#------------------------------------------------------------------------------
#$Date: 2017-03-04 06:47:52 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125677.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_4125677
loop_
_publ_author_name
'Chen, Zhijie'
'Weseliński, Łukasz J'
'Adil, Karim'
'Belmabkhout, Youssef'
'Shkurenko, Aleksander'
'Jiang, Hao'
'Bhatt, Prashant M.'
'Guillerm, Vincent'
'Dauzon, Emilie'
'Xue, Dong-Xu'
'O'Keeffe, Michael'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Applying the Power of Reticular Chemistry to Finding the Missing alb-MOF
 Platform Based on the (6,12)-Coordinated Edge-Transitive Net.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3265
_journal_page_last               3274
_journal_paper_doi               10.1021/jacs.7b00219
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'In3 (O) (C132 H78 O30 12-)0.5 (C H O2 1-) (H2 O)2, 7/12(C3 H7 N O), 3/4(H2 O)'
_chemical_formula_sum            'C68.75 H49.58 In3 N0.58 O21.33'
_chemical_formula_weight         1569.63
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   39.039(2)
_cell_length_b                   39.039(2)
_cell_length_c                   24.901(1)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      3.16
_cell_volume                     32866(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_structure_refinement  'SHELXS (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88568
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        61.149
_diffrn_reflns_theta_max         61.149
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8062.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       prism
_exptl_crystal_F_000             9406
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.169
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         17132
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12932
_reflns_number_total             17132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b00219_si_008.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        32867(4)
_cod_database_code               4125677
_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   0.774
_shelx_estimated_absorpt_t_max   0.948
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z'
'y, -x+y, z'
'-x+y, -x, z'
'x-y, x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x+y, -z'
'-y, x-y, -z'
'x-y, x, -z'
'-x+y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O1W O 0.2393(2) 0.3179(3) 1.0000 0.105(3) Uani 1 2 d S T P C .
O2W O 0.2191(2) 0.3383(2) 0.5000 0.084(2) Uani 1 2 d S T P . .
O3W O 0.4194(2) 0.3786(3) 0.5000 0.098(3) Uani 1 2 d S T P E .
O4WA O 0.5000 0.5000 0.7197(13) 0.209(19) Uani 0.5 2 d S T P A 1
O4WB O 0.2307(8) 0.3402(9) 0.7026(14) 0.241(15) Uani 0.5 1 d . . P B 2
In1 In 0.37942(2) 0.32174(2) 1.0000 0.05731(19) Uani 1 2 d S T P C .
In2 In 0.30033(2) 0.33957(2) 1.0000 0.0680(2) Uani 1 2 d S T P . .
In3 In 0.39713(2) 0.42057(2) 1.0000 0.05229(18) Uani 1 2 d S T P . .
In4 In 0.26166(2) 0.31999(2) 0.5000 0.04859(17) Uani 1 2 d S T P . .
In5 In 0.35819(2) 0.33791(2) 0.5000 0.0653(2) Uani 1 2 d S T P . .
In6 In 0.27895(2) 0.23922(2) 0.5000 0.05243(18) Uani 1 2 d S T P . .
O1 O 0.09237(15) 0.06107(19) 0.8075(3) 0.102(2) Uani 1 1 d . . . . .
O2 O 0.22555(13) -0.00908(14) 0.5615(2) 0.0645(11) Uani 1 1 d . . . . .
O3 O 0.27814(16) 0.05271(16) 0.5597(3) 0.0834(16) Uani 1 1 d . . . . .
O4 O 0.33728(15) 0.28232(14) 0.9394(2) 0.0763(12) Uani 1 1 d . U . . .
O5A O 0.2861(4) 0.2907(4) 0.9515(6) 0.081(4) Uani 0.5 1 d D U P C 1
O6A O 0.2759(5) 0.5694(3) 0.7301(6) 0.083(3) Uani 0.5 1 d D U P D 1
O7A O 0.0572(4) 0.3658(4) 0.5722(6) 0.090(4) Uani 0.5 1 d D U P D 1
O5B O 0.2917(4) 0.3011(4) 0.9295(6) 0.080(3) Uani 0.5 1 d D U P C 2
O6B O 0.2879(6) 0.5685(4) 0.7083(7) 0.114(6) Uani 0.5 1 d D U P D 2
O7B O 0.0696(4) 0.3733(4) 0.5435(6) 0.084(4) Uani 0.5 1 d D U P D 2
O8 O 0.07840(15) 0.32198(14) 0.5606(2) 0.0788(14) Uani 1 1 d D U . . .
O9A O 0.3048(4) 0.3753(4) 0.9311(6) 0.084(4) Uani 0.5 1 d . U P C 1
O9B O 0.3035(4) 0.3851(3) 0.9512(6) 0.072(3) Uani 0.5 1 d . U P C 2
O10 O 0.36433(15) 0.43221(14) 0.9391(2) 0.0715(12) Uani 1 1 d . U . . .
O11A O 0.3676(5) 0.6026(4) 0.7295(6) 0.072(3) Uani 0.5 1 d D U P D 1
O11B O 0.3789(5) 0.6119(5) 0.7092(7) 0.101(5) Uani 0.5 1 d D U P D 2
O12 O 0.29292(15) 0.36484(14) 0.5603(2) 0.0722(12) Uani 1 1 d . U . . .
O13A O 0.3535(5) 0.3691(5) 0.5685(7) 0.074(4) Uani 0.5 1 d . U P E 1
O13B O 0.3543(5) 0.3790(5) 0.5520(7) 0.072(4) Uani 0.5 1 d . U P E 2
O14 O 0.56519(13) 0.58332(14) 0.9388(2) 0.0671(12) Uani 1 1 d . . . . .
O15 O 0.57632(16) 0.64458(16) 0.9397(3) 0.0861(17) Uani 1 1 d . . . . .
O16 O 0.35982(16) 0.36082(15) 1.0000 0.0559(15) Uani 1 2 d S T P C .
O17 O 0.4014(3) 0.2824(2) 1.0000 0.093(3) Uani 1 2 d S TU P . .
O19 O 0.43411(18) 0.48240(18) 1.0000 0.075(2) Uani 1 2 d S TU P C .
O20 O 0.29922(15) 0.29843(16) 0.5000 0.0503(13) Uani 1 2 d S T P E .
O21 O 0.2592(3) 0.1784(2) 0.5000 0.097(3) Uani 1 2 d DS TU P E .
