#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511963.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_4511963
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 H36 In2 O16'
_chemical_formula_weight         1386.65
_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                   44.2269(19)
_cell_length_b                   44.2269(19)
_cell_length_c                   42.519(2)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.1197
_cell_measurement_theta_min      2.1802
_cell_volume                     72026(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0764
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            426710
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12492
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         39806
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.2312
_refine_ls_R_factor_gt           0.0608
_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)+(0.0955P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                12977
_reflns_number_total             39806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC976960_revised.cif
_cod_data_source_block           yjp273_0mp
_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               4511963
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 0.426851(6) 0.137482(7) 0.373135(6) 0.07654(12) Uani 1 1 d . . .
In2 In 0.239050(8) 0.190000(7) 0.696381(7) 0.09574(14) Uani 1 1 d . . .
O11 O 0.39173(7) 0.15993(7) 0.37632(7) 0.1082(9) Uani 1 1 d . . .
O12 O 0.41851(8) 0.16201(7) 0.41895(7) 0.1112(9) Uani 1 1 d . . .
O13 O 0.27013(10) 0.19538(9) 0.65352(7) 0.1449(13) Uani 1 1 d . . .
O14 O 0.23831(10) 0.21982(8) 0.65072(7) 0.1177(11) Uani 1 1 d . . .
O15 O 0.29497(11) 0.22625(11) 0.71528(10) 0.214(2) Uani 1 1 d D . .
O16 O 0.25502(10) 0.23895(8) 0.72352(8) 0.1503(12) Uani 1 1 d D . .
O21 O 0.40457(8) 0.12716(7) 0.32436(6) 0.1027(9) Uani 1 1 d . . .
O22 O 0.44348(8) 0.11203(8) 0.33387(7) 0.1101(9) Uani 1 1 d D . .
O23 O 0.25807(10) 0.15273(10) 0.70776(10) 0.1752(15) Uani 1 1 d . . .
O24 O 0.22626(10) 0.15738(8) 0.74500(8) 0.1476(13) Uani 1 1 d . . .
O25 O 0.42700(9) 0.09782(7) 0.40602(7) 0.1165(10) Uani 1 1 d . . .
O26 O 0.37667(8) 0.08385(8) 0.38537(7) 0.1159(10) Uani 1 1 d . . .
O31 O 0.48271(7) 0.16326(8) 0.38746(8) 0.1143(10) Uani 1 1 d . . .
O32 O 0.46820(8) 0.19186(7) 0.35559(8) 0.1111(10) Uani 1 1 d . . .
O41 O 0.19773(9) 0.14183(9) 0.67227(10) 0.1552(15) Uani 1 1 d D . .
O42 O 0.18170(9) 0.17303(9) 0.70165(8) 0.1366(12) Uani 1 1 d D . .
C11 C 0.39800(12) 0.16892(10) 0.40375(13) 0.0916(13) Uani 1 1 d . . .
C12 C 0.38078(11) 0.18636(10) 0.41954(11) 0.0901(12) Uani 1 1 d . . .
C13 C 0.36100(12) 0.19557(11) 0.40281(10) 0.1052(14) Uani 1 1 d . . .
H13 H 0.3584 0.1909 0.3813 0.126 Uiso 1 1 calc R . .
C14 C 0.34403(12) 0.21208(11) 0.41658(10) 0.1109(14) Uani 1 1 d . . .
H14 H 0.3302 0.2179 0.4044 0.133 Uiso 1 1 calc R . .
C15 C 0.34819(12) 0.21964(11) 0.44865(10) 0.0987(13) Uani 1 1 d . . .
C16 C 0.36985(12) 0.21080(11) 0.46482(10) 0.1099(14) Uani 1 1 d . . .
H16 H 0.3736 0.2159 0.4862 0.132 Uiso 1 1 calc R . .
C17 C 0.38598(11) 0.19481(11) 0.45061(10) 0.0997(13) Uani 1 1 d . . .
H17 H 0.4006 0.1897 0.4623 0.120 Uiso 1 1 calc R . .
C18 C 0.33156(11) 0.23736(11) 0.46370(9) 0.0906(12) Uani 1 1 d . . .
C19 C 0.31962(11) 0.22926(10) 0.49383(10) 0.0987(13) Uani 1 1 d . . .
H19 H 0.3221 0.2123 0.5046 0.118 Uiso 1 1 calc R . .
C110 C 0.30370(11) 0.24584(11) 0.50892(9) 0.0976(13) Uani 1 1 d . . .
C111 C 0.30055(12) 0.27119(11) 0.49297(9) 0.1089(15) Uani 1 1 d . A .
H111 H 0.2903 0.2826 0.5029 0.131 Uiso 1 1 calc R . .
C112 C 0.31239(12) 0.28001(11) 0.46225(9) 0.1025(14) Uani 1 1 d . . .
C113 C 0.32798(11) 0.26329(12) 0.44830(9) 0.1034(13) Uani 1 1 d . A .
H113 H 0.3365 0.2694 0.4279 0.124 Uiso 1 1 calc R . .
C114 C 0.29132(8) 0.23765(7) 0.54272(5) 0.0997(13) Uani 1 1 d G . .
C115 C 0.26511(8) 0.24290(7) 0.55483(8) 0.1127(15) Uani 1 1 d G . .
H115 H 0.2544 0.2518 0.5420 0.135 Uiso 1 1 calc R . .
C116 C 0.25497(7) 0.23483(8) 0.58606(8) 0.1166(15) Uani 1 1 d G . .
H116 H 0.2374 0.2383 0.5942 0.140 Uiso 1 1 calc R . .
C117 C 0.27104(9) 0.22151(8) 0.60518(5) 0.1055(14) Uani 1 1 d G . .
C118 C 0.29725(9) 0.21626(8) 0.59307(7) 0.171(2) Uani 1 1 d G . .
H118 H 0.3080 0.2073 0.6059 0.205 Uiso 1 1 calc R . .
C119 C 0.30739(8) 0.22433(8) 0.56184(8) 0.1363(17) Uani 1 1 d GU . .
H119 H 0.3249 0.2208 0.5537 0.164 Uiso 1 1 calc R . .
C120 C 0.25977(14) 0.21281(13) 0.63838(11) 0.1048(15) Uani 1 1 d . . .
C121 C 0.3070(2) 0.3057(2) 0.4440(2) 0.108(6) Uiso 0.60 1 d PD A 1
C122 C 0.2739(2) 0.3019(2) 0.44113(18) 0.135(3) Uiso 0.60 1 d PD A 1
C123 C 0.26975(19) 0.32700(19) 0.42508(18) 0.135(3) Uiso 0.60 1 d PD A 1
C124 C 0.29898(16) 0.35522(18) 0.41184(15) 0.085(2) Uiso 0.60 1 d PD . 1
C125 C 0.33246(16) 0.35996(18) 0.41449(16) 0.116(2) Uiso 0.60 1 d PD A 1
C126 C 0.33577(18) 0.33428(17) 0.43051(16) 0.114(2) Uiso 0.60 1 d PD A 1
C21* C 0.3129(3) 0.3095(3) 0.4474(3) 0.084(7) Uiso 0.40 1 d PG A 2
C22* C 0.3212(3) 0.3409(4) 0.46198(19) 0.173(5) Uiso 0.40 1 d PG A 2
C23* C 0.3206(3) 0.3674(2) 0.4449(3) 0.194(6) Uiso 0.40 1 d PG A 2
C24* C 0.3115(3) 0.3625(3) 0.4133(3) 0.169(7) Uiso 0.40 1 d PG . 2
C25* C 0.3031(3) 0.3311(4) 0.39867(19) 0.257(9) Uiso 0.40 1 d PG A 2
C26* C 0.3038(3) 0.3046(3) 0.4157(3) 0.180(6) Uiso 0.40 1 d PG A 2
C127 C 0.28609(12) 0.24690(15) 0.72598(14) 0.139(2) Uani 1 1 d DU . .
C21 C 0.42382(11) 0.11546(10) 0.31488(9) 0.0907(12) Uani 1 1 d D . .
C22 C 0.42257(11) 0.10568(11) 0.28120(10) 0.0931(12) Uani 1 1 d . . .
C23 C 0.44369(11) 0.09370(10) 0.27013(10) 0.1011(13) Uani 1 1 d . . .
H23 H 0.4577 0.0901 0.2841 0.121 Uiso 1 1 calc R . .
C24 C 0.44454(11) 0.08680(11) 0.23837(11) 0.1089(14) Uani 1 1 d . . .
H24 H 0.4602 0.0802 0.2310 0.131 Uiso 1 1 calc R . .
