#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511962.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_4511962
loop_
_publ_author_name
'Cho, Eun-Young'
'Gu, Ja-Min'
'Choi, In-Hwan'
'Kim, Wan-Seok'
'Hwang, Yong-Kyung'
'Huh, Seong'
'Kim, Sung-Jin'
'Kim, Youngmee'
_publ_section_title
;
 Encapsulation of Various Guests by an Anionic In-Metal--Organic Framework
 Containing Tritopic BTB Ligand: Crystal Structure of Reichardt’s
 Dye Captured in an In-Metal--Organic Framework
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5026
_journal_paper_doi               10.1021/cg5005837
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C72.67 H40 In2 O21.83'
_chemical_formula_weight         1492.02
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   44.1252(8)
_cell_length_b                   44.1252(8)
_cell_length_c                   42.2961(9)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.54
_cell_volume                     71319(2)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1039
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            440467
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13476
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.928
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         39539
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.1153
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3365
_refine_ls_wR_factor_ref         0.3758
_reflns_number_gt                16292
_reflns_number_total             39539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC989914_revised.cif
_cod_data_source_block           yjp270_0ms_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511961--4511963.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4511962
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
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
In1 In 0.801380(11) 0.040429(12) 0.959054(10) 0.06356(17) Uani 1 1 d .
In2 In 0.859978(12) 0.288257(13) 0.637824(12) 0.0827(2) Uani 1 1 d .
O11 O 0.82457(10) 0.07384(11) 0.91413(9) 0.0724(11) Uani 1 1 d .
O12 O 0.82316(11) 0.09836(11) 0.95823(10) 0.0792(12) Uani 1 1 d .
O13 O 0.86344(17) 0.26172(17) 0.68051(11) 0.1211(19) Uani 1 1 d .
O14 O 0.88779(12) 0.31838(14) 0.68463(10) 0.0952(15) Uani 1 1 d .
O15 O 1.04044(18) 0.4404(2) 0.95087(19) 0.181(4) Uani 1 1 d .
O16 O 1.0778(2) 0.42435(15) 0.94644(15) 0.127(2) Uani 1 1 d .
O21 O 0.77823(10) -0.00029(11) 0.99811(9) 0.0697(10) Uani 1 1 d .
O22 O 0.79318(11) 0.05293(11) 1.00926(9) 0.0710(11) Uani 1 1 d .
O23 O 0.77198(18) -0.16391(18) 1.25420(16) 0.125(2) Uani 1 1 d .
O24 O 0.7478(2) -0.1526(2) 1.2929(2) 0.159(2) Uani 1 1 d U
O25 O 0.74917(11) 0.03796(12) 0.94825(9) 0.0741(11) Uani 1 1 d .
O26 O 0.76123(10) -0.00037(11) 0.92634(10) 0.0731(11) Uani 1 1 d .
O31 O 0.82779(10) 0.01057(10) 0.94289(9) 0.0684(10) Uani 1 1 d .
O32 O 0.85507(10) 0.05389(10) 0.97612(9) 0.0676(10) Uani 1 1 d .
O41 O 0.84286(12) 0.32739(13) 0.62941(11) 0.0920(14) Uani 1 1 d D
O42 O 0.81203(16) 0.28426(15) 0.66133(15) 0.1309(19) Uani 1 1 d DU
C11 C 0.83202(13) 0.10193(15) 0.92934(17) 0.0644(15) Uani 1 1 d .
C12 C 0.84931(8) 0.13598(6) 0.91374(7) 0.0701(16) Uani 1 1 d G
C13 C 0.86029(9) 0.16558(7) 0.93243(6) 0.0811(18) Uani 1 1 d G
H13 H 0.8569 0.1633 0.9542 0.097 Uiso 1 1 calc R
C14 C 0.87636(8) 0.19857(7) 0.91859(5) 0.090(2) Uani 1 1 d G
H14 H 0.8837 0.2184 0.9311 0.108 Uiso 1 1 calc R
C15 C 0.88146(5) 0.20196(5) 0.88606(5) 0.0812(18) Uani 1 1 d G
C16 C 0.87048(8) 0.17237(5) 0.86738(6) 0.0825(19) Uani 1 1 d G
H16 H 0.8739 0.1746 0.8456 0.099 Uiso 1 1 calc R
C17 C 0.85441(9) 0.13938(5) 0.88122(7) 0.0757(17) Uani 1 1 d G
H17 H 0.8471 0.1196 0.8687 0.091 Uiso 1 1 calc R
C18 C 0.90016(6) 0.23783(5) 0.87137(5) 0.0817(18) Uani 1 1 d G
C19 C 0.89170(8) 0.24250(6) 0.84078(6) 0.092(2) Uani 1 1 d G
H19 H 0.8739 0.2238 0.8299 0.110 Uiso 1 1 calc R
C110 C 0.90988(10) 0.27519(7) 0.82650(7) 0.093(2) Uani 1 1 d G
C111 C 0.93650(10) 0.30322(6) 0.84280(8) 0.108(3) Uani 1 1 d G
H111 H 0.9486 0.3251 0.8332 0.129 Uiso 1 1 calc R
C112 C 0.94495(10) 0.29855(6) 0.87339(8) 0.099(2) Uani 1 1 d G
C113 C 0.92677(8) 0.26586(6) 0.88768(6) 0.096(2) Uani 1 1 d G
H113 H 0.9324 0.2627 0.9081 0.115 Uiso 1 1 calc R
C114 C 0.9025(2) 0.27993(19) 0.79279(16) 0.096(2) Uani 1 1 d .