O22 O 0.2812(7) 0.1320(4) 0.5000 0.204(8) Uani 1 2 d DS TU P E .
O23A O 0.4515(8) 0.2724(8) 0.9776(14) 0.221(14) Uani 0.5 1 d D U P F 1
O23B O 0.4931(5) 0.4840(5) 1.0000 0.109(6) Uani 0.5 2 d S TU P C 2
C1 C 0.0385(2) 0.03159(19) 0.8650(3) 0.0671(18) Uani 1 1 d . . . . .
C2 C 0.0807(2) 0.0650(2) 0.8611(4) 0.088(3) Uani 1 1 d . . . . .
H2A H 0.0823 0.0909 0.8659 0.105 Uiso 1 1 calc R U . . .
H2B H 0.0975 0.0621 0.8883 0.105 Uiso 1 1 calc R U . . .
C3 C 0.13160(10) 0.08210(16) 0.7962(3) 0.093(3) Uani 1 1 d G . . . .
C4 C 0.14454(13) 0.06661(15) 0.7559(3) 0.097(3) Uani 1 1 d G . . . .
H4 H 0.1263 0.0426 0.7388 0.116 Uiso 1 1 calc R U . . .
C5 C 0.18411(14) 0.08630(17) 0.7408(2) 0.095(3) Uani 1 1 d G . . . .
C6 C 0.21075(11) 0.12148(17) 0.7660(3) 0.105(3) Uani 1 1 d G . . . .
H6 H 0.2378 0.1349 0.7556 0.125 Uiso 1 1 calc R U . . .
C7 C 0.19782(12) 0.13697(15) 0.8063(3) 0.087(3) Uani 1 1 d G . . . .
C8 C 0.15825(13) 0.11728(16) 0.8214(2) 0.091(3) Uani 1 1 d G . . . .
H8 H 0.1494 0.1279 0.8489 0.109 Uiso 1 1 calc R U . . .
C9 C 0.19807(17) 0.06969(15) 0.6973(3) 0.102(3) Uani 1 1 d G . . . .
C10 C 0.18142(15) 0.02912(14) 0.6903(2) 0.092(3) Uani 1 1 d G . . . .
H10 H 0.1601 0.0113 0.7124 0.110 Uiso 1 1 calc R U . . .
C11 C 0.19603(16) 0.01459(11) 0.6509(2) 0.081(2) Uani 1 1 d G . . . .
H11 H 0.1847 -0.0131 0.6461 0.097 Uiso 1 1 calc R U . . .
C12 C 0.22729(15) 0.04064(14) 0.6185(2) 0.077(2) Uani 1 1 d G . . . .
C13 C 0.24394(17) 0.08121(13) 0.6255(3) 0.106(3) Uani 1 1 d G . . . .
H13 H 0.2653 0.0990 0.6034 0.127 Uiso 1 1 calc R U . . .
C14 C 0.22933(19) 0.09574(11) 0.6649(3) 0.124(5) Uani 1 1 d G . . . .
H14 H 0.2407 0.1235 0.6697 0.148 Uiso 1 1 calc R U . . .
C15 C 0.2452(2) 0.0265(2) 0.5769(3) 0.0642(17) Uani 1 1 d . . . . .
C16 C 0.22624(13) 0.17432(15) 0.8343(3) 0.089(3) Uani 1 1 d G . . . .
C17 C 0.26374(14) 0.18129(15) 0.8478(3) 0.102(3) Uani 1 1 d G . . . .
H17 H 0.2718 0.1630 0.8374 0.122 Uiso 1 1 calc R U . . .
C18 C 0.28945(12) 0.21508(16) 0.8764(3) 0.094(3) Uani 1 1 d G . . . .
H18 H 0.3151 0.2199 0.8856 0.113 Uiso 1 1 calc R U . . .
C19 C 0.27766(14) 0.24190(14) 0.8915(3) 0.084(2) Uani 1 1 d G U . . .
C20 C 0.24015(16) 0.23493(16) 0.8780(3) 0.117(4) Uani 1 1 d G . . . .
H20 H 0.2321 0.2533 0.8884 0.140 Uiso 1 1 calc R U . . .
C21 C 0.21445(13) 0.20114(18) 0.8494(3) 0.111(4) Uani 1 1 d G . . . .
H21 H 0.1888 0.1964 0.8402 0.133 Uiso 1 1 calc R U . . .
C22 C 0.3032(2) 0.2766(2) 0.9254(4) 0.0787(17) Uani 1 1 d D U . . .
C23A C 0.3021(6) 0.6281(5) 0.6792(9) 0.072(4) Uani 0.5 1 d D U P D 1
C24A C 0.2698(5) 0.5859(5) 0.6813(7) 0.071(3) Uani 0.5 1 d D U P D 1
H24A H 0.2436 0.5843 0.6820 0.085 Uiso 0.5 1 calc R U P D 1
H24B H 0.2710 0.5714 0.6495 0.085 Uiso 0.5 1 calc R U P D 1
C25A C 0.2612(6) 0.5296(4) 0.7335(8) 0.093(5) Uani 0.5 1 d D U P D 1
C26A C 0.2300(6) 0.5037(5) 0.7008(8) 0.103(8) Uani 0.5 1 d D U P D 1
H26A H 0.2172 0.5133 0.6780 0.124 Uiso 0.5 1 calc R U P D 1
C27A C 0.2178(5) 0.4637(6) 0.7015(6) 0.126(5) Uani 0.5 1 d D U P D 1
C23B C 0.3066(6) 0.6258(5) 0.6599(11) 0.085(4) Uani 0.5 1 d D U P D 2
C24B C 0.2795(6) 0.5822(5) 0.6602(9) 0.092(5) Uani 0.5 1 d D U P D 2
H24C H 0.2515 0.5759 0.6596 0.111 Uiso 0.5 1 calc R U P D 2
H24D H 0.2843 0.5699 0.6285 0.111 Uiso 0.5 1 calc R U P D 2
C25B C 0.2692(6) 0.5278(5) 0.7142(8) 0.102(8) Uani 0.5 1 d D U P D 2
C26B C 0.2381(6) 0.5012(5) 0.6820(9) 0.108(9) Uani 0.5 1 d D U P D 2
H26B H 0.2286 0.5104 0.6535 0.130 Uiso 0.5 1 calc R U P D 2
C27B C 0.2212(5) 0.4611(6) 0.6924(6) 0.110(5) Uani 0.5 1 d D U P D 2
C28 C 0.2362(2) 0.4492(2) 0.7345(4) 0.112(3) Uani 1 1 d D U . . .
