.6(19) . .
O9 C35 C34 114(2) . .
C37 C36 C28 128(3) . .
C37 C36 H36 116.0 . .
C28 C36 H36 116.0 . .
C36 C37 C38 122(3) . .
C36 C37 H37 118.8 . .
C38 C37 H37 118.8 . .
O7 C38 O8 126.6(18) . .
O7 C38 C37 122(2) . .
O8 C38 C37 112(2) . .
O3 C43 H43A 109.5 . .
O3 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O3 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O2 C42 H42A 109.5 . .
O2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O1 C41 H41A 109.5 . .
O1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O1 2.089(11) .
In1 O1 2.089(11) 3_566
In1 O6 2.154(13) .
In1 O6 2.154(13) 3_566
In1 O15 2.157(15) 2_546
In1 O15 2.157(15) 4_575
In2 O16 2.051(15) 2_546
In2 O2 2.075(11) .
In2 O13 2.078(16) 3_567
In2 O1 2.089(12) .
In2 O7 2.140(17) 2_546
In2 O5 2.151(16) .
In3 O3 2.080(11) .
In3 O2 2.100(10) .
In3 O11 2.173(13) .
In3 O10 2.175(14) 1_655
In3 O8 2.183(13) 2_546
In3 O14 2.205(16) 3_567
In4 O3 2.089(12) 3_667
In4 O3 2.089(12) .
In4 O9 2.131(13) 3_567
In4 O9 2.131(13) 1_655
In4 O12 2.139(14) .
In4 O12 2.139(14) 3_667
O3 C43 1.46(2) .
O2 C42 1.44(2) .
O1 C41 1.49(3) .
O11 C1 1.24(2) .
O12 C1 1.18(2) .
O16 C15 1.19(3) .
O16 In2 2.051(15) 2_556
O15 C15 1.28(3) .
O15 In1 2.158(15) 2_556
O14 C18 1.20(3) .
O14 In3 2.206(16) 3_567
O13 C18 1.22(3) .
O13 In2 2.078(16) 3_567
O6 C21 1.25(2) .
O5 C21 1.18(2) .
O9 C35 1.28(2) .
O9 In4 2.131(13) 1_455
O10 C35 1.21(2) .
O10 In3 2.175(14) 1_455
O8 C38 1.25(2) .
O8 In3 2.183(13) 2_556
O7 C38 1.19(2) .
O7 In2 2.140(17) 2_556
C1 C2 1.53(3) .
C2 C3 1.26(3) .
C2 H2 0.9300 .
C3 C4 1.55(3) .
C3 H3 0.9300 .
C4 C5 1.35(3) .
C4 C9 1.39(4) .
C5 C6 1.44(3) .
C5 C10 1.50(3) .
C6 C7 1.38(4) .
C6 C13B 1.44(6) .
C6 C13A 1.69(8) .
C7 C8 1.35(4) .
C7 C11 1.56(3) .
C8 C9 1.41(4) .
C8 C16 1.60(4) .
C9 C12 1.49(4) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13A C14A 1.31(8) .
C13A H13A 0.9300 .
C14A C15 1.39(5) .
C14A H14A 0.9300 .
C13B C14B 1.14(9) .
C13B H13B 0.9300 .
C14B C15 1.63(7) .
C14B H14B 0.9300 .
C16 C17 1.15(4) .
C16 H16 0.9300 .
C17 C18 1.55(3) .
C17 H17 0.9300 .
C21 C22 1.54(3) .
C22 C23 1.25(3) .
C22 H22 0.9300 .
C23 C24 1.50(3) .
C23 H23 0.9300 .
C24 C29 1.36(3) .
C24 C25 1.39(3) .
C25 C26 1.39(3) .
C25 C30 1.52(3) .
C26 C27 1.39(3) .
C26 C33 1.52(3) .
C27 C28 1.40(3) .
C27 C31 1.53(3) .
C28 C29 1.40(3) .
C28 C36 1.49(3) .
C29 C32 1.56(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.29(3) .
C33 H33 0.9300 .
C34 C35 1.48(3) .
C34 H34 0.9300 .
C36 C37 1.28(3) .
C36 H36 0.9300 .
C37 C38 1.47(3) .
C37 H37 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