C25 C 0.42191(11) 0.08972(11) 0.21755(10) 0.0973(13) Uani 1 1 d . . .
C26 C 0.40156(11) 0.10304(12) 0.22928(11) 0.1140(14) Uani 1 1 d . . .
H26 H 0.3874 0.1069 0.2156 0.137 Uiso 1 1 calc R . .
C27 C 0.40193(12) 0.11068(11) 0.26092(11) 0.1071(14) Uani 1 1 d . . .
H27 H 0.3879 0.1193 0.2683 0.129 Uiso 1 1 calc R . .
C28 C 0.42116(11) 0.08107(11) 0.18375(9) 0.0925(12) Uani 1 1 d . . .
C29 C 0.45044(10) 0.08636(11) 0.16807(9) 0.1006(13) Uani 1 1 d . . .
H29 H 0.4718 0.0970 0.1785 0.121 Uiso 1 1 calc R . .
C210 C 0.44905(11) 0.07613(11) 0.13677(9) 0.0955(13) Uani 1 1 d . . .
C211 C 0.41740(12) 0.06059(11) 0.12214(9) 0.1023(13) Uani 1 1 d . . .
H211 H 0.4161 0.0537 0.1013 0.123 Uiso 1 1 calc R . .
C212 C 0.38740(11) 0.05465(11) 0.13687(10) 0.0960(13) Uani 1 1 d . . .
C213 C 0.38975(11) 0.06482(11) 0.16740(10) 0.0988(13) Uani 1 1 d . . .
H213 H 0.3695 0.0607 0.1777 0.119 Uiso 1 1 calc R . .
C214 C 0.48142(8) 0.08228(9) 0.12037(7) 0.1046(13) Uani 1 1 d G . .
C215 C 0.51494(10) 0.10037(9) 0.13282(6) 0.1354(18) Uani 1 1 d G . .
H215 H 0.5186 0.1108 0.1525 0.162 Uiso 1 1 calc R . .
C216 C 0.54296(7) 0.10291(9) 0.11582(9) 0.1382(19) Uani 1 1 d G . .
H216 H 0.5654 0.1150 0.1241 0.166 Uiso 1 1 calc R . .
C217 C 0.53747(10) 0.08736(10) 0.08638(8) 0.1298(18) Uani 1 1 d G . .
C218 C 0.50394(12) 0.06927(10) 0.07393(7) 0.252(4) Uani 1 1 d GU . .
H218 H 0.5003 0.0589 0.0542 0.302 Uiso 1 1 calc R . .
C219 C 0.47592(8) 0.06673(9) 0.09093(8) 0.217(3) Uani 1 1 d GU . .
H219 H 0.4535 0.0546 0.0826 0.260 Uiso 1 1 calc R . .
C220 C 0.24392(16) 0.14438(16) 0.73543(15) 0.139(2) Uani 1 1 d U . .
C221 C 0.35303(6) 0.03606(8) 0.11966(6) 0.0991(13) Uani 1 1 d G . .
C222 C 0.32833(9) 0.04634(7) 0.12412(6) 0.1104(14) Uani 1 1 d G . .
H222 H 0.3330 0.0646 0.1378 0.132 Uiso 1 1 calc R . .
C223 C 0.29668(8) 0.02934(9) 0.10817(7) 0.1148(15) Uani 1 1 d G . .
H223 H 0.2802 0.0362 0.1112 0.138 Uiso 1 1 calc R . .
C224 C 0.28973(6) 0.00206(8) 0.08776(7) 0.0920(12) Uani 1 1 d G . .
C225 C 0.31443(9) -0.00821(7) 0.08330(6) 0.1115(14) Uani 1 1 d G . .
H225 H 0.3098 -0.0265 0.0696 0.134 Uiso 1 1 calc R . .
C226 C 0.34608(7) 0.00879(9) 0.09924(7) 0.1138(15) Uani 1 1 d G . .
H226 H 0.3626 0.0019 0.0963 0.137 Uiso 1 1 calc R . .
C227 C 0.39493(14) 0.07725(12) 0.40278(11) 0.0918(13) Uani 1 1 d . . .
C31 C 0.49138(11) 0.19051(13) 0.37073(13) 0.0986(14) Uani 1 1 d . . .
C32 C 0.52750(6) 0.21983(6) 0.37147(7) 0.0960(12) Uani 1 1 d G . .
C33 C 0.55220(8) 0.21736(6) 0.38981(6) 0.1212(15) Uani 1 1 d GU . .
H33 H 0.5460 0.1970 0.4009 0.145 Uiso 1 1 calc R . .
C34 C 0.58613(7) 0.24534(8) 0.39151(6) 0.1131(14) Uani 1 1 d GU . .
H34 H 0.6027 0.2437 0.4038 0.136 Uiso 1 1 calc R . .
C35 C 0.59537(6) 0.27581(6) 0.37487(7) 0.1082(13) Uani 1 1 d GU . .
C36 C 0.57068(8) 0.27828(6) 0.35653(6) 0.1092(13) Uani 1 1 d GU . .
H36 H 0.5769 0.2987 0.3454 0.131 Uiso 1 1 calc R . .
C37 C 0.53674(7) 0.25030(8) 0.35484(6) 0.1129(14) Uani 1 1 d GU . .
H37 H 0.5202 0.2520 0.3426 0.136 Uiso 1 1 calc R . .
C38 C 0.63222(12) 0.30582(13) 0.37611(10) 0.1146(14) Uani 1 1 d U . .
C39 C 0.66028(13) 0.29903(12) 0.37685(9) 0.1131(14) Uani 1 1 d U . .
H39 H 0.6558 0.2762 0.3778 0.136 Uiso 1 1 calc R . .
C41 C 0.17524(13) 0.14671(12) 0.68565(11) 0.1243(18) Uani 1 1 d D . .
C42 C 0.13709(9) 0.11755(10) 0.68242(10) 0.163(2) Uani 1 1 d G . .
C43 C 0.11051(13) 0.11848(10) 0.69907(9) 0.172(2) Uani 1 1 d GU . .
H43 H 0.1154 0.1379 0.7112 0.207 Uiso 1 1 calc R . .
C44 C 0.07662(11) 0.09040(13) 0.69753(10) 0.214(3) Uani 1 1 d G . .
H44 H 0.0588 0.0910 0.7087 0.256 Uiso 1 1 calc R . .
C45 C 0.06929(9) 0.06140(11) 0.67935(11) 0.183(2) Uani 1 1 d GU . .
C46 C 0.09586(13) 0.06048(10) 0.66270(8) 0.184(2) Uani 1 1 d GU . .
H46 H 0.0910 0.0411 0.6505 0.221 Uiso 1 1 calc R . .
C47 C 0.12976(11) 0.08855(13) 0.66423(8) 0.180(2) Uani 1 1 d GU . .
H47 H 0.1475 0.0879 0.6531 0.216 Uiso 1 1 calc R . .
C48 C 0.0327(2) 0.0288(2) 0.67789(16) 0.188(2) Uani 1 1 d DU . .
C49 C 0.0292(2) -0.0042(3) 0.68000(16) 0.208(3) Uani 1 1 d DU . .
H49 H 0.0486 -0.0070 0.6827 0.250 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'
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
O31 In1 O11 126.72(11) . .
O31 In1 O21 128.26(11) . .
O11 In1 O21 79.25(11) . .
O31 In1 O25 78.10(12) . .
O11 In1 O25 125.83(11) . .
O21 In1 O25 126.10(11) . .
O31 In1 O32 56.95(11) . .
O11 In1 O32 85.46(11) . .
O21 In1 O32 87.23(11) . .
O25 In1 O32 135.04(12) . .
O31 In1 O22 84.59(11) . .
O11 In1 O22 135.93(12) . .
O21 In1 O22 56.75(10) . .
O25 In1 O22 86.78(11) . .
O32 In1 O22 89.69(10) . .
O31 In1 O12 85.81(11) . .
O11 In1 O12 55.77(10) . .
O21 In1 O12 134.98(11) . .
O25 In1 O12 84.66(11) . .
O32 In1 O12 90.71(10) . .
O22 In1 O12 168.27(12) . .
O31 In1 O26 134.44(13) . .
O11 In1 O26 85.38(12) . .
O21 In1 O26 84.40(11) . .
O25 In1 O26 56.34(10) . .
O32 In1 O26 168.59(12) . .
O22 In1 O26 92.18(11) . .
O12 In1 O26 89.73(10) . .
O31 In1 C227 106.48(16) . .
O11 In1 C227 106.35(13) . .
O21 In1 C227 106.16(13) . .
O25 In1 C227 28.38(12) . .
O32 In1 C227 163.40(15) . .