C115 C 0.90864(18) 0.31127(18) 0.78104(17) 0.090(2) Uani 1 1 d .
H115 H 0.9182 0.3307 0.7943 0.108 Uiso 1 1 calc R
C116 C 0.90112(17) 0.31505(19) 0.75028(15) 0.087(2) Uani 1 1 d .
H116 H 0.9051 0.3366 0.7429 0.104 Uiso 1 1 calc R
C117 C 0.88761(17) 0.2864(2) 0.73047(15) 0.085(2) Uani 1 1 d .
C118 C 0.8845(2) 0.2555(2) 0.7420(2) 0.107(2) Uani 1 1 d U
H118 H 0.8785 0.2370 0.7281 0.128 Uiso 1 1 calc R
C119 C 0.8898(2) 0.25177(19) 0.77246(16) 0.116(3) Uani 1 1 d .
H119 H 0.8849 0.2300 0.7800 0.139 Uiso 1 1 calc R
C120 C 0.87998(19) 0.2892(2) 0.69660(16) 0.0849(19) Uani 1 1 d .
C121 C 0.97238(14) 0.32888(14) 0.89147(13) 0.095(2) Uiso 1 1 d G
C122 C 0.99856(16) 0.32719(13) 0.90829(15) 0.150(4) Uiso 1 1 d G
H122 H 0.9993 0.3065 0.9087 0.180 Uiso 1 1 calc R
C123 C 1.02367(14) 0.35645(16) 0.92446(14) 0.133(3) Uiso 1 1 d G
H123 H 1.0412 0.3553 0.9357 0.160 Uiso 1 1 calc R
C124 C 1.02261(14) 0.38740(13) 0.92382(14) 0.095(2) Uiso 1 1 d G
C125 C 0.99643(17) 0.38909(13) 0.90701(16) 0.172(4) Uiso 1 1 d G
H125 H 0.9957 0.4098 0.9066 0.206 Uiso 1 1 calc R
C126 C 0.97131(15) 0.35983(17) 0.89083(15) 0.159(4) Uiso 1 1 d G
H126 H 0.9538 0.3610 0.8796 0.191 Uiso 1 1 calc R
C127 C 1.0479(3) 0.41734(18) 0.94142(18) 0.092(2) Uani 1 1 d .
C21 C 0.78124(14) 0.02156(16) 1.01837(13) 0.0597(14) Uani 1 1 d .
C22 C 0.77181(15) 0.01249(15) 1.05155(13) 0.0624(14) Uani 1 1 d .
C23 C 0.76025(17) -0.02118(17) 1.06228(15) 0.0780(17) Uani 1 1 d .
H23 H 0.7587 -0.0381 1.0482 0.094 Uiso 1 1 calc R
C24 C 0.75099(19) -0.03023(18) 1.09336(15) 0.088(2) Uani 1 1 d .
H24 H 0.7427 -0.0531 1.1000 0.106 Uiso 1 1 calc R
C25 C 0.7541(2) -0.00489(19) 1.11468(13) 0.083(2) Uani 1 1 d .
C26 C 0.76647(19) 0.02907(18) 1.10404(15) 0.087(2) Uani 1 1 d .
H26 H 0.7687 0.0461 1.1183 0.104 Uiso 1 1 calc R
C27 C 0.77547(19) 0.03815(19) 1.07287(15) 0.0856(19) Uani 1 1 d .
H27 H 0.7839 0.0611 1.0662 0.103 Uiso 1 1 calc R
C28 C 0.7438(2) -0.01355(17) 1.14920(14) 0.0834(19) Uani 1 1 d .
C29 C 0.74996(18) -0.03761(17) 1.16433(14) 0.0818(19) Uani 1 1 d .
H29 H 0.7609 -0.0480 1.1538 0.098 Uiso 1 1 calc R
C210 C 0.7395(2) -0.04611(18) 1.19592(15) 0.092(2) Uani 1 1 d .
C211 C 0.7238(2) -0.02952(19) 1.21122(15) 0.093(2) Uani 1 1 d .