H28 H 0.2277 0.4218 0.7348 0.134 Uiso 0.5 1 calc R U P D 1
H28A H 0.2246 0.4217 0.7414 0.134 Uiso 0.5 1 calc R U P D 2
C29 C 0.2672(2) 0.47508(19) 0.7671(4) 0.107(3) Uani 1 1 d D U . . .
C30A C 0.2795(6) 0.5151(3) 0.7664(8) 0.107(3) Uani 0.5 1 d D U P D 1
H30A H 0.3008 0.5327 0.7888 0.128 Uiso 0.5 1 calc R U P D 1
C30B C 0.2835(6) 0.5150(3) 0.7561(8) 0.107(3) Uani 0.5 1 d D U P D 2
H30B H 0.3048 0.5339 0.7774 0.128 Uiso 0.5 1 calc R U P D 2
C31A C 0.1824(7) 0.4321(4) 0.6699(7) 0.113(4) Uani 0.5 1 d D U P D 1
C32A C 0.1534(6) 0.4422(6) 0.6608(7) 0.121(7) Uani 0.5 1 d D U P D 1
H32A H 0.1553 0.4657 0.6749 0.146 Uiso 0.5 1 calc R U P D 1
C33A C 0.1215(6) 0.4157(5) 0.6298(7) 0.110(6) Uani 0.5 1 d D U P D 1
H33A H 0.1010 0.4214 0.6225 0.132 Uiso 0.5 1 calc R U P D 1
C34A C 0.1183(4) 0.3812(5) 0.6089(7) 0.083(4) Uani 0.5 1 d D U P D 1
C31B C 0.1888(6) 0.4363(3) 0.6581(7) 0.110(5) Uani 0.5 1 d D U P D 2
C32B C 0.1630(7) 0.4463(7) 0.6335(9) 0.172(15) Uani 0.5 1 d D U P D 2
H32B H 0.1682 0.4726 0.6386 0.206 Uiso 0.5 1 calc R U P D 2
C33B C 0.1305(7) 0.4216(6) 0.6025(10) 0.181(15) Uani 0.5 1 d D U P D 2
H33B H 0.1143 0.4307 0.5869 0.218 Uiso 0.5 1 calc R U P D 2
C34B C 0.1226(5) 0.3830(7) 0.5948(8) 0.121(8) Uani 0.5 1 d D U P D 2
C35 C 0.1474(2) 0.3717(3) 0.6182(4) 0.113(3) Uani 1 1 d D U . . .
H35 H 0.1454 0.3482 0.6040 0.136 Uiso 0.5 1 calc R U P D 1
H35A H 0.1423 0.3454 0.6130 0.136 Uiso 0.5 1 calc R U P D 2
C36 C 0.1796(3) 0.3977(2) 0.6491(4) 0.122(3) Uani 1 1 d D U . . .
H36 H 0.2001 0.3919 0.6563 0.146 Uiso 0.5 1 calc R U P D 1
H36A H 0.1959 0.3886 0.6646 0.146 Uiso 0.5 1 calc R U P D 2
C37A C 0.0818(7) 0.3541(6) 0.5766(14) 0.084(6) Uani 0.5 1 d D U P D 1
C37B C 0.0858(10) 0.3569(5) 0.5679(16) 0.089(5) Uani 0.5 1 d D U P D 2
C38 C 0.28476(15) 0.45994(15) 0.8068(3) 0.089(3) Uani 1 1 d G . . . .
C39 C 0.26028(12) 0.42300(15) 0.8294(3) 0.108(4) Uani 1 1 d G . . . .
H39 H 0.2334 0.4080 0.8187 0.129 Uiso 1 1 calc R U . . .
C40 C 0.27519(13) 0.40799(13) 0.8677(3) 0.098(3) Uani 1 1 d G . . . .
H40 H 0.2585 0.3827 0.8832 0.117 Uiso 1 1 calc R U . . .
C41 C 0.31456(14) 0.42992(14) 0.8834(2) 0.0773(19) Uani 1 1 d G U . . .
C42 C 0.33903(11) 0.46686(14) 0.8608(2) 0.085(3) Uani 1 1 d G . . . .
H42 H 0.3659 0.4819 0.8715 0.103 Uiso 1 1 calc R U . . .
C43 C 0.32413(14) 0.48187(12) 0.8225(3) 0.088(3) Uani 1 1 d G . . . .
H43 H 0.3409 0.5071 0.8070 0.106 Uiso 1 1 calc R U . . .
C44 C 0.3290(2) 0.4129(2) 0.9236(3) 0.0746(17) Uani 1 1 d . U . . .
C45A C 0.3414(6) 0.6361(6) 0.6800(9) 0.068(4) Uani 0.5 1 d D U P D 1
C46A C 0.3501(6) 0.6026(6) 0.6789(7) 0.072(4) Uani 0.5 1 d D U P D 1
H46A H 0.3253 0.5772 0.6734 0.087 Uiso 0.5 1 calc R U P D 1
H46B H 0.3685 0.6064 0.6492 0.087 Uiso 0.5 1 calc R U P D 1
C47A C 0.3838(5) 0.5787(5) 0.7340(7) 0.077(4) Uani 0.5 1 d D U P D 1
C48A C 0.3706(5) 0.5458(5) 0.7016(8) 0.098(3) Uani 0.5 1 d D U P D 1
H48A H 0.3502 0.5398 0.6762 0.118 Uiso 0.5 1 calc R U P D 1
C45B C 0.3473(7) 0.6396(6) 0.6616(12) 0.092(5) Uani 0.5 1 d D U P D 2
C46B C 0.3620(6) 0.6109(6) 0.6586(9) 0.098(5) Uani 0.5 1 d D U P D 2
H46C H 0.3399 0.5840 0.6509 0.117 Uiso 0.5 1 calc R U P D 2
H46D H 0.3821 0.6186 0.6299 0.117 Uiso 0.5 1 calc R U P D 2
C47B C 0.3888(5) 0.5828(6) 0.7190(8) 0.115(7) Uani 0.5 1 d D U P D 2
C48B C 0.3739(5) 0.5475(5) 0.6911(8) 0.098(3) Uani 0.5 1 d D U P D 2
H48B H 0.3554 0.5411 0.6627 0.118 Uiso 0.5 1 calc R U P D 2
C49 C 0.3869(2) 0.5217(2) 0.7061(4) 0.093(3) Uani 1 1 d D . . . .