O22 In1 C227 89.62(12) . .
O12 In1 C227 86.65(11) . .
O26 In1 C227 27.96(11) . .
O31 In1 C31 29.00(12) . .
O11 In1 C31 106.97(13) . .
O21 In1 C31 108.36(14) . .
O25 In1 C31 107.10(16) . .
O32 In1 C31 27.95(12) . .
O22 In1 C31 86.50(12) . .
O12 In1 C31 88.37(12) . .
O26 In1 C31 163.44(16) . .
C227 In1 C31 135.48(19) . .
O31 In1 C21 106.50(12) . .
O11 In1 C21 107.67(13) . .
O21 In1 C21 28.54(9) . .
O25 In1 C21 108.38(12) . .
O32 In1 C21 87.05(11) . .
O22 In1 C21 28.26(6) . .
O12 In1 C21 163.43(12) . .
O26 In1 C21 89.27(11) . .
C227 In1 C21 99.98(13) . .
C31 In1 C21 97.14(13) . .
O31 In1 C11 107.39(13) . .
O11 In1 C11 27.19(12) . .
O21 In1 C11 106.44(15) . .
O25 In1 C11 107.10(14) . .
O32 In1 C11 87.16(11) . .
O22 In1 C11 163.05(15) . .
O12 In1 C11 28.59(11) . .
O26 In1 C11 87.79(12) . .
C227 In1 C11 98.08(13) . .
C31 In1 C11 98.23(13) . .
C21 In1 C11 134.84(16) . .
O13 In2 O16 116.16(13) . .
O13 In2 O41 83.89(14) . .
O16 In2 O41 150.33(14) . .
O13 In2 O23 79.44(14) . .
O16 In2 O23 123.18(14) . .
O41 In2 O23 80.08(15) . .
O13 In2 O42 130.23(13) . .
O16 In2 O42 91.66(14) . .
O41 In2 O42 59.06(11) . .
O23 In2 O42 120.21(12) . .
O13 In2 O15 79.71(14) . .
O16 In2 O15 55.89(14) . .
O41 In2 O15 153.68(16) . .
O23 In2 O15 76.78(17) . .
O42 In2 O15 145.58(15) . .
O13 In2 O14 56.32(12) . .
O16 In2 O14 88.24(12) . .
O41 In2 O14 85.55(13) . .
O23 In2 O14 134.69(14) . .
O42 In2 O14 86.59(12) . .
O15 In2 O14 101.96(15) . .
O13 In2 O24 135.39(14) . .
O16 In2 O24 90.17(12) . .
O41 In2 O24 89.29(13) . .
O23 In2 O24 55.97(13) . .
O42 In2 O24 80.15(12) . .
O15 In2 O24 88.09(14) . .
O14 In2 O24 166.59(13) . .
O13 In2 C41 109.17(13) . .
O16 In2 C41 121.19(14) . .
O41 In2 C41 29.62(7) . .
O23 In2 C41 99.69(15) . .
O42 In2 C41 29.54(7) . .
O15 In2 C41 169.89(16) . .
O14 In2 C41 87.29(15) . .
O24 In2 C41 82.15(14) . .
O13 In2 C127 97.93(15) . .
O16 In2 C127 27.84(8) . .
O41 In2 C127 178.02(15) . .
O23 In2 C127 100.98(15) . .
O42 In2 C127 119.01(14) . .
O15 In2 C127 28.08(8) . .
O14 In2 C127 94.81(14) . .
O24 In2 C127 89.94(15) . .
C41 In2 C127 148.42(14) . .
O13 In2 C120 28.13(13) . .
O16 In2 C120 103.31(15) . .
O41 In2 C120 84.19(15) . .
O23 In2 C120 107.15(17) . .
O42 In2 C120 109.56(15) . .
O15 In2 C120 90.74(16) . .
O14 In2 C120 28.19(12) . .
O24 In2 C120 162.85(16) . .
C41 In2 C120 99.36(16) . .
C127 In2 C120 97.04(16) . .
O13 In2 C220 107.92(17) . .
O16 In2 C220 107.56(16) . .
O41 In2 C220 84.43(16) . .
O23 In2 C220 28.50(14) . .
O42 In2 C220 100.70(16) . .
O15 In2 C220 81.24(18) . .
O14 In2 C220 162.22(16) . .
O24 In2 C220 27.48(13) . .
C41 In2 C220 91.19(17) . .
C127 In2 C220 95.71(17) . .
C120 In2 C220 135.6(2) . .
C11 O11 In1 96.2(3) . .
C11 O12 In1 89.2(3) . .
C120 O13 In2 95.2(3) . .
C120 O14 In2 89.0(3) . .
C127 O15 In2 90.9(4) . .
C127 O16 In2 95.0(4) . .
C21 O21 In1 93.5(2) . .
C21 O22 In1 89.9(3) . .
C220 O23 In2 95.8(4) . .
C220 O24 In2 89.0(4) . .
C227 O25 In1 93.1(3) . .
C227 O26 In1 88.4(3) . .
C31 O31 In1 93.6(3) . .
C31 O32 In1 91.5(3) . .
C41 O41 In2 88.2(3) . .
C41 O42 In2 87.2(3) . .
O11 C11 O12 118.8(4) . .
O11 C11 C12 120.6(5) . .
O12 C11 C12 120.5(5) . .
O11 C11 In1 56.6(2) . .
O12 C11 In1 62.3(2) . .
C12 C11 In1 177.2(4) . .
C13 C12 C17 118.6(4) . .
C13 C12 C11 120.0(4) . .
C17 C12 C11 121.4(5) . .
C12 C13 C14 122.3(4) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C15 C14 C13 119.3(4) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 116.4(4) . .
C16 C15 C18 122.5(4) . .
C14 C15 C18 121.0(4) . .
C17 C16 C15 122.6(4) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C12 C17 C16 120.6(4) . .
C12 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C113 117.9(4) . .
C19 C18 C15 120.2(4) . .
C113 C18 C15 121.9(4) . .
C18 C19 C110 121.5(4) . .
C18 C19 H19 119.2 . .
C110 C19 H19 119.2 . .
C111 C110 C19 118.9(4) . .
C111 C110 C114 119.4(4) . .
C19 C110 C114 121.7(4) . .
C110 C111 C112 121.0(4) . .
C110 C111 H111 119.5 . .
C112 C111 H111 119.5 . .
C113 C112 C111 118.4(4) . .
C113 C112 C21* 121.0(5) . .
C111 C112 C21* 120.0(5) . .
C113 C112 C121 120.0(5) . .
C111 C112 C121 121.5(5) . .
C21* C112 C121 10.5(6) . .
C112 C113 C18 122.2(4) . .
C112 C113 H113 118.9 . .
C18 C113 H113 118.9 . .
C115 C114 C119 120.0 . .
C115 C114 C110 122.9(3) . .
C119 C114 C110 117.1(3) . .
C114 C115 C116 120.0 . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 C120 119.4(4) . .
C118 C117 C120 120.6(4) . .
C117 C118 C119 120.0 . .
C117 C118 H118 120.0 . .
C119 C118 H118 120.0 . .
C118 C119 C114 120.0 . .
C118 C119 H119 120.0 . .
C114 C119 H119 120.0 . .
O14 C120 O13 119.5(5) . .
O14 C120 C117 122.2(5) . .
O13 C120 C117 118.0(5) . .
O14 C120 In2 62.8(3) . .
O13 C120 In2 56.7(2) . .
C117 C120 In2 173.2(4) . .
C122 C121 C126 120.2(8) . .
C122 C121 C112 120.9(6) . .
C126 C121 C112 118.9(7) . .
C121 C122 C123 119.7(8) . .
C124 C123 C122 118.7(7) . .
C123 C124 C125 123.0(7) . .
C123 C124 C127 118.7(6) . 9_554
C125 C124 C127 118.3(6) . 9_554
C124 C125 C126 117.0(6) . .
C121 C126 C125 121.3(7) . .
C22* C21* C26* 120.0 . .
C22* C21* C112 125.7(10) . .
C26* C21* C112 114.3(10) . .
C23* C22* C21* 120.0 . .
C22* C23* C24* 120.0 . .
C23* C24* C25* 120.0 . .
C23* C24* C127 128.3(10) . 9_554
C25* C24* C127 107.2(10) . 9_554
C26* C25* C24* 120.0 . .
C25* C26* C21* 120.0 . .
O16 C127 O15 118.1(6) . .
O16 C127 C124 122.1(5) . 5
O15 C127 C124 119.1(4) . 5
O16 C127 C24* 105(4) . 5
O15 C127 C24* 136(4) . 5
C124 C127 C24* 17(4) 5 5
O16 C127 In2 57.2(3) . .