H211 H 0.7167 -0.0352 1.2321 0.112 Uiso 1 1 calc R
C212 C 0.7185(2) -0.00482(18) 1.19603(14) 0.089(2) Uani 1 1 d .
C213 C 0.7289(2) 0.00304(19) 1.16438(15) 0.090(2) Uani 1 1 d .
H213 H 0.7257 0.0196 1.1537 0.107 Uiso 1 1 calc R
C214 C 0.74628(15) -0.07121(13) 1.21356(14) 0.092(2) Uiso 1 1 d G
C215 C 0.73764(18) -0.07673(18) 1.24545(15) 0.194(5) Uiso 1 1 d G
H215 H 0.7293 -0.0637 1.2556 0.233 Uiso 1 1 calc R
C216 C 0.7415(2) -0.1017(2) 1.26214(11) 0.246(7) Uiso 1 1 d G
H216 H 0.7357 -0.1054 1.2835 0.296 Uiso 1 1 calc R
C217 C 0.75406(16) -0.12117(14) 1.24693(13) 0.109(2) Uiso 1 1 d G
C218 C 0.76270(13) -0.11565(13) 1.21503(13) 0.101(2) Uiso 1 1 d G
H218 H 0.7711 -0.1287 1.2048 0.121 Uiso 1 1 calc R
C219 C 0.75881(14) -0.09067(14) 1.19834(10) 0.101(2) Uiso 1 1 d G
H219 H 0.7646 -0.0870 1.1770 0.121 Uiso 1 1 calc R
C220 C 0.7577(3) -0.1507(3) 1.2643(2) 0.116(3) Uani 1 1 d .
C221 C 0.70185(19) 0.01260(19) 1.21304(13) 0.0809(19) Uani 1 1 d .
C222 C 0.67509(19) -0.00654(17) 1.23467(15) 0.0830(19) Uani 1 1 d .
H222 H 0.6676 -0.0300 1.2383 0.100 Uiso 1 1 calc R
C223 C 0.68333(17) 0.00691(18) 0.91739(15) 0.0809(18) Uani 1 1 d .
H223 H 0.6887 0.0251 0.9315 0.097 Uiso 1 1 calc R
C224 C 0.70706(14) -0.00456(16) 0.91262(13) 0.0661(15) Uani 1 1 d .
C225 C 0.69926(17) -0.03047(18) 0.89079(15) 0.0823(18) Uani 1 1 d .
H225 H 0.7151 -0.0381 0.8870 0.099 Uiso 1 1 calc R
C226 C 0.7121(2) 0.04657(18) 1.20765(14) 0.0822(19) Uani 1 1 d .
H226 H 0.7294 0.0591 1.1927 0.099 Uiso 1 1 calc R
C227 C 0.74062(16) 0.01060(17) 0.92981(12) 0.0668(16) Uani 1 1 d .
C31 C 0.85485(14) 0.02913(16) 0.95998(13) 0.0581(13) Uani 1 1 d .
C32 C 0.88460(13) 0.02306(13) 0.95972(12) 0.0530(13) Uani 1 1 d .
C33 C 0.88172(15) -0.00596(15) 0.94391(13) 0.0640(14) Uani 1 1 d .
H33 H 0.8612 -0.0213 0.9334 0.077 Uiso 1 1 calc R
C34 C 0.90923(14) -0.01154(14) 0.94407(13) 0.0603(14) Uani 1 1 d .
H34 H 0.9067 -0.0315 0.9342 0.072 Uiso 1 1 calc R
C35 C 0.94149(13) 0.01159(13) 0.95851(12) 0.0536(12) Uani 1 1 d .
C36 C 0.94342(14) 0.04039(14) 0.97381(13) 0.0598(14) Uani 1 1 d .
H36 H 0.9643 0.0562 0.9836 0.072 Uiso 1 1 calc R
C37 C 0.91601(14) 0.04631(15) 0.97499(13) 0.0608(14) Uani 1 1 d .
H37 H 0.9181 0.0656 0.9858 0.073 Uiso 1 1 calc R
C38 C 0.97184(13) 0.00614(12) 0.95708(12) 0.0503(12) Uani 1 1 d .
C39 C 1.00567(13) 0.03337(12) 0.95756(12) 0.0531(12) Uani 1 1 d .