C50 C 0.4154(3) 0.5307(3) 0.7457(4) 0.093(3) Uani 1 1 d D . . . .
H50 H 0.4255 0.5134 0.7520 0.112 Uiso 1 1 calc R U . . .
C51 C 0.4292(2) 0.5651(2) 0.7760(4) 0.099(3) Uani 1 1 d D . . . .
C52A C 0.4130(5) 0.5895(5) 0.7718(8) 0.083(6) Uani 0.5 1 d D U P D 1
H52A H 0.4216 0.6122 0.7937 0.099 Uiso 0.5 1 calc R U P D 1
C52B C 0.4156(5) 0.5904(6) 0.7601(8) 0.106(9) Uani 0.5 1 d D U P D 2
H52B H 0.4255 0.6148 0.7788 0.127 Uiso 0.5 1 calc R U P D 2
C53 C 0.37064(15) 0.48406(14) 0.6750(3) 0.085(3) Uani 1 1 d G . . . .
C54 C 0.33114(14) 0.46373(16) 0.6595(3) 0.093(3) Uani 1 1 d G . . . .
H54 H 0.3138 0.4729 0.6705 0.111 Uiso 1 1 calc R U . . .
C55 C 0.31694(11) 0.42991(15) 0.6281(3) 0.088(3) Uani 1 1 d G . . . .
H55 H 0.2899 0.4160 0.6175 0.105 Uiso 1 1 calc R U . . .
C56 C 0.34225(14) 0.41642(13) 0.6121(2) 0.0709(17) Uani 1 1 d G U . . .
C57 C 0.38175(13) 0.43675(16) 0.6275(3) 0.096(3) Uani 1 1 d G . . . .
H57 H 0.3990 0.4275 0.6166 0.115 Uiso 1 1 calc R U . . .
C58 C 0.39594(12) 0.47057(15) 0.6590(3) 0.099(3) Uani 1 1 d G . . . .
H58 H 0.4229 0.4845 0.6695 0.118 Uiso 1 1 calc R U . . .
C59 C 0.3282(2) 0.3820(2) 0.5744(3) 0.0741(17) Uani 1 1 d . U . . .
C60 C 0.4607(3) 0.5751(3) 0.8168(4) 0.091(2) Uani 1 1 d . U . . .
C61 C 0.4691(3) 0.5489(3) 0.8375(4) 0.095(3) Uani 1 1 d . U . . .
H61 H 0.4533 0.5220 0.8274 0.114 Uiso 1 1 calc R U . . .
C62 C 0.5002(3) 0.5591(2) 0.8736(4) 0.086(2) Uani 1 1 d . U . . .
H62 H 0.5045 0.5391 0.8881 0.103 Uiso 1 1 calc R U . . .
C63 C 0.5241(2) 0.5972(2) 0.8881(4) 0.0774(18) Uani 1 1 d . U . . .
C64A C 0.5098(6) 0.6230(6) 0.8775(11) 0.098(6) Uani 0.5 1 d . U P G 1
H64A H 0.5210 0.6477 0.8954 0.118 Uiso 0.5 1 calc R U P G 1
C65A C 0.4795(6) 0.6127(6) 0.8411(10) 0.097(7) Uani 0.5 1 d . U P G 1
H65A H 0.4713 0.6311 0.8323 0.117 Uiso 0.5 1 calc R U P G 1
C64B C 0.5226(6) 0.6261(6) 0.8546(9) 0.082(5) Uani 0.5 1 d . U P G 2
H64B H 0.5426 0.6531 0.8579 0.099 Uiso 0.5 1 calc R U P G 2
C65B C 0.4929(6) 0.6159(6) 0.8178(10) 0.090(5) Uani 0.5 1 d . U P G 2
H65B H 0.4934 0.6350 0.7937 0.108 Uiso 0.5 1 calc R U P G 2
C66 C 0.5579(2) 0.6094(2) 0.9256(3) 0.0682(19) Uani 1 1 d . . . . .
C67A C 0.4367(8) 0.2938(7) 0.9863(15) 0.145(8) Uani 0.5 1 d D U P F 1
H67A H 0.4534 0.3216 0.9833 0.174 Uiso 0.5 1 d R U P F 1
C67B C 0.4710(5) 0.4995(6) 1.0000 0.068(4) Uani 0.5 2 d S TU P C 2
H67B H 0.4840 0.5276 1.0000 0.081 Uiso 0.5 2 d R U P C 2
C68 C 0.2826(6) 0.1649(5) 0.5000 0.171(8) Uani 1 2 d DS TU P . .
H68 H 0.3092 0.1859 0.5000 0.205 Uiso 1 2 calc R U P E .
O24A O 0.4268(7) 0.4528(7) 0.7822(10) 0.095(6) Uani 0.25 1 d D U P H 1
O24B O 0.2991(8) 0.3602(9) 0.7656(14) 0.131(8) Uani 0.25 1 d D U P H 2
C69A C 0.4031(7) 0.4239(6) 0.8078(7) 0.095(5) Uani 0.5 1 d D U P . .
H69A H 0.4139 0.4227 0.8415 0.114 Uiso 0.25 1 calc R U P H 1
H69B H 0.4067 0.4460 0.7851 0.142 Uiso 0.25 1 calc R U P H 2
H69C H 0.4075 0.4324 0.8455 0.142 Uiso 0.25 1 calc R U P H 2
H69D H 0.4221 0.4157 0.7973 0.142 Uiso 0.25 1 calc R U P H 2
C69B C 0.3332(8) 0.3901(7) 0.7623(11) 0.134(7) Uani 0.5 1 d D U P . .
H69H H 0.3398 0.4108 0.7371 0.161 Uiso 0.25 1 calc R U P H 2
H69E H 0.3444 0.4161 0.7449 0.201 Uiso 0.25 1 calc R U P H 1
H69F H 0.3270 0.3697 0.7350 0.201 Uiso 0.25 1 calc R U P H 1
H69G H 0.3090 0.3844 0.7814 0.201 Uiso 0.25 1 calc R U P H 1
N1 N 0.3625(7) 0.3905(5) 0.8013(6) 0.108(4) Uani 0.5 1 d . U P H .
C70 C 0.3563(8) 0.3593(6) 0.8322(8) 0.117(7) Uani 0.5 1 d . U P . .