O15 C127 In2 61.0(3) . .
C124 C127 In2 175.0(4) 5 .
C24* C127 In2 162(4) 5 .
O22 C21 O21 119.7(4) . .
O22 C21 C22 120.9(4) . .
O21 C21 C22 119.4(4) . .
O22 C21 In1 61.9(2) . .
O21 C21 In1 58.0(2) . .
C22 C21 In1 175.6(3) . .
C27 C22 C23 119.5(4) . .
C27 C22 C21 119.7(4) . .
C23 C22 C21 120.7(4) . .
C22 C23 C24 121.2(4) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 119.9(4) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 117.3(4) . .
C24 C25 C28 121.2(4) . .
C26 C25 C28 121.4(4) . .
C27 C26 C25 121.4(4) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C22 C27 C26 120.4(4) . .
C22 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C213 117.4(4) . .
C29 C28 C25 122.1(4) . .
C213 C28 C25 120.4(4) . .
C28 C29 C210 121.6(4) . .
C28 C29 H29 119.2 . .
C210 C29 H29 119.2 . .
C211 C210 C29 117.8(4) . .
C211 C210 C214 122.0(4) . .
C29 C210 C214 120.3(4) . .
C210 C211 C212 122.7(4) . .
C210 C211 H211 118.6 . .
C212 C211 H211 118.6 . .
C213 C212 C211 117.8(4) . .
C213 C212 C221 122.2(4) . .
C211 C212 C221 119.9(4) . .
C212 C213 C28 122.7(4) . .
C212 C213 H213 118.7 . .
C28 C213 H213 118.7 . .
C215 C214 C219 120.0 . .
C215 C214 C210 125.3(3) . .
C219 C214 C210 114.6(3) . .
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 120.2(4) . 6_554
C216 C217 C220 119.8(4) . 6_554
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 . .
O24 C220 O23 119.3(6) . .
O24 C220 C217 122(2) . 8_545
O23 C220 C217 118(2) . 8_545
O24 C220 In2 63.5(3) . .
O23 C220 In2 55.7(3) . .
C217 C220 In2 173(2) 8_545 .
C222 C221 C226 120.0 . .
C222 C221 C212 119.9(3) . .
C226 C221 C212 120.1(3) . .
C221 C222 C223 120.0 . .
C221 C222 H222 120.0 . .
C223 C222 H222 120.0 . .
C224 C223 C222 120.0 . .
C224 C223 H223 120.0 . .
C222 C223 H223 120.0 . .
C225 C224 C223 120.0 . .
C225 C224 C227 119.5(3) . 8_544
C223 C224 C227 120.4(3) . 8_544
C224 C225 C226 120.0 . .
C224 C225 H225 120.0 . .
C226 C225 H225 120.0 . .
C225 C226 C221 120.0 . .
C225 C226 H226 120.0 . .
C221 C226 H226 120.0 . .
O26 C227 O25 122.1(5) . .
O26 C227 C224 120.4(10) . 6
O25 C227 C224 117.5(10) . 6
O26 C227 In1 63.6(3) . .
O25 C227 In1 58.5(2) . .
C224 C227 In1 175.9(9) 6 .
O32 C31 O31 117.9(4) . .
O32 C31 C32 122.0(5) . .
O31 C31 C32 120.0(4) . .
O32 C31 In1 60.6(2) . .
O31 C31 In1 57.4(2) . .
C32 C31 In1 176.5(4) . .
C33 C32 C37 120.0 . .
C33 C32 C31 119.5(3) . .
C37 C32 C31 120.5(3) . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 C38 120.1(3) . .
C36 C35 C38 119.9(3) . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
C39 C38 C39 120.1(5) 3_665 .
C39 C38 C35 120.4(5) 3_665 .
C39 C38 C35 119.5(5) . .
C38 C39 C38 119.8(5) 2_655 .
C38 C39 H39 120.1 2_655 .
C38 C39 H39 120.1 . .
O42 C41 O41 125.1(5) . .
O42 C41 C42 118.3(4) . .
O41 C41 C42 116.6(4) . .
O42 C41 In2 63.3(3) . .
O41 C41 In2 62.2(3) . .
C42 C41 In2 172.6(3) . .
C43 C42 C47 120.0 . .
C43 C42 C41 121.4(4) . .
C47 C42 C41 118.4(4) . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 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 117.4(5) . .
C44 C45 C48 122.6(5) . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 C42 120.0 . .
C46 C47 H47 120.0 . .
C42 C47 H47 120.0 . .
C49 C48 C49 121.5(9) 2 .
C49 C48 C45 117.9(9) 2 .
C49 C48 C45 119.6(9) . .
C48 C49 C48 117.7(9) 3 .
C48 C49 H49 121.2 3 .
C48 C49 H49 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O31 2.226(3) .
In1 O11 2.227(3) .
In1 O21 2.243(3) .
In1 O25 2.246(3) .
In1 O32 2.299(3) .
In1 O22 2.329(3) .
In1 O12 2.347(3) .
In1 O26 2.358(3) .
In1 C227 2.630(5) .
In1 C31 2.639(4) .
In1 C21 2.640(4) .
In1 C11 2.651(4) .
In2 O13 2.222(3) .
In2 O16 2.234(3) .
In2 O41 2.244(3) .
In2 O23 2.246(4) .
In2 O42 2.268(4) .
In2 O15 2.317(4) .
In2 O14 2.356(3) .
In2 O24 2.421(3) .
In2 C41 2.537(5) .
In2 C127 2.648(6) .
In2 C120 2.649(5) .
In2 C220 2.704(7) .
O11 C11 1.219(5) .
O12 C11 1.269(5) .
O13 C120 1.254(5) .
O14 C120 1.251(5) .
O15 C127 1.2462(19) .
O16 C127 1.2413(19) .
O21 C21 1.264(4) .
O22 C21 1.2501(19) .
O23 C220 1.296(6) .
O24 C220 1.248(6) .
O25 C227 1.252(5) .
O26 C227 1.233(5) .
O31 C31 1.282(5) .
O32 C31 1.237(5) .
O41 C41 1.2543(19) .
O42 C41 1.2521(19) .
C11 C12 1.488(5) .
C12 C13 1.339(5) .
C12 C17 1.361(5) .
C13 C14 1.410(5) .
C13 H13 0.9300 .
C14 C15 1.394(5) .
C14 H14 0.9300 .
C15 C16 1.385(5) .
C15 C18 1.463(5) .
C16 C17 1.371(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.363(5) .
C18 C113 1.397(5) .
C19 C110 1.400(5) .
C19 H19 0.9300 .
C110 C111 1.376(5) .
C110 C114 1.516(4) .
C111 C112 1.389(5) .
C111 H111 0.9300 .
C112 C113 1.372(5) .
C112 C21* 1.441(9) .
C112 C121 1.491(9) .
C113 H113 0.9300 .
C114 C115 1.3900 .
C114 C119 1.3900 .
C115 C116 1.3900 .
C115 H115 0.9300 .
C116 C117 1.3900 .
C116 H116 0.9300 .
C117 C118 1.3900 .
C117 C120 1.482(5) .
C118 C119 1.3900 .
C118 H118 0.9300 .
C119 H119 0.9300 .
C121 C122 1.391(2) .
C121 C126 1.393(2) .
C122 C123 1.392(2) .
C123 C124 1.390(2) .
C124 C125 1.392(2) .
C124 C127 1.486(7) 9_554
C125 C126 1.394(2) .
C21* C22* 1.3900 .
C21* C26* 1.3900 .
C22* C23* 1.3900 .
C23* C24* 1.3900 .
C24* C25* 1.3900 .
C24* C127 1.618(10) 9_554
C25* C26* 1.3900 .
C127 C124 1.486(7) 5
C127 C24* 1.62(8) 5
C21 C22 1.489(5) .
C22 C27 1.352(5) .
C22 C23 1.367(5) .
C23 C24 1.389(5) .
C23 H23 0.9300 .
C24 C25 1.390(5) .
C24 H24 0.9300 .
C25 C26 1.391(5) .
C25 C28 1.483(5) .
C26 C27 1.385(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.369(5) .
C28 C213 1.390(5) .
C29 C210 1.397(5) .
C29 H29 0.9300 .
C210 C211 1.363(5) .
C210 C214 1.490(4) .
C211 C212 1.368(5) .
C211 H211 0.9300 .
C212 C213 1.360(5) .
C212 C221 1.507(4) .
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 1.473(7) 6_554
C218 C219 1.3900 .
C218 H218 0.9300 .
C219 H219 0.9300 .
C220 C217 1.47(4) 8_545
C221 C222 1.3900 .