H39 H 1.0096 0.0561 0.9582 0.064 Uiso 1 1 calc R
C41 C 0.81587(16) 0.30988(16) 0.64550(17) 0.099(2) Uani 1 1 d D
C42 C 0.78615(13) 0.31708(16) 0.64547(15) 0.113(3) Uani 1 1 d G
C43 C 0.75522(16) 0.29412(14) 0.66089(14) 0.122(3) Uani 1 1 d G
H43 H 0.7539 0.2757 0.6728 0.146 Uiso 1 1 calc R
C44 C 0.72629(13) 0.29863(14) 0.65857(15) 0.129(3) Uani 1 1 d G
H44 H 0.7056 0.2833 0.6689 0.155 Uiso 1 1 calc R
C45 C 0.72830(13) 0.32609(15) 0.64083(15) 0.115(3) Uani 1 1 d G
C46 C 0.75924(16) 0.34905(13) 0.62542(14) 0.112(3) Uani 1 1 d G
H46 H 0.7606 0.3674 0.6135 0.134 Uiso 1 1 calc R
C47 C 0.78816(12) 0.34455(14) 0.62773(15) 0.117(3) Uani 1 1 d G
H47 H 0.8089 0.3599 0.6174 0.140 Uiso 1 1 calc R
C48 C 0.6964(2) 0.3306(2) 0.6378(2) 0.108(3) Uani 1 1 d .
C49 C 0.6632(2) 0.3008(2) 0.63794(19) 0.100(2) Uani 1 1 d .
H49 H 0.6610 0.2788 0.6381 0.120 Uiso 1 1 calc R
O1W O 0.7906(5) 0.9273(5) 0.9870(5) 0.204(7) Uiso 0.50 1 d P
O2W O 0.7255(5) 0.0797(5) 0.0022(4) 0.197(7) Uiso 0.50 1 d P
O3W O 0.8529(4) 0.0590(4) 0.8592(4) 0.173(5) Uiso 0.50 1 d P
O4W O 0.9068(5) 0.1397(5) 0.9924(5) 0.210(7) Uiso 0.50 1 d P
O5W O 0.8016(6) 0.0381(5) 0.8095(6) 0.238(9) Uiso 0.50 1 d P
O6W O 0.6837(6) 0.9559(7) 0.0001(6) 0.262(10) Uiso 0.50 1 d P
O7W O 0.9231(6) 0.1077(5) 0.8711(5) 0.230(8) Uiso 0.50 1 d P
O8W O 0.8729(6) 0.0285(6) 0.0570(6) 0.247(9) Uiso 0.50 1 d P
O9W O 0.9082(7) 0.2423(7) 0.9948(6) 0.278(11) Uiso 0.50 1 d P
O10W O 0.9564(6) 0.2680(7) 0.6813(6) 0.267(10) Uiso 0.50 1 d P
O11W O 0.0245(5) 0.9964(5) 0.7840(5) 0.211(7) Uiso 0.50 1 d P
O1S O 1.0000 1.0000 0.8671(5) 0.286(10) Uiso 1 3 d SD
C1S C 0.9976(5) 0.9677(2) 0.8695(5) 0.079(5) Uiso 0.33 1 d PD
C2S C 0.9620(5) 0.9448(7) 0.8701(7) 0.136(10) Uiso 0.33 1 d PD
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'
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'
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
O12 In1 O32 84.80(15) . .
O12 In1 O31 127.59(15) . .
O32 In1 O31 57.96(14) . .
O12 In1 O26 128.23(15) . .
O32 In1 O26 135.10(14) . .
O31 In1 O26 77.14(14) . .
O12 In1 O22 76.49(15) . .
O32 In1 O22 84.87(15) . .
O31 In1 O22 128.11(14) . .
O26 In1 O22 127.61(15) . .
O12 In1 O21 132.95(15) . .
O32 In1 O21 88.48(14) . .
O31 In1 O21 85.29(14) . .
O26 In1 O21 87.23(16) . .
O22 In1 O21 56.53(14) . .
O12 In1 O25 84.19(16) . .
O32 In1 O25 166.74(15) . .
O31 In1 O25 135.25(15) . .
O26 In1 O25 58.14(14) . .
O22 In1 O25 85.39(14) . .
O21 In1 O25 93.64(14) . .
O12 In1 O11 57.11(15) . .
O32 In1 O11 91.35(14) . .
O31 In1 O11 85.99(14) . .
O26 In1 O11 85.71(16) . .
O22 In1 O11 133.59(15) . .
O21 In1 O11 169.82(15) . .
O25 In1 O11 88.87(14) . .
O12 In1 C227 108.21(18) . .
O32 In1 C227 163.03(18) . .
O31 In1 C227 105.07(18) . .
O26 In1 C227 27.94(16) . .
O22 In1 C227 108.38(17) . .
O21 In1 C227 90.19(16) . .
O25 In1 C227 30.21(17) . .
O11 In1 C227 87.01(15) . .
O12 In1 C31 107.56(17) . .
O32 In1 C31 29.03(15) . .
O31 In1 C31 28.94(15) . .
O26 In1 C31 106.07(17) . .
O22 In1 C31 107.34(16) . .
O21 In1 C31 86.04(15) . .
O25 In1 C31 164.18(18) . .
O11 In1 C31 88.87(15) . .
C227 In1 C31 134.0(2) . .
O12 In1 C21 104.99(18) . .
O32 In1 C21 85.58(15) . .