H70A H 0.3798 0.3668 0.8544 0.176 Uiso 0.5 1 calc R U P H .
H70B H 0.3334 0.3516 0.8555 0.176 Uiso 0.5 1 calc R U P . .
H70C H 0.3514 0.3370 0.8091 0.176 Uiso 0.5 1 calc R U P . .
O25 O 0.057(2) 0.0924(15) 1.0000 0.137(18) Uani 0.1667 2 d DS TU P . .
C71 C 0.0682(16) 0.0682(12) 1.0000 0.119(14) Uani 0.1667 2 d DS TU P . .
N2 N 0.0496(15) 0.0291(12) 1.0000 0.122(13) Uani 0.1667 2 d DS TU P . .
C72 C 0.0071(15) 0.0053(19) 1.0000 0.122(14) Uani 0.1667 2 d DS TU P . .
C73 C 0.070(2) 0.0070(18) 1.0000 0.117(15) Uani 0.1667 2 d DS TU P . .
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'
N N 0.0311 0.0180 '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
O16 In1 O17 178.4(3) . .
O16 In1 O15 91.72(18) . 7_667
O17 In1 O15 87.1(2) . 7_667
O16 In1 O15 91.72(18) . 2_665
O17 In1 O15 87.1(2) . 2_665
O15 In1 O15 87.7(4) 7_667 2_665
O16 In1 O4 95.47(19) . 8_557
O17 In1 O4 85.7(2) . 8_557
O15 In1 O4 92.3(2) 7_667 8_557
O15 In1 O4 172.8(2) 2_665 8_557
O16 In1 O4 95.47(19) . .
O17 In1 O4 85.7(2) . .
O15 In1 O4 172.8(2) 7_667 .
O15 In1 O4 92.3(2) 2_665 .
O4 In1 O4 86.9(3) 8_557 .
O16 In2 O5A 95.8(4) . 8_557
O16 In2 O5A 95.8(4) . .
O5A In2 O5A 70.9(8) 8_557 .
O16 In2 O1W 179.9(3) . .
O5A In2 O1W 84.3(4) 8_557 .
O5A In2 O1W 84.3(4) . .
O16 In2 O9B 94.7(4) . 8_557
O1W In2 O9B 85.2(4) . 8_557
O16 In2 O9B 94.7(4) . .
O1W In2 O9B 85.2(4) . .
O9B In2 O9B 70.6(8) 8_557 .
O16 In2 O9A 91.7(4) . 8_557
O5A In2 O9A 91.6(6) 8_557 8_557
O5A In2 O9A 161.5(6) . 8_557
O1W In2 O9A 88.3(4) . 8_557
O16 In2 O9A 91.7(4) . .
O5A In2 O9A 161.5(6) 8_557 .
O5A In2 O9A 91.6(6) . .
O1W In2 O9A 88.3(4) . .
O9A In2 O9A 105.1(8) 8_557 .
O16 In2 O5B 91.9(3) . .
O1W In2 O5B 88.2(4) . .
O9B In2 O5B 162.0(5) 8_557 .
O9B In2 O5B 92.2(5) . .
O16 In2 O5B 91.9(3) . 8_557
O1W In2 O5B 88.2(4) . 8_557
O9B In2 O5B 92.2(5) 8_557 8_557
O9B In2 O5B 162.0(5) . 8_557
O5B In2 O5B 104.4(7) . 8_557
O16 In3 O19 178.3(3) . .
O16 In3 O10 94.62(18) . .
O19 In3 O10 84.16(19) . .
O16 In3 O10 94.62(18) . 8_557
O19 In3 O10 84.16(19) . 8_557
O10 In3 O10 88.4(3) . 8_557
O16 In3 O14 92.37(18) . 7_667
O19 In3 O14 88.85(19) . 7_667
O10 In3 O14 173.01(19) . 7_667
O10 In3 O14 90.9(2) 8_557 7_667
O16 In3 O14 92.37(18) . 2_665
O19 In3 O14 88.85(19) . 2_665
O10 In3 O14 90.9(2) . 2_665
O10 In3 O14 173.01(19) 8_557 2_665
O14 In3 O14 88.9(3) 7_667 2_665
O20 In4 O2W 175.9(3) . .
O20 In4 O3 91.27(18) . 11_556
O2W In4 O3 85.8(2) . 11_556
O20 In4 O3 91.27(18) . 6
O2W In4 O3 85.8(2) . 6
O3 In4 O3 88.1(4) 11_556 6
O20 In4 O12 95.97(17) . .
O2W In4 O12 87.0(2) . .
O3 In4 O12 172.8(2) 11_556 .
O3 In4 O12 91.5(2) 6 .
O20 In4 O12 95.96(17) . 8_556
O2W In4 O12 87.0(2) . 8_556
O3 In4 O12 91.5(2) 11_556 8_556
O3 In4 O12 172.8(2) 6 8_556
O12 In4 O12 88.0(3) . 8_556
O7B In5 O7B 64.7(9) 9_556 4
O7B In5 O20 95.3(4) 9_556 .
O7B In5 O20 95.3(4) 4 .
O7B In5 O3W 84.4(4) 9_556 .
O7B In5 O3W 84.4(4) 4 .
O20 In5 O3W 179.7(3) . .
O7B In5 O13B 109.0(6) 9_556 8_556
O7B In5 O13B 168.2(6) 4 8_556
O20 In5 O13B 95.2(5) . 8_556
O3W In5 O13B 85.0(5) . 8_556
O7B In5 O13B 168.2(6) 9_556 .
O7B In5 O13B 109.0(6) 4 .
O20 In5 O13B 95.2(5) . .
O3W In5 O13B 85.0(5) . .
O13B In5 O13B 75.2(9) 8_556 .
O20 In5 O13A 92.6(5) . 8_556
O3W In5 O13A 87.6(5) . 8_556
O20 In5 O13A 92.6(5) . .
O3W In5 O13A 87.6(5) . .
O13A In5 O13A 104.6(9) 8_556 .
O20 In5 O7A 90.1(4) . 9_556
O3W In5 O7A 89.7(4) . 9_556
O13A In5 O7A 73.9(6) 8_556 9_556
O13A In5 O7A 177.0(6) . 9_556
O20 In5 O7A 90.1(4) . 4
O3W In5 O7A 89.7(4) . 4
O13A In5 O7A 177.0(6) 8_556 4
O13A In5 O7A 73.9(6) . 4
O7A In5 O7A 107.4(9) 9_556 4
O20 In6 O21 178.9(3) . .