C221 C226 1.3900 .
C222 C223 1.3900 .
C222 H222 0.9300 .
C223 C224 1.3900 .
C223 H223 0.9300 .
C224 C225 1.3900 .
C224 C227 1.506(5) 8_544
C225 C226 1.3900 .
C225 H225 0.9300 .
C226 H226 0.9300 .
C227 C224 1.506(18) 6
C31 C32 1.471(4) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 C38 1.502(5) .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.378(5) 3_665
C38 C39 1.416(5) .
C39 C38 1.378(5) 2_655
C39 H39 0.9300 .
C41 C42 1.534(5) .
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 1.538(7) .
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.378(7) 2
C48 C49 1.3936(19) .
C49 C48 1.378(7) 3
C49 H49 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O31 In1 O11 C11 -50.5(3) . .
O21 In1 O11 C11 179.3(3) . .
O25 In1 O11 C11 52.3(3) . .
O32 In1 O11 C11 -92.6(3) . .
O22 In1 O11 C11 -177.5(2) . .
O12 In1 O11 C11 1.3(3) . .
O26 In1 O11 C11 94.2(3) . .
C227 In1 O11 C11 75.5(3) . .
C31 In1 O11 C11 -74.6(3) . .
C21 In1 O11 C11 -178.1(3) . .
O31 In1 O12 C11 139.5(3) . .
O11 In1 O12 C11 -1.3(2) . .
O21 In1 O12 C11 -4.1(3) . .
O25 In1 O12 C11 -142.1(3) . .
O32 In1 O12 C11 82.7(3) . .
O22 In1 O12 C11 174.7(4) . .
O26 In1 O12 C11 -85.9(3) . .
C227 In1 O12 C11 -113.7(3) . .
C31 In1 O12 C11 110.6(3) . .
C21 In1 O12 C11 0.7(5) . .
O16 In2 O13 C120 -68.0(3) . .
O41 In2 O13 C120 89.1(3) . .
O23 In2 O13 C120 170.1(3) . .
O42 In2 O13 C120 49.3(4) . .
O15 In2 O13 C120 -111.6(3) . .
O14 In2 O13 C120 0.4(3) . .
O24 In2 O13 C120 171.9(3) . .
C41 In2 O13 C120 73.4(3) . .
C127 In2 O13 C120 -90.1(3) . .
C220 In2 O13 C120 171.2(3) . .
O13 In2 O14 C120 -0.4(3) . .
O16 In2 O14 C120 123.0(3) . .
O41 In2 O14 C120 -86.0(3) . .
O23 In2 O14 C120 -14.7(4) . .
O42 In2 O14 C120 -145.2(3) . .
O15 In2 O14 C120 68.5(3) . .
O24 In2 O14 C120 -153.7(4) . .
C41 In2 O14 C120 -115.6(3) . .
C127 In2 O14 C120 95.9(3) . .
C220 In2 O14 C120 -30.2(7) . .
O13 In2 O15 C127 129.7(4) . .
O16 In2 O15 C127 -2.0(4) . .
O41 In2 O15 C127 -178.0(4) . .
O23 In2 O15 C127 -148.9(4) . .
O42 In2 O15 C127 -24.0(5) . .
O14 In2 O15 C127 77.6(4) . .
O24 In2 O15 C127 -93.5(4) . .
C41 In2 O15 C127 -78.3(11) . .
C120 In2 O15 C127 103.7(4) . .
C220 In2 O15 C127 -120.2(4) . .
O13 In2 O16 C127 -53.1(4) . .
O41 In2 O16 C127 178.4(3) . .
O23 In2 O16 C127 41.4(4) . .
O42 In2 O16 C127 169.7(3) . .
O15 In2 O16 C127 2.0(4) . .
O14 In2 O16 C127 -103.8(4) . .
O24 In2 O16 C127 89.6(4) . .
C41 In2 O16 C127 170.5(3) . .
C120 In2 O16 C127 -79.7(4) . .
C220 In2 O16 C127 67.9(4) . .
O31 In1 O21 C21 46.1(3) . .
O11 In1 O21 C21 174.8(2) . .
O25 In1 O21 C21 -58.4(3) . .
O32 In1 O21 C21 88.9(2) . .
O22 In1 O21 C21 -2.5(2) . .
O12 In1 O21 C21 177.2(2) . .
O26 In1 O21 C21 -98.8(2) . .
C227 In1 O21 C21 -81.1(3) . .
C31 In1 O21 C21 70.4(3) . .
C11 In1 O21 C21 175.1(2) . .
O31 In1 O22 C21 -141.2(3) . .
O11 In1 O22 C21 -1.2(3) . .
O21 In1 O22 C21 2.5(2) . .
O25 In1 O22 C21 140.5(3) . .
O32 In1 O22 C21 -84.3(3) . .
O12 In1 O22 C21 -176.4(4) . .
O26 In1 O22 C21 84.4(3) . .
C227 In1 O22 C21 112.2(3) . .
C31 In1 O22 C21 -112.1(3) . .
C11 In1 O22 C21 -5.2(5) . .
O13 In2 O23 C220 177.8(4) . .
O16 In2 O23 C220 63.3(4) . .
O41 In2 O23 C220 -96.6(4) . .
O42 In2 O23 C220 -51.5(4) . .
O15 In2 O23 C220 96.0(4) . .
O14 In2 O23 C220 -170.2(3) . .
O24 In2 O23 C220 -0.7(3) . .
C41 In2 O23 C220 -74.3(4) . .
C127 In2 O23 C220 81.7(4) . .
C120 In2 O23 C220 -177.3(3) . .
O13 In2 O24 C220 -1.3(4) . .
O16 In2 O24 C220 -130.4(3) . .
O41 In2 O24 C220 79.2(3) . .
O23 In2 O24 C220 0.8(3) . .
O42 In2 O24 C220 137.9(3) . .
O15 In2 O24 C220 -74.6(4) . .
O14 In2 O24 C220 146.5(5) . .
C41 In2 O24 C220 108.1(3) . .
C127 In2 O24 C220 -102.6(3) . .
C120 In2 O24 C220 11.8(6) . .
O31 In1 O25 C227 179.7(3) . .
O11 In1 O25 C227 52.7(3) . .
O21 In1 O25 C227 -51.3(3) . .
O32 In1 O25 C227 178.5(2) . .
O22 In1 O25 C227 -95.2(3) . .
O12 In1 O25 C227 92.9(3) . .
O26 In1 O25 C227 -0.4(2) . .
C31 In1 O25 C227 179.5(2) . .
C21 In1 O25 C227 -76.7(3) . .
C11 In1 O25 C227 74.9(3) . .
O31 In1 O26 C227 0.5(3) . .
O11 In1 O26 C227 -139.0(3) . .
O21 In1 O26 C227 141.4(3) . .
O25 In1 O26 C227 0.4(3) . .
O32 In1 O26 C227 -175.6(5) . .
O22 In1 O26 C227 85.1(3) . .
O12 In1 O26 C227 -83.4(3) . .
C31 In1 O26 C227 0.0(6) . .
C21 In1 O26 C227 113.2(3) . .
C11 In1 O26 C227 -111.9(3) . .
O11 In1 O31 C31 -53.5(3) . .
O21 In1 O31 C31 53.5(3) . .
O25 In1 O31 C31 -179.6(3) . .
O32 In1 O31 C31 -0.6(3) . .
O22 In1 O31 C31 92.5(3) . .
O12 In1 O31 C31 -94.2(3) . .
O26 In1 O31 C31 -179.7(2) . .
C227 In1 O31 C31 -179.5(3) . .
C21 In1 O31 C31 74.5(3) . .
C11 In1 O31 C31 -75.2(3) . .
O31 In1 O32 C31 0.6(3) . .
O11 In1 O32 C31 140.7(3) . .
O21 In1 O32 C31 -139.8(3) . .
O25 In1 O32 C31 2.0(3) . .
O22 In1 O32 C31 -83.1(3) . .
O12 In1 O32 C31 85.2(3) . .
O26 In1 O32 C31 177.4(5) . .
C227 In1 O32 C31 4.5(5) . .
C21 In1 O32 C31 -111.3(3) . .
C11 In1 O32 C31 113.5(3) . .
O13 In2 O41 C41 -148.9(4) . .
O16 In2 O41 C41 -13.8(5) . .
O23 In2 O41 C41 130.8(4) . .
O42 In2 O41 C41 -3.7(3) . .
O15 In2 O41 C41 159.5(4) . .
O14 In2 O41 C41 -92.4(3) . .
O24 In2 O41 C41 75.3(3) . .
C127 In2 O41 C41 8(5) . .