O31 In1 C21 107.03(16) . .
O26 In1 C21 108.84(17) . .
O22 In1 C21 28.57(15) . .
O21 In1 C21 27.98(15) . .
O25 In1 C21 90.15(15) . .
O11 In1 C21 162.07(18) . .
C227 In1 C21 100.95(17) . .
C31 In1 C21 96.74(16) . .
O12 In1 C11 28.30(17) . .
O32 In1 C11 87.21(15) . .
O31 In1 C11 107.72(17) . .
O26 In1 C11 108.60(18) . .
O22 In1 C11 104.79(19) . .
O21 In1 C11 161.16(19) . .
O25 In1 C11 86.59(15) . .
O11 In1 C11 28.82(17) . .
C227 In1 C11 99.14(17) . .
C31 In1 C11 98.78(16) . .
C21 In1 C11 133.3(2) . .
O16 In2 O13 115.4(3) 8_644 .
O16 In2 O24 126.9(3) 8_644 5_544
O13 In2 O24 80.7(3) . 5_544
O16 In2 O41 92.0(2) 8_644 .
O13 In2 O41 133.12(19) . .
O24 In2 O41 113.5(2) 5_544 .
O16 In2 O42 148.4(3) 8_644 .
O13 In2 O42 84.8(2) . .
O24 In2 O42 78.1(3) 5_544 .
O41 In2 O42 57.70(17) . .
O16 In2 O15 56.6(3) 8_644 8_644
O13 In2 O15 81.8(2) . 8_644
O24 In2 O15 78.6(3) 5_544 8_644
O41 In2 O15 143.2(2) . 8_644
O42 In2 O15 154.7(3) . 8_644
O16 In2 O14 88.3(2) 8_644 .
O13 In2 O14 57.02(19) . .
O24 In2 O14 135.0(3) 5_544 .
O41 In2 O14 88.85(18) . .
O42 In2 O14 83.0(2) . .
O15 In2 O14 107.0(3) 8_644 .
O16 In2 O23 89.4(3) 8_644 5_544
O13 In2 O23 135.0(2) . 5_544
O24 In2 O23 55.0(3) 5_544 5_544
O41 In2 O23 78.3(2) . 5_544
O42 In2 O23 92.4(2) . 5_544
O15 In2 O23 82.3(3) 8_644 5_544
O14 In2 O23 166.9(2) . 5_544
O16 In2 C41 120.8(2) 8_644 .
O13 In2 C41 111.1(2) . .
O24 In2 C41 94.4(3) 5_544 .
O41 In2 C41 28.92(9) . .
O42 In2 C41 28.98(9) . .
O15 In2 C41 164.4(3) 8_644 .
O14 In2 C41 87.8(2) . .
O23 In2 C41 82.3(3) 5_544 .
O16 In2 C220 106.8(3) 8_644 5_544
O13 In2 C220 109.4(3) . 5_544
O24 In2 C220 29.3(3) 5_544 5_544
O41 In2 C220 96.6(3) . 5_544
O42 In2 C220 87.0(3) . 5_544
O15 In2 C220 77.5(3) 8_644 5_544
O14 In2 C220 163.7(3) . 5_544
O23 In2 C220 25.8(2) 5_544 5_544
C41 In2 C220 89.6(3) . 5_544
O16 In2 C127 27.4(2) 8_644 8_644
O13 In2 C127 99.4(3) . 8_644
O24 In2 C127 104.4(3) 5_544 8_644
O41 In2 C127 117.7(3) . 8_644
O42 In2 C127 175.4(3) . 8_644
O15 In2 C127 29.2(3) 8_644 8_644
O14 In2 C127 97.6(2) . 8_644
O23 In2 C127 86.1(2) 5_544 8_644
C41 In2 C127 146.4(3) . 8_644
C220 In2 C127 93.5(3) 5_544 8_644
O16 In2 C120 103.1(2) 8_644 .
O13 In2 C120 28.4(2) . .
O24 In2 C120 108.0(3) 5_544 .
O41 In2 C120 112.3(2) . .
O42 In2 C120 83.1(2) . .
O15 In2 C120 94.8(3) 8_644 .
O14 In2 C120 28.60(19) . .
O23 In2 C120 163.0(3) 5_544 .
C41 In2 C120 100.6(2) . .
C220 In2 C120 137.2(3) 5_544 .
C127 In2 C120 99.6(2) 8_644 .
C11 O11 In1 91.3(4) . .
C11 O12 In1 95.0(4) . .
C120 O13 In2 95.3(5) . .
C120 O14 In2 87.8(4) . .
C127 O15 In2 90.9(6) . 6_665
C127 O16 In2 97.4(5) . 6_665
C21 O21 In1 93.2(3) . .
C21 O22 In1 92.8(3) . .