O20 In6 O2 95.09(16) . 11_556
O21 In6 O2 85.7(2) . 11_556
O20 In6 O2 95.09(16) . 6
O21 In6 O2 85.7(2) . 6
O2 In6 O2 89.9(3) 11_556 6
O20 In6 O8 93.66(18) . 4
O21 In6 O8 85.6(2) . 4
O2 In6 O8 171.1(2) 11_556 4
O2 In6 O8 91.0(2) 6 4
O20 In6 O8 93.66(18) . 9_556
O21 In6 O8 85.6(2) . 9_556
O2 In6 O8 91.0(2) 11_556 9_556
O2 In6 O8 171.1(2) 6 9_556
O8 In6 O8 86.6(3) 4 9_556
C3 O1 C2 116.6(6) . .
C15 O2 In6 129.7(4) . 9_556
C15 O3 In4 138.0(5) . 9_556
C22 O4 In1 131.1(5) . .
C22 O5A In2 138.9(10) . .
C25A O6A C24A 119.3(13) . .
C37A O7A In5 125.6(15) . 11_556
C22 O5B In2 126.1(10) . .
C25B O6B C24B 115.8(14) . .
C37B O7B In5 139.3(12) . 11_556
C37A O8 In6 131.9(10) . 11_556
C37B O8 In6 128.7(10) . 11_556
C44 O9A In2 128.3(10) . .
C44 O9B In2 137.3(10) . .
C44 O10 In3 132.3(5) . .
C47A O11A C46A 117.2(13) . .
C47B O11B C46B 116.7(14) . .
C59 O12 In4 131.1(5) . .
C59 O13A In5 126.4(11) . .
C59 O13B In5 136.9(12) . .
C66 O14 In3 133.5(5) . 7_667
C66 O15 In1 135.5(5) . 7_667
In1 O16 In2 118.5(2) . .
In1 O16 In3 122.7(3) . .
In2 O16 In3 118.8(3) . .
C67A O17 C67A 31(3) 8_557 .
C67A O17 In1 121.1(11) 8_557 .
C67A O17 In1 121.1(11) . .
C67B O19 In3 124.2(12) . .
In4 O20 In5 117.8(3) . .
In4 O20 In6 121.4(3) . .
In5 O20 In6 120.8(3) . .
C68 O21 In6 122.6(10) . .
C1 C1 C1 119.995(5) 4 6
C1 C1 C2 118.1(7) 4 .
C1 C1 C2 121.8(7) 6 .
O1 C2 C1 103.6(6) . .
O1 C2 H2A 111.0 . .
C1 C2 H2A 111.0 . .
O1 C2 H2B 111.0 . .
C1 C2 H2B 111.0 . .
H2A C2 H2B 109.0 . .
O1 C3 C4 115.6(4) . .
O1 C3 C8 124.4(4) . .
C4 C3 C8 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C9 119.9(4) . .
C4 C5 C9 120.1(4) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 120.0 . .
C8 C7 C16 119.4(4) . .
C6 C7 C16 120.5(4) . .
C7 C8 C3 120.0 . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C10 C9 C14 120.0 . .
C10 C9 C5 121.3(4) . .
C14 C9 C5 118.6(4) . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 C15 117.8(4) . .
C11 C12 C15 122.1(4) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
O3 C15 O2 127.1(6) . .
O3 C15 C12 114.5(6) . .
O2 C15 C12 118.3(6) . .
C17 C16 C21 120.0 . .
C17 C16 C7 120.0(4) . .
C21 C16 C7 119.9(4) . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 C22 121.2(5) . .
C20 C19 C22 118.6(5) . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O5A C22 O4 121.6(10) . .
O5B C22 O4 125.8(9) . .
O5A C22 C19 116.0(9) . .
O5B C22 C19 114.3(9) . .
O4 C22 C19 118.7(7) . .
C45A C23A C45A 120(2) 5_565 .
C45A C23A C24A 122.1(19) 5_565 .
C45A C23A C24A 118.2(15) . .
O6A C24A C23A 106.4(13) . .
O6A C24A H24A 110.4 . .
C23A C24A H24A 110.4 . .
O6A C24A H24B 110.4 . .
C23A C24A H24B 110.4 . .
H24A C24A H24B 108.6 . .
O6A C25A C30A 119.7(12) . .
O6A C25A C26A 120.7(15) . .
C30A C25A C26A 119.4(16) . .
C27A C26A C25A 119.9(19) . .
C27A C26A H26A 120.1 . .
C25A C26A H26A 120.1 . .
C26A C27A C28 120.7(19) . .
C26A C27A C31A 124.5(12) . .
C28 C27A C31A 114.8(14) . .
C45B C23B C45B 121(2) 5_565 .
C45B C23B C24B 122(2) 5_565 .
C45B C23B C24B 117.4(16) . .
O6B C24B C23B 105.6(15) . .
O6B C24B H24C 110.6 . .
C23B C24B H24C 110.6 . .
O6B C24B H24D 110.6 . .
C23B C24B H24D 110.6 . .
H24C C24B H24D 108.8 . .
C30B C25B O6B 114.6(12) . .
C30B C25B C26B 121.6(17) . .
O6B C25B C26B 123.8(16) . .
C27B C26B C25B 118.6(19) . .
C27B C26B H26B 120.7 . .
C25B C26B H26B 120.7 . .
C26B C27B C28 118.5(18) . .
C26B C27B C31B 114.5(12) . .
C28 C27B C31B 127.0(15) . .
C29 C28 C27A 119.4(11) . .
C29 C28 C27B 123.9(11) . .
C29 C28 H28 120.3 . .
C27A C28 H28 120.3 . .
C29 C28 H28A 118.0 . .
C27B C28 H28A 118.0 . .
C28 C29 C30B 116.6(12) . .
C28 C29 C30A 120.0(12) . .
C28 C29 C38 120.5(6) . .
C30B C29 C38 122.4(11) . .
C30A C29 C38 119.2(11) . .
C25A C30A C29 120.7(16) . .
C25A C30A H30A 119.6 . .
C29 C30A H30A 119.6 . .
C29 C30B C25B 120.8(17) . .
C29 C30B H30B 119.6 . .
C25B C30B H30B 119.6 . .
C32A C31A C36 122(2) . .
C32A C31A C27A 112.9(11) . .
C36 C31A C27A 124.8(17) . .
C33A C32A C31A 116(2) . .