C120 In2 O41 C41 -120.6(4) . .
C220 In2 O41 C41 102.3(4) . .
O13 In2 O42 C41 51.6(4) . .
O16 In2 O42 C41 178.7(3) . .
O41 In2 O42 C41 3.7(3) . .
O23 In2 O42 C41 -50.8(4) . .
O15 In2 O42 C41 -163.2(3) . .
O14 In2 O42 C41 90.5(3) . .
O24 In2 O42 C41 -91.4(3) . .
C127 In2 O42 C41 -175.9(3) . .
C120 In2 O42 C41 73.9(3) . .
C220 In2 O42 C41 -73.1(3) . .
In1 O11 C11 O12 -2.3(4) . .
In1 O11 C11 C12 -179.8(3) . .
In1 O12 C11 O11 2.2(4) . .
In1 O12 C11 C12 179.7(3) . .
O31 In1 C11 O11 139.6(3) . .
O21 In1 C11 O11 -0.7(3) . .
O25 In1 C11 O11 -137.9(3) . .
O32 In1 C11 O11 85.6(3) . .
O22 In1 C11 O11 6.0(6) . .
O12 In1 C11 O11 -177.7(4) . .
O26 In1 C11 O11 -84.2(3) . .
C227 In1 C11 O11 -110.2(3) . .
C31 In1 C11 O11 111.3(3) . .
C21 In1 C11 O11 2.6(3) . .
O31 In1 C11 O12 -42.7(3) . .
O11 In1 C11 O12 177.7(4) . .
O21 In1 C11 O12 177.0(2) . .
O25 In1 C11 O12 39.8(3) . .
O32 In1 C11 O12 -96.7(3) . .
O22 In1 C11 O12 -176.3(3) . .
O26 In1 C11 O12 93.5(3) . .
C227 In1 C11 O12 67.4(3) . .
C31 In1 C11 O12 -71.0(3) . .
C21 In1 C11 O12 -179.7(2) . .
O31 In1 C11 C12 143(6) . .
O11 In1 C11 C12 4(6) . .
O21 In1 C11 C12 3(6) . .
O25 In1 C11 C12 -134(6) . .
O32 In1 C11 C12 89(6) . .
O22 In1 C11 C12 10(7) . .
O12 In1 C11 C12 -174(100) . .
O26 In1 C11 C12 -81(6) . .
C227 In1 C11 C12 -107(6) . .
C31 In1 C11 C12 115(6) . .
C21 In1 C11 C12 6(6) . .
O11 C11 C12 C13 -6.9(6) . .
O12 C11 C12 C13 175.7(4) . .
In1 C11 C12 C13 -10(7) . .
O11 C11 C12 C17 176.3(4) . .
O12 C11 C12 C17 -1.1(6) . .
In1 C11 C12 C17 173(100) . .
C17 C12 C13 C14 -3.3(7) . .
C11 C12 C13 C14 179.8(4) . .
C12 C13 C14 C15 0.9(7) . .
C13 C14 C15 C16 1.4(6) . .
C13 C14 C15 C18 178.8(4) . .
C14 C15 C16 C17 -1.3(7) . .
C18 C15 C16 C17 -178.7(4) . .
C13 C12 C17 C16 3.3(7) . .
C11 C12 C17 C16 -179.9(4) . .
C15 C16 C17 C12 -1.0(7) . .
C16 C15 C18 C19 -37.4(7) . .
C14 C15 C18 C19 145.4(4) . .
C16 C15 C18 C113 141.3(5) . .
C14 C15 C18 C113 -36.0(6) . .
C113 C18 C19 C110 1.0(7) . .
C15 C18 C19 C110 179.8(4) . .
C18 C19 C110 C111 -0.9(7) . .
C18 C19 C110 C114 -178.2(4) . .
C19 C110 C111 C112 1.0(7) . .
C114 C110 C111 C112 178.4(4) . .
C110 C111 C112 C113 -1.3(7) . .
C110 C111 C112 C21* -172.2(7) . .
C110 C111 C112 C121 175.8(6) . .
C111 C112 C113 C18 1.5(7) . .
C21* C112 C113 C18 172.3(7) . .
C121 C112 C113 C18 -175.6(5) . .
C19 C18 C113 C112 -1.3(7) . .
C15 C18 C113 C112 179.9(4) . .
C111 C110 C114 C115 26.9(5) . .
C19 C110 C114 C115 -155.7(3) . .
C111 C110 C114 C119 -153.1(3) . .
C19 C110 C114 C119 24.2(5) . .
C119 C114 C115 C116 0.0 . .
C110 C114 C115 C116 180.0(3) . .
C114 C115 C116 C117 0.0 . .
C115 C116 C117 C118 0.0 . .
C115 C116 C117 C120 -179.6(3) . .
C116 C117 C118 C119 0.0 . .
C120 C117 C118 C119 179.6(3) . .
C117 C118 C119 C114 0.0 . .
C115 C114 C119 C118 0.0 . .
C110 C114 C119 C118 -180.0(3) . .
In2 O14 C120 O13 0.7(5) . .
In2 O14 C120 C117 174.7(4) . .
In2 O13 C120 O14 -0.7(5) . .
In2 O13 C120 C117 -175.0(3) . .
C116 C117 C120 O14 -6.3(6) . .
C118 C117 C120 O14 174.1(4) . .
C116 C117 C120 O13 167.8(3) . .
C118 C117 C120 O13 -11.8(5) . .
C116 C117 C120 In2 130(3) . .
C118 C117 C120 In2 -50(3) . .
O13 In2 C120 O14 179.3(5) . .
O16 In2 C120 O14 -59.4(3) . .
O41 In2 C120 O14 91.4(3) . .
O23 In2 C120 O14 169.1(3) . .
O42 In2 C120 O14 37.2(3) . .
O15 In2 C120 O14 -114.5(3) . .
O24 In2 C120 O14 159.6(4) . .
C41 In2 C120 O14 65.9(3) . .
C127 In2 C120 O14 -87.0(3) . .
C220 In2 C120 O14 167.3(3) . .
O16 In2 C120 O13 121.2(3) . .
O41 In2 C120 O13 -87.9(3) . .
O23 In2 C120 O13 -10.2(3) . .
O42 In2 C120 O13 -142.1(3) . .
O15 In2 C120 O13 66.2(3) . .
O14 In2 C120 O13 -179.3(5) . .
O24 In2 C120 O13 -19.7(6) . .
C41 In2 C120 O13 -113.4(3) . .
C127 In2 C120 O13 93.6(3) . .
C220 In2 C120 O13 -12.0(4) . .
O13 In2 C120 C117 40(3) . .
O16 In2 C120 C117 162(3) . .
O41 In2 C120 C117 -47(3) . .
O23 In2 C120 C117 30(3) . .
O42 In2 C120 C117 -102(3) . .
O15 In2 C120 C117 107(3) . .
O14 In2 C120 C117 -139(3) . .
O24 In2 C120 C117 21(3) . .
C41 In2 C120 C117 -73(3) . .
C127 In2 C120 C117 134(3) . .
C220 In2 C120 C117 28(3) . .
C113 C112 C121 C122 124.6(8) . .
C111 C112 C121 C122 -52.4(12) . .
C21* C112 C121 C122 -137(4) . .
C113 C112 C121 C126 -57.4(11) . .
C111 C112 C121 C126 125.6(8) . .
C21* C112 C121 C126 41(3) . .
C126 C121 C122 C123 -0.7(15) . .
C112 C121 C122 C123 177.2(7) . .
C121 C122 C123 C124 0.9(13) . .
C122 C123 C124 C125 -1.5(12) . .
C122 C123 C124 C127 175.4(7) . 9_554
C123 C124 C125 C126 1.9(11) . .
C127 C124 C125 C126 -175.0(6) 9_554 .
C122 C121 C126 C125 1.2(14) . .
C112 C121 C126 C125 -176.8(7) . .
C124 C125 C126 C121 -1.7(12) . .
C113 C112 C21* C22* -133.0(6) . .
C111 C112 C21* C22* 37.7(10) . .
C121 C112 C21* C22* 139(4) . .
C113 C112 C21* C26* 47.2(8) . .
C111 C112 C21* C26* -142.1(6) . .
C121 C112 C21* C26* -41(3) . .
C26* C21* C22* C23* 0.0 . .
C112 C21* C22* C23* -179.8(9) . .
C21* C22* C23* C24* 0.0 . .
C22* C23* C24* C25* 0.0 . .
C22* C23* C24* C127 153.0(10) . 9_554
C23* C24* C25* C26* 0.0 . .
C127 C24* C25* C26* -158.1(8) 9_554 .