C220 O23 In2 86.5(6) . 9_655
C220 O24 In2 92.1(7) . 9_655
C227 O25 In1 89.0(3) . .
C227 O26 In1 93.0(4) . .
C31 O31 In1 92.5(3) . .
C31 O32 In1 92.6(3) . .
C41 O41 In2 91.2(4) . .
C41 O42 In2 89.7(4) . .
O12 C11 O11 116.6(5) . .
O12 C11 C12 122.2(5) . .
O11 C11 C12 121.1(6) . .
O12 C11 In1 56.7(3) . .
O11 C11 In1 59.9(3) . .
C12 C11 In1 178.6(5) . .
C13 C12 C17 120.0 . .
C13 C12 C11 117.9(3) . .
C17 C12 C11 122.1(3) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C18 119.7 . .
C16 C15 C18 120.2 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
C113 C18 C19 120.0 . .
C113 C18 C15 120.4 . .
C19 C18 C15 119.6 . .
C110 C19 C18 120.0 . .
C110 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C110 C111 120.0 . .
C19 C110 C114 120.3(3) . .
C111 C110 C114 119.5(3) . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 C121 119.8(3) . .
C111 C112 C121 120.1(3) . .
C112 C113 C18 120.0 . .
C112 C113 H113 120.0 . .
C18 C113 H113 120.0 . .
C115 C114 C119 118.2(7) . .
C115 C114 C110 122.7(6) . .
C119 C114 C110 119.1(6) . .
C114 C115 C116 122.1(7) . .
C114 C115 H115 119.0 . .
C116 C115 H115 119.0 . .
C115 C116 C117 118.9(7) . .
C115 C116 H116 120.6 . .
C117 C116 H116 120.6 . .
C116 C117 C118 118.2(6) . .
C116 C117 C120 121.2(7) . .
C118 C117 C120 120.3(7) . .
C119 C118 C117 121.5(8) . .
C119 C118 H118 119.2 . .
C117 C118 H118 119.2 . .
C118 C119 C114 120.5(7) . .
C118 C119 H119 119.7 . .
C114 C119 H119 119.7 . .
O13 C120 O14 119.9(6) . .
O13 C120 C117 119.0(7) . .
O14 C120 C117 120.9(7) . .
O13 C120 In2 56.3(4) . .
O14 C120 In2 63.6(3) . .
C117 C120 In2 173.9(6) . .
C122 C121 C126 120.0 . .
C122 C121 C112 122.5(4) . .
C126 C121 C112 117.5(4) . .
C123 C122 C121 120.0 . .
C123 C122 H122 120.0 . .
C121 C122 H122 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C125 C124 C123 120.0 . .
C125 C124 C127 119.9(6) . .
C123 C124 C127 120.0(6) . .
C124 C125 C126 120.0 . .
C124 C125 H125 120.0 . .
C126 C125 H125 120.0 . .
C125 C126 C121 120.0 . .
C125 C126 H126 120.0 . .
C121 C126 H126 120.0 . .
O16 C127 O15 114.9(7) . .
O16 C127 C124 124.7(9) . .
O15 C127 C124 120.2(9) . .
O16 C127 In2 55.2(4) . 6_665
O15 C127 In2 59.8(4) . 6_665
C124 C127 In2 177.5(6) . 6_665
O21 C21 O22 117.4(5) . .
O21 C21 C22 122.9(5) . .
O22 C21 C22 119.7(5) . .
O21 C21 In1 58.8(3) . .
O22 C21 In1 58.6(3) . .
C22 C21 In1 177.2(5) . .
C23 C22 C27 119.4(5) . .
C23 C22 C21 120.7(5) . .
C27 C22 C21 119.9(5) . .
C24 C23 C22 121.4(6) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 119.4(6) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.1(5) . .
C26 C25 C28 119.3(5) . .
C24 C25 C28 121.6(6) . .
C27 C26 C25 121.6(6) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C22 119.0(6) . .
C26 C27 H27 120.5 . .
C22 C27 H27 120.5 . .
C213 C28 C29 121.9(5) . .
C213 C28 C25 118.8(6) . .
C29 C28 C25 119.3(5) . .
C28 C29 C210 118.9(6) . .
C28 C29 H29 120.6 . .
C210 C29 H29 120.6 . .
C211 C210 C29 119.0(6) . .
C211 C210 C214 119.8(6) . .
C29 C210 C214 121.1(6) . .
C212 C211 C210 121.5(6) . .
C212 C211 H211 119.2 . .
C210 C211 H211 119.2 . .
C211 C212 C213 118.3(5) . .
C211 C212 C221 120.3(5) . .
C213 C212 C221 121.4(5) . .
C28 C213 C212 120.2(6) . .
C28 C213 H213 119.9 . .
C212 C213 H213 119.9 . .
C215 C214 C219 120.0 . .
C215 C214 C210 118.6(5) . .