C33A C32A H32A 122.2 . .
C31A C32A H32A 122.2 . .
C32A C33A C34A 123(2) . .
C32A C33A H33A 118.5 . .
C34A C33A H33A 118.5 . .
C35 C34A C33A 120.6(18) . .
C35 C34A C37A 121.1(14) . .
C33A C34A C37A 118.3(11) . .
C36 C31B C32B 114(2) . .
C36 C31B C27B 119.7(16) . .
C32B C31B C27B 126.2(13) . .
C33B C32B C31B 126(2) . .
C33B C32B H32B 116.9 . .
C31B C32B H32B 116.9 . .
C32B C33B C34B 118(2) . .
C32B C33B H33B 121.2 . .
C34B C33B H33B 121.2 . .
C35 C34B C33B 118(2) . .
C35 C34B C37B 125.4(16) . .
C33B C34B C37B 115.7(12) . .
C34B C35 C36 121.7(13) . .
C34A C35 C36 117.7(11) . .
C34A C35 H35 121.1 . .
C36 C35 H35 121.1 . .
C34B C35 H35A 119.1 . .
C36 C35 H35A 119.1 . .
C31B C36 C35 122.1(13) . .
C35 C36 C31A 120.9(13) . .
C35 C36 H36 119.5 . .
C31A C36 H36 119.5 . .
C31B C36 H36A 119.0 . .
C35 C36 H36A 119.0 . .
O7A C37A O8 128.1(16) . .
O7A C37A C34A 114.5(10) . .
O8 C37A C34A 117.2(12) . .
O8 C37B O7B 125.4(15) . .
O8 C37B C34B 116.2(14) . .
O7B C37B C34B 116.1(13) . .
C39 C38 C43 120.0 . .
C39 C38 C29 117.9(4) . .
C43 C38 C29 122.1(4) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 C44 121.9(4) . .
C40 C41 C44 118.1(4) . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
O9B C44 O10 120.8(9) . .
O10 C44 O9A 126.3(10) . .
O9B C44 C41 116.7(9) . .
O10 C44 C41 119.6(7) . .
O9A C44 C41 112.6(9) . .
C23A C45A C23A 120.4(19) 3_665 .
C23A C45A C46A 119(2) 3_665 .
C23A C45A C46A 120.1(16) . .
O11A C46A C45A 107.4(14) . .
O11A C46A H46A 110.2 . .
C45A C46A H46A 110.2 . .
O11A C46A H46B 110.2 . .
C45A C46A H46B 110.2 . .
H46A C46A H46B 108.5 . .
O11A C47A C52A 116.3(13) . .
O11A C47A C48A 120.0(12) . .
C52A C47A C48A 123.7(14) . .
C47A C48A C49 120.1(16) . .
C47A C48A H48A 120.0 . .
C49 C48A H48A 120.0 . .
C23B C45B C23B 119(2) 3_665 .
C23B C45B C46B 120(2) 3_665 .
C23B C45B C46B 119.8(17) . .
O11B C46B C45B 106.4(16) . .
O11B C46B H46C 110.4 . .
C45B C46B H46C 110.4 . .
O11B C46B H46D 110.4 . .
C45B C46B H46D 110.4 . .
H46C C46B H46D 108.6 . .
C52B C47B C48B 118.6(13) . .
C52B C47B O11B 116.3(13) . .
C48B C47B O11B 125.1(14) . .
C49 C48B C47B 117.6(15) . .
C49 C48B H48B 121.2 . .
C47B C48B H48B 121.2 . .
C48A C49 C50 117.8(12) . .
C48B C49 C50 122.9(12) . .
C48A C49 C53 121.0(12) . .
C48B C49 C53 116.3(12) . .
C50 C49 C53 120.7(6) . .
C51 C50 C49 120.1(7) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C52A C51 C50 122.2(12) . .
C50 C51 C52B 115.5(13) . .
C52A C51 C60 118.2(11) . .
C50 C51 C60 119.5(6) . .
C52B C51 C60 124.4(12) . .
C47A C52A C51 115.8(15) . .
C47A C52A H52A 122.1 . .
C51 C52A H52A 122.1 . .
C47B C52B C51 124.9(15) . .
C47B C52B H52B 117.5 . .
C51 C52B H52B 117.5 . .
C54 C53 C58 120.0 . .
C54 C53 C49 120.7(4) . .
C58 C53 C49 119.2(4) . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 C59 119.3(4) . .
C55 C56 C59 120.5(4) . .
C58 C57 C56 120.0 . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C53 120.0 . .
C57 C58 H58 120.0 . .
C53 C58 H58 120.0 . .
O13B C59 O12 125.0(10) . .
O12 C59 O13A 127.0(9) . .
O13B C59 C56 115.1(10) . .
O12 C59 C56 118.0(7) . .
O13A C59 C56 113.7(9) . .
C61 C60 C65A 115.8(12) . .
C61 C60 C65B 115.2(11) . .
C61 C60 C51 123.7(8) . .
C65A C60 C51 119.9(11) . .
C65B C60 C51 116.6(11) . .
C60 C61 C62 123.1(8) . .
C60 C61 H61 118.5 . .
C62 C61 H61 118.5 . .
C63 C62 C61 120.6(8) . .
C63 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C62 C63 C64A 115.9(11) . .
C62 C63 C64B 115.8(10) . .
C62 C63 C66 122.3(8) . .
C64A C63 C66 119.9(10) . .
C64B C63 C66 119.6(10) . .
C65A C64A C63 120.4(18) . .
C65A C64A H64A 119.8 . .
C63 C64A H64A 119.8 . .
C64A C65A C60 120.8(18) . .
C64A C65A H65A 119.6 . .
C60 C65A H65A 119.6 . .
C65B C64B C63 121.6(17) . .
C65B C64B H64B 119.2 . .
C63 C64B H64B 119.2 . .
C64B C65B C60 118.2(19) . .
C64B C65B H65B 120.9 . .
C60 C65B H65B 120.9 . .
O14 C66 O15 126.5(7) . .
O14 C66 C63 116.0(6) . .
O15 C66 C63 117.6(7) . .
O17 C67A O23A 127(3) . .
O17 C67A O23A 107(2) . 8_557
O23A C67A O23A 46(3) . 8_557
O17 C67A H67A 115.2 . .
O23A C67A H67A 117.9 . .
O23A C67A H67A 116.3 8_557 .
O23B C67B O23B 0.0(18) 7_667 2_665
O23B C67B O19 180(2) 7_667 .