C24* C25* C26* C21* 0.0 . .
C22* C21* C26* C25* 0.0 . .
C112 C21* C26* C25* 179.8(8) . .
In2 O16 C127 O15 -3.4(6) . .
In2 O16 C127 C124 -174.2(5) . 5
In2 O16 C127 C24* -178(2) . 5
In2 O15 C127 O16 3.3(6) . .
In2 O15 C127 C124 174.3(5) . 5
In2 O15 C127 C24* 176(4) . 5
O13 In2 C127 O16 133.6(3) . .
O41 In2 C127 O16 -23(5) . .
O23 In2 C127 O16 -145.7(3) . .
O42 In2 C127 O16 -11.8(4) . .
O15 In2 C127 O16 -176.5(6) . .
O14 In2 C127 O16 77.0(3) . .
O24 In2 C127 O16 -90.5(3) . .
C41 In2 C127 O16 -15.7(5) . .
C120 In2 C127 O16 105.2(4) . .
C220 In2 C127 O16 -117.4(4) . .
O13 In2 C127 O15 -49.9(4) . .
O16 In2 C127 O15 176.5(6) . .
O41 In2 C127 O15 153(5) . .
O23 In2 C127 O15 30.8(4) . .
O42 In2 C127 O15 164.7(3) . .
O14 In2 C127 O15 -106.5(4) . .
O24 In2 C127 O15 86.1(4) . .
C41 In2 C127 O15 160.8(4) . .
C120 In2 C127 O15 -78.2(4) . .
C220 In2 C127 O15 59.1(4) . .
O13 In2 C127 C124 -143(4) . 5
O16 In2 C127 C124 83(4) . 5
O41 In2 C127 C124 60(7) . 5
O23 In2 C127 C124 -62(4) . 5
O42 In2 C127 C124 72(4) . 5
O15 In2 C127 C124 -93(4) . 5
O14 In2 C127 C124 160(4) . 5
O24 In2 C127 C124 -7(4) . 5
C41 In2 C127 C124 68(4) . 5
C120 In2 C127 C124 -171(4) . 5
C220 In2 C127 C124 -34(4) . 5
O13 In2 C127 C24* 140(7) . 5
O16 In2 C127 C24* 6(7) . 5
O41 In2 C127 C24* -17(9) . 5
O23 In2 C127 C24* -140(7) . 5
O42 In2 C127 C24* -6(7) . 5
O15 In2 C127 C24* -171(7) . 5
O14 In2 C127 C24* 83(7) . 5
O24 In2 C127 C24* -85(7) . 5
C41 In2 C127 C24* -10(7) . 5
C120 In2 C127 C24* 111(7) . 5
C220 In2 C127 C24* -111(7) . 5
In1 O22 C21 O21 -4.4(4) . .
In1 O22 C21 C22 176.1(3) . .
In1 O21 C21 O22 4.5(4) . .
In1 O21 C21 C22 -175.9(3) . .
O31 In1 C21 O22 40.6(3) . .
O11 In1 C21 O22 179.1(2) . .
O21 In1 C21 O22 -175.5(4) . .
O25 In1 C21 O22 -42.0(3) . .
O32 In1 C21 O22 94.8(3) . .
O12 In1 C21 O22 177.4(3) . .
O26 In1 C21 O22 -96.0(3) . .
C227 In1 C21 O22 -70.0(3) . .
C31 In1 C21 O22 68.7(3) . .
C11 In1 C21 O22 177.9(2) . .
O31 In1 C21 O21 -143.8(2) . .
O11 In1 C21 O21 -5.3(3) . .
O25 In1 C21 O21 133.5(2) . .
O32 In1 C21 O21 -89.6(2) . .
O22 In1 C21 O21 175.5(4) . .
O12 In1 C21 O21 -7.0(5) . .
O26 In1 C21 O21 79.6(2) . .
C227 In1 C21 O21 105.5(3) . .
C31 In1 C21 O21 -115.7(3) . .
C11 In1 C21 O21 -6.6(3) . .
O31 In1 C21 C22 -89(4) . .
O11 In1 C21 C22 49(4) . .
O21 In1 C21 C22 54(4) . .
O25 In1 C21 C22 -172(4) . .
O32 In1 C21 C22 -35(4) . .
O22 In1 C21 C22 -130(4) . .
O12 In1 C21 C22 47(4) . .
O26 In1 C21 C22 134(4) . .
C227 In1 C21 C22 160(4) . .
C31 In1 C21 C22 -61(4) . .
C11 In1 C21 C22 48(4) . .
O22 C21 C22 C27 -177.9(4) . .
O21 C21 C22 C27 2.6(6) . .
In1 C21 C22 C27 -50(4) . .
O22 C21 C22 C23 -1.9(6) . .
O21 C21 C22 C23 178.5(4) . .
In1 C21 C22 C23 126(4) . .
C27 C22 C23 C24 0.5(7) . .
C21 C22 C23 C24 -175.5(4) . .
C22 C23 C24 C25 -4.5(7) . .
C23 C24 C25 C26 6.4(7) . .
C23 C24 C25 C28 -177.4(4) . .
C24 C25 C26 C27 -4.6(7) . .
C28 C25 C26 C27 179.1(4) . .
C23 C22 C27 C26 1.4(7) . .
C21 C22 C27 C26 177.4(4) . .
C25 C26 C27 C22 0.7(7) . .
C24 C25 C28 C29 -32.4(6) . .
C26 C25 C28 C29 143.7(4) . .
C24 C25 C28 C213 142.9(4) . .
C26 C25 C28 C213 -41.0(6) . .
C213 C28 C29 C210 0.5(6) . .
C25 C28 C29 C210 176.0(4) . .
C28 C29 C210 C211 0.0(7) . .
C28 C29 C210 C214 180.0(4) . .
C29 C210 C211 C212 -0.3(7) . .
C214 C210 C211 C212 179.8(4) . .
C210 C211 C212 C213 -0.1(7) . .
C210 C211 C212 C221 -177.6(4) . .
C211 C212 C213 C28 0.6(7) . .
C221 C212 C213 C28 178.1(4) . .
C29 C28 C213 C212 -0.8(7) . .
C25 C28 C213 C212 -176.4(4) . .
C211 C210 C214 C215 174.6(3) . .
C29 C210 C214 C215 -5.4(5) . .
C211 C210 C214 C219 -8.5(5) . .
C29 C210 C214 C219 171.6(3) . .
C219 C214 C215 C216 0.0 . .
C210 C214 C215 C216 176.8(3) . .
C214 C215 C216 C217 0.0 . .
C215 C216 C217 C218 0.0 . .
C215 C216 C217 C220 -178.6(4) . 6_554
C216 C217 C218 C219 0.0 . .
C220 C217 C218 C219 178.6(4) 6_554 .
C217 C218 C219 C214 0.0 . .
C215 C214 C219 C218 0.0 . .
C210 C214 C219 C218 -177.1(3) . .
In2 O24 C220 O23 -1.2(6) . .
In2 O24 C220 C217 -174(3) . 8_545
In2 O23 C220 O24 1.3(6) . .
In2 O23 C220 C217 175(3) . 8_545
O13 In2 C220 O24 179.0(3) . .
O16 In2 C220 O24 53.0(4) . .
O41 In2 C220 O24 -99.2(3) . .
O23 In2 C220 O24 -178.7(6) . .
O42 In2 C220 O24 -42.2(3) . .
O15 In2 C220 O24 102.9(3) . .
O14 In2 C220 O24 -155.2(4) . .
C41 In2 C220 O24 -70.4(3) . .
C127 In2 C220 O24 78.8(3) . .
C120 In2 C220 O24 -175.1(3) . .
O13 In2 C220 O23 -2.3(4) . .
O16 In2 C220 O23 -128.3(3) . .
O41 In2 C220 O23 79.4(3) . .
O42 In2 C220 O23 136.5(3) . .
O15 In2 C220 O23 -78.4(3) . .
O14 In2 C220 O23 23.5(7) . .
O24 In2 C220 O23 178.7(6) . .
C41 In2 C220 O23 108.3(3) . .
C127 In2 C220 O23 -102.5(3) . .
C120 In2 C220 O23 3.6(5) . .
O13 In2 C220 C217 -43(19) . 8_545
O16 In2 C220 C217 -169(19) . 8_545
O41 In2 C220 C217 39(19) . 8_545
O23 In2 C220 C217 -40(19) . 8_545
O42 In2 C220 C217 96(19) . 8_545
O15 In2 C220 C217 -119(19) . 8_545
O14 In2 C220 C217 -17(20) . 8_545
O24 In2 C220 C217 138(19) . 8_545
C41 In2 C220 C217 68(19) . 8_545
C127 In2 C220 C217 -143(19) . 8_545
C120 In2 C220 C217 -37(19) . 8_545
C213 C212 C221 C222 40.1(5) . .