C219 C214 C210 121.3(5) . .
C216 C215 C214 120.0 . .
C216 C215 H215 120.0 . .
C214 C215 H215 120.0 . .
C215 C216 C217 120.0 . .
C215 C216 H216 120.0 . .
C217 C216 H216 120.0 . .
C218 C217 C216 120.0 . .
C218 C217 C220 117.8(6) . .
C216 C217 C220 122.2(6) . .
C219 C218 C217 120.0 . .
C219 C218 H218 120.0 . .
C217 C218 H218 120.0 . .
C218 C219 C214 120.0 . .
C218 C219 H219 120.0 . .
C214 C219 H219 120.0 . .
O23 C220 O24 125.8(10) . .
O23 C220 C217 124.3(8) . .
O24 C220 C217 108.8(10) . .
O23 C220 In2 67.7(6) . 9_655
O24 C220 In2 58.6(5) . 9_655
C217 C220 In2 167.0(7) . 9_655
C226 C221 C222 119.6(6) . .
C226 C221 C212 120.9(6) . .
C222 C221 C212 119.4(6) . .
C223 C222 C221 119.5(6) 5_545 .
C223 C222 H222 120.3 5_545 .
C221 C222 H222 120.3 . .
C222 C223 C224 120.7(6) 9_654 .
C222 C223 H223 119.7 9_654 .
C224 C223 H223 119.7 . .
C225 C224 C223 118.8(5) . .
C225 C224 C227 119.1(6) . .
C223 C224 C227 122.1(6) . .
C224 C225 C226 120.5(6) . 9_654
C224 C225 H225 119.7 . .
C226 C225 H225 119.7 9_654 .
C221 C226 C225 120.9(6) . 5_545
C221 C226 H226 119.6 . .
C225 C226 H226 119.6 5_545 .
O26 C227 O25 119.9(5) . .
O26 C227 C224 122.2(6) . .
O25 C227 C224 117.9(6) . .
O26 C227 In1 59.0(3) . .
O25 C227 In1 60.8(3) . .
C224 C227 In1 177.3(4) . .
O31 C31 O32 116.9(5) . .
O31 C31 C32 120.9(5) . .
O32 C31 C32 122.2(5) . .
O31 C31 In1 58.5(3) . .
O32 C31 In1 58.4(3) . .
C32 C31 In1 178.7(4) . .
C33 C32 C37 119.7(5) . .
C33 C32 C31 119.6(5) . .
C37 C32 C31 120.7(5) . .
C34 C33 C32 119.1(5) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 122.9(5) . .
C33 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C36 C35 C34 116.2(5) . .
C36 C35 C38 121.5(5) . .
C34 C35 C38 122.3(5) . .
C37 C36 C35 122.6(5) . .
C37 C36 H36 118.7 . .
C35 C36 H36 118.7 . .
C36 C37 C32 119.4(5) . .
C36 C37 H37 120.3 . .
C32 C37 H37 120.3 . .
C39 C38 C39 117.6(5) . 2_645
C39 C38 C35 122.4(4) . .
C39 C38 C35 119.8(4) 2_645 .
C38 C39 C38 122.3(5) . 3_765
C38 C39 H39 118.8 . .
C38 C39 H39 118.8 3_765 .
O41 C41 O42 120.5(6) . .
O41 C41 C42 122.3(5) . .
O42 C41 C42 117.1(5) . .
O41 C41 In2 59.8(3) . .
O42 C41 In2 61.3(4) . .
C42 C41 In2 169.0(6) . .
C43 C42 C47 120.0 . .
C43 C42 C41 119.4(4) . .
C47 C42 C41 120.3(4) . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 C48 120.1(5) . .
C44 C45 C48 119.9(5) . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 H47 120.0 . .
C42 C47 H47 120.0 . .
C49 C48 C49 119.0(9) 2_655 .
C49 C48 C45 121.9(8) 2_655 .
C49 C48 C45 118.8(8) . .
C48 C49 C48 121.0(9) 3_665 .
C48 C49 H49 119.5 3_665 .
C48 C49 H49 119.5 . .
C1S O1S C1S 119.5(4) 2_765 .
C1S O1S C1S 119.5(4) 2_765 3_675
C1S O1S C1S 119.5(4) . 3_675
C2S C1S O1S 103.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O12 2.237(4) .
In1 O32 2.254(4) .
In1 O31 2.258(4) .
In1 O26 2.259(4) .
In1 O22 2.268(4) .
In1 O21 2.273(4) .
In1 O25 2.297(4) .
In1 O11 2.307(4) .
In1 C227 2.631(6) .
In1 C31 2.645(5) .
In1 C21 2.653(6) .
In1 C11 2.665(6) .
In2 O16 2.169(5) 8_644
In2 O13 2.198(5) .
In2 O24 2.223(8) 5_544
In2 O41 2.232(5) .
In2 O42 2.263(6) .
In2 O15 2.267(7) 8_644
In2 O14 2.358(5) .
In2 O23 2.413(6) 5_544
In2 C41 2.581(7) .
In2 C220 2.603(9) 5_544
In2 C127 2.621(7) 8_644
In2 C120 2.631(7) .
O11 C11 1.285(7) .
O12 C11 1.268(7) .
O13 C120 1.258(8) .
O14 C120 1.260(8) .
O15 C127 1.281(10) .
O15 In2 2.266(7) 6_665
O16 C127 1.216(10) .
O16 In2 2.170(5) 6_665
O21 C21 1.246(6) .
O22 C21 1.270(6) .
O23 C220 1.133(11) .
O23 In2 2.413(6) 9_655
O24 C220 1.276(11) .
O24 In2 2.223(8) 9_655
O25 C227 1.324(7) .
O26 C227 1.234(7) .
O31 C31 1.281(6) .
O32 C31 1.285(6) .
O41 C41 1.248(2) .
O42 C41 1.251(2) .
C11 C12 1.459(6) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 C18 1.5055 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C113 1.3900 .
C18 C19 1.3902 .
C19 C110 1.3899 .
C19 H19 0.9300 .
C110 C111 1.3900 .
C110 C114 1.500(7) .
C111 C112 1.3902 .
C111 H111 0.9300 .
C112 C113 1.3900 .
C112 C121 1.490(5) .
C113 H113 0.9300 .
C114 C115 1.363(9) .
C114 C119 1.379(9) .
C115 C116 1.373(9) .
C115 H115 0.9300 .
C116 C117 1.380(9) .
C116 H116 0.9300 .
C117 C118 1.385(10) .
C117 C120 1.491(9) .
C118 C119 1.336(10) .
C118 H118 0.9300 .
C119 H119 0.9300 .
C121 C122 1.3900 .
C121 C126 1.3900 .
C122 C123 1.3900 .
C122 H122 0.9300 .
C123 C124 1.3900 .
C123 H123 0.9300 .
C124 C125 1.3900 .
C124 C127 1.439(8) .
C125 C126 1.3900 .
C125 H125 0.9300 .
C126 H126 0.9300 .
C127 In2 2.621(7) 6_665
C21 C22 1.462(7) .
C22 C23 1.384(8) .
C22 C27 1.392(8) .
C23 C24 1.375(8) .
C23 H23 0.9300 .
C24 C25 1.389(9) .
C24 H24 0.9300 .
C25 C26 1.389(9) .
C25 C28 1.520(7) .
C26 C27 1.377(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C213 1.364(8) .
C28 C29 1.378(8) .
C29 C210 1.402(8) .
C29 H29 0.9300 .
C210 C211 1.394(9) .
C210 C214 1.484(7) .
C211 C212 1.382(9) .
C211 H211 0.9300 .
C212 C213 1.402(8) .
C212 C221 1.487(8) .
C213 H213 0.9300 .
C214 C215 1.3900 .
C214 C219 1.3900 .
C215 C216 1.3900 .
C215 H215 0.9300 .
C216 C217 1.3900 .
C216 H216 0.9300 .
C217 C218 1.3900 .
C217 C220 1.573(11) .
C218 C219 1.3900 .
C218 H218 0.9300 .
C219 H219 0.9300 .
C220 In2 2.603(9) 9_655
C221 C226 1.351(8) .
C221 C222 1.395(9) .
C222 C223 1.387(8) 5_545
C222 H222 0.9300 .
C223 C222 1.387(8) 9_654
C223 C224 1.387(8) .
C223 H223 0.9300 .
C224 C225 1.372(8) .
C224 C227 1.476(8) .
C225 C226 1.390(8) 9_654
C225 H225 0.9300 .
C226 C225 1.390(8) 5_545
C226 H226 0.9300 .
C31 C32 1.465(7) .
C32 C33 1.393(7) .
C32 C37 1.403(7) .
C33 C34 1.354(7) .
C33 H33 0.9300 .
C34 C35 1.410(7) .
C34 H34 0.9300 .
C35 C36 1.390(7) .
C35 C38 1.476(7) .
C36 C37 1.360(7) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.371(7) .
C38 C39 1.393(6) 2_645
C39 C38 1.393(6) 3_765
C39 H39 0.9300 .
C41 C42 1.495(7) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 C48 1.521(8) .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.344(9) 2_655
C48 C49 1.398(10) .
C49 C48 1.344(9) 3_665
C49 H49 0.9300 .
O1W O4W 1.31(2) 12_557
O4W O1W 1.31(2) 11_557
O1S C1S 1.380(2) 2_765
O1S C1S 1.380(2) .
O1S C1S 1.380(2) 3_675
C1S C2S 1.380(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 -0.008 -0.005 0.431 43366 12060 ' '