C211 C212 C221 C222 -142.5(3) . .
C213 C212 C221 C226 -140.2(4) . .
C211 C212 C221 C226 37.2(5) . .
C226 C221 C222 C223 0.0 . .
C212 C221 C222 C223 179.7(3) . .
C221 C222 C223 C224 0.0 . .
C222 C223 C224 C225 0.0 . .
C222 C223 C224 C227 -177.7(3) . 8_544
C223 C224 C225 C226 0.0 . .
C227 C224 C225 C226 177.7(3) 8_544 .
C224 C225 C226 C221 0.0 . .
C222 C221 C226 C225 0.0 . .
C212 C221 C226 C225 -179.7(3) . .
In1 O26 C227 O25 -0.7(4) . .
In1 O26 C227 C224 179.2(8) . 6
In1 O25 C227 O26 0.7(5) . .
In1 O25 C227 C224 -179.2(7) . 6
O31 In1 C227 O26 -179.6(2) . .
O11 In1 C227 O26 42.9(3) . .
O21 In1 C227 O26 -40.3(3) . .
O25 In1 C227 O26 -179.3(4) . .
O32 In1 C227 O26 177.0(3) . .
O22 In1 C227 O26 -95.4(3) . .
O12 In1 C227 O26 95.8(3) . .
C31 In1 C227 O26 -180.0(2) . .
C21 In1 C227 O26 -69.0(3) . .
C11 In1 C227 O26 69.5(3) . .
O31 In1 C227 O25 -0.3(3) . .
O11 In1 C227 O25 -137.8(2) . .
O21 In1 C227 O25 139.0(2) . .
O32 In1 C227 O25 -3.7(6) . .
O22 In1 C227 O25 83.9(3) . .
O12 In1 C227 O25 -85.0(3) . .
O26 In1 C227 O25 179.3(4) . .
C31 In1 C227 O25 -0.7(3) . .
C21 In1 C227 O25 110.3(3) . .
C11 In1 C227 O25 -111.2(3) . .
O31 In1 C227 C224 10(10) . 6
O11 In1 C227 C224 -128(10) . 6
O21 In1 C227 C224 149(10) . 6
O25 In1 C227 C224 10(10) . 6
O32 In1 C227 C224 6(10) . 6
O22 In1 C227 C224 94(10) . 6
O12 In1 C227 C224 -75(10) . 6
O26 In1 C227 C224 -171(10) . 6
C31 In1 C227 C224 9(10) . 6
C21 In1 C227 C224 120(10) . 6
C11 In1 C227 C224 -101(10) . 6
In1 O32 C31 O31 -1.1(4) . .
In1 O32 C31 C32 -177.2(3) . .
In1 O31 C31 O32 1.1(4) . .
In1 O31 C31 C32 177.3(3) . .
O31 In1 C31 O32 -178.9(4) . .
O11 In1 C31 O32 -41.3(3) . .
O21 In1 C31 O32 42.8(3) . .
O25 In1 C31 O32 -178.5(2) . .
O22 In1 C31 O32 96.0(3) . .
O12 In1 C31 O32 -94.6(3) . .
O26 In1 C31 O32 -178.2(3) . .
C227 In1 C31 O32 -178.2(2) . .
C21 In1 C31 O32 69.7(3) . .
C11 In1 C31 O32 -67.7(3) . .
O11 In1 C31 O31 137.6(2) . .
O21 In1 C31 O31 -138.3(2) . .
O25 In1 C31 O31 0.4(3) . .
O32 In1 C31 O31 178.9(4) . .
O22 In1 C31 O31 -85.2(3) . .
O12 In1 C31 O31 84.3(3) . .
O26 In1 C31 O31 0.7(6) . .
C227 In1 C31 O31 0.7(4) . .
C21 In1 C31 O31 -111.4(3) . .
C11 In1 C31 O31 111.2(3) . .
O31 In1 C31 C32 -41(5) . .
O11 In1 C31 C32 96(5) . .
O21 In1 C31 C32 -180(100) . .
O25 In1 C31 C32 -41(5) . .
O32 In1 C31 C32 138(5) . .
O22 In1 C31 C32 -126(5) . .
O12 In1 C31 C32 43(5) . .
O26 In1 C31 C32 -41(5) . .
C227 In1 C31 C32 -41(5) . .
C21 In1 C31 C32 -153(5) . .
C11 In1 C31 C32 70(5) . .
O32 C31 C32 C33 177.6(3) . .
O31 C31 C32 C33 1.6(5) . .
In1 C31 C32 C33 41(5) . .
O32 C31 C32 C37 -0.2(5) . .
O31 C31 C32 C37 -176.3(3) . .
In1 C31 C32 C37 -136(5) . .
C37 C32 C33 C34 0.0 . .
C31 C32 C33 C34 -177.9(3) . .
C32 C33 C34 C35 0.0 . .
C33 C34 C35 C36 0.0 . .
C33 C34 C35 C38 -178.7(3) . .
C34 C35 C36 C37 0.0 . .
C38 C35 C36 C37 178.7(3) . .
C35 C36 C37 C32 0.0 . .
C33 C32 C37 C36 0.0 . .
C31 C32 C37 C36 177.9(3) . .
C34 C35 C38 C39 -142.1(3) . 3_665
C36 C35 C38 C39 39.2(5) . 3_665
C34 C35 C38 C39 37.2(5) . .
C36 C35 C38 C39 -141.5(3) . .
C39 C38 C39 C38 -4.5(9) 3_665 2_655
C35 C38 C39 C38 176.2(2) . 2_655
In2 O42 C41 O41 -6.9(6) . .
In2 O42 C41 C42 171.8(4) . .
In2 O41 C41 O42 7.0(6) . .
In2 O41 C41 C42 -171.8(4) . .
O13 In2 C41 O42 -140.7(3) . .
O16 In2 C41 O42 -1.6(4) . .
O41 In2 C41 O42 -173.6(6) . .
O23 In2 C41 O42 137.2(3) . .
O15 In2 C41 O42 68.6(10) . .
O14 In2 C41 O42 -87.8(3) . .
O24 In2 C41 O42 83.9(3) . .
C127 In2 C41 O42 6.9(5) . .
C120 In2 C41 O42 -113.4(3) . .
C220 In2 C41 O42 109.9(3) . .
O13 In2 C41 O41 32.9(4) . .
O16 In2 C41 O41 172.0(3) . .
O23 In2 C41 O41 -49.2(4) . .
O42 In2 C41 O41 173.6(6) . .
O15 In2 C41 O41 -117.8(9) . .
O14 In2 C41 O41 85.7(3) . .
O24 In2 C41 O41 -102.5(3) . .
C127 In2 C41 O41 -179.5(3) . .
C120 In2 C41 O41 60.2(4) . .
C220 In2 C41 O41 -76.5(4) . .
O13 In2 C41 C42 115(2) . .
O16 In2 C41 C42 -105(2) . .
O41 In2 C41 C42 83(2) . .
O23 In2 C41 C42 33(2) . .
O42 In2 C41 C42 -104(3) . .
O15 In2 C41 C42 -35(3) . .
O14 In2 C41 C42 168(2) . .
O24 In2 C41 C42 -20(2) . .
C127 In2 C41 C42 -97(2) . .
C120 In2 C41 C42 143(2) . .
C220 In2 C41 C42 6(2) . .
O42 C41 C42 C43 -6.0(6) . .
O41 C41 C42 C43 172.8(4) . .
In2 C41 C42 C43 94(2) . .
O42 C41 C42 C47 178.9(4) . .
O41 C41 C42 C47 -2.2(6) . .
In2 C41 C42 C47 -81(2) . .
C47 C42 C43 C44 0.0 . .
C41 C42 C43 C44 -175.0(4) . .
C42 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C43 C44 C45 C48 177.1(5) . .
C44 C45 C46 C47 0.0 . .
C48 C45 C46 C47 -177.2(5) . .
C45 C46 C47 C42 0.0 . .
C43 C42 C47 C46 0.0 . .
C41 C42 C47 C46 175.1(4) . .
C46 C45 C48 C49 -149.0(6) . 2
C44 C45 C48 C49 33.9(8) . 2
C46 C45 C48 C49 42.1(8) . .
C44 C45 C48 C49 -135.0(6) . .
C49 C48 C49 C48 12.9(15) 2 3
C45 C48 C49 C48 -178.6(4) . 3
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 -0.004 0.133 51129 16333 ' '