O23B C67B O19 180(2) 2_665 .
O23B C67B O23B 51.6(16) 7_667 .
O23B C67B O23B 51.6(16) 2_665 .
O19 C67B O23B 128.1(19) . .
O23B C67B H67B 65.1 7_667 .
O23B C67B H67B 65.1 2_665 .
O19 C67B H67B 115.3 . .
O23B C67B H67B 116.7 . .
O22 C68 O21 139(2) . .
O22 C68 H68 110.4 . .
O21 C68 H68 110.4 . .
O24A C69A N1 138(2) . .
O24A C69A H69A 111.0 . .
N1 C69A H69A 111.0 . .
N1 C69A H69B 109.5 . .
N1 C69A H69C 109.5 . .
H69B C69A H69C 109.5 . .
N1 C69A H69D 109.5 . .
H69B C69A H69D 109.5 . .
H69C C69A H69D 109.5 . .
O24B C69B N1 114(3) . .
O24B C69B H69H 122.8 . .
N1 C69B H69H 122.8 . .
N1 C69B H69E 109.5 . .
N1 C69B H69F 109.5 . .
H69E C69B H69F 109.5 . .
N1 C69B H69G 109.5 . .
H69E C69B H69G 109.5 . .
H69F C69B H69G 109.5 . .
C70 N1 C69B 125(2) . .
C70 N1 C69A 111.2(19) . .
C69B N1 C69A 123.9(18) . .
N1 C70 H70A 109.5 . .
N1 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N1 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C73 C71 C73 0(10) 11_557 6
C73 C71 O25 28(10) 11_557 .
C73 C71 O25 28(10) 6 .
C73 C71 N2 106(10) 11_557 .
C73 C71 N2 106(10) 6 .
O25 C71 N2 134(3) . .
C73 C71 N2 37(10) 11_557 6
C73 C71 N2 37(10) 6 6
O25 C71 N2 65(4) . 6
N2 C71 N2 69(3) . 6
C73 C71 N2 37(10) 11_557 11_557
C73 C71 N2 37(10) 6 11_557
O25 C71 N2 65(4) . 11_557
N2 C71 N2 69(3) . 11_557
N2 C71 N2 0.000(5) 6 11_557
C71 N2 C73 122.7(8) . .
C71 N2 C72 122.6(8) . .
C73 N2 C72 114.7(7) . .
C71 N2 O25 84(2) . 9_557
C73 N2 O25 39(2) . 9_557
C72 N2 O25 153(2) . 9_557
C71 N2 C72 132(4) . 5
C73 N2 C72 105(4) . 5
C72 N2 C72 9(4) . 5
O25 N2 C72 144(4) 9_557 5
C71 N2 C72 132(4) . 12_557
C73 N2 C72 105(4) . 12_557
C72 N2 C72 9(4) . 12_557
O25 N2 C72 144(4) 9_557 12_557
C72 N2 C72 0(7) 5 12_557
N2 C72 N2 69(2) . 11_557
N2 C72 N2 69(2) . 6
N2 C72 N2 0(4) 11_557 6
N2 C72 N2 67(3) . 9_557
N2 C72 N2 135(3) 11_557 9_557
N2 C72 N2 135(3) 6 9_557
N2 C72 N2 67(3) . 4
N2 C72 N2 135(3) 11_557 4
N2 C72 N2 135(3) 6 4
N2 C72 N2 0(2) 9_557 4
N2 C72 N2 129(4) . 3
N2 C72 N2 60(3) 11_557 3
N2 C72 N2 60(3) 6 3
N2 C72 N2 164(3) 9_557 3
N2 C72 N2 164(3) 4 3
N2 C72 N2 124(5) . 5
N2 C72 N2 167(4) 11_557 5
N2 C72 N2 167(4) 6 5
N2 C72 N2 58(2) 9_557 5
N2 C72 N2 58(2) 4 5
N2 C72 N2 107(2) 3 5
O25 C73 N2 151(6) 9_557 4
O25 C73 N2 151(6) 9_557 9_557
N2 C73 N2 0(6) 4 9_557
O25 C73 N2 78(4) 9_557 .
N2 C73 N2 73(2) 4 .
N2 C73 N2 73(2) 9_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W In2 2.091(8) .
O2W In4 2.110(7) .
O3W In5 2.106(8) .
In1 O16 2.020(6) .
In1 O17 2.100(8) .
In1 O15 2.167(5) 7_667
In1 O15 2.167(5) 2_665
In1 O4 2.196(5) 8_557
In1 O4 2.196(5) .
In2 O16 2.038(6) .
In2 O5A 2.085(11) 8_557
In2 O5A 2.085(11) .
In2 O9B 2.106(13) 8_557
In2 O9B 2.106(13) .
In2 O9A 2.161(14) 8_557
In2 O9A 2.161(14) .
In2 O5B 2.222(12) .
In2 O5B 2.222(12) 8_557
In3 O16 2.041(5) .
In3 O19 2.104(6) .
In3 O10 2.174(5) .
In3 O10 2.174(5) 8_557
In3 O14 2.175(5) 7_667
In3 O14 2.175(5) 2_665
In4 O20 2.023(6) .
In4 O3 2.137(5) 11_556
In4 O3 2.137(5) 6
In4 O12 2.161(5) .
In4 O12 2.161(5) 8_556
In5 O7B 2.023(12) 9_556
In5 O7B 2.023(12) 4
In5 O20 2.032(5) .
In5 O13B 2.124(15) 8_556
In5 O13B 2.124(15) .
In5 O13A 2.156(15) 8_556
In5 O13A 2.156(15) .
In5 O7A 2.229(11) 9_556
In5 O7A 2.229(11) 4
In6 O20 2.035(5) .
In6 O21 2.097(7) .
In6 O2 2.169(4) 11_556
In6 O2 2.169(4) 6
In6 O8 2.201(5) 4
In6 O8 2.201(5) 9_556
O1 C3 1.357(6) .
O1 C2 1.443(10) .
O2 C15 1.266(9) .
O2 In6 2.169(4) 9_556
O3 C15 1.252(9) .
O3 In4 2.137(5) 9_556
O4 C22 1.281(10) .
O5A C22 1.240(12) .
O6A C25A 1.363(14) .
O6A C24A 1.450(15) .
O7A C37A 1.256(8) .
O7A In5 2.229(11) 11_556
O5B C22 1.250(12) .
O6B C25B 1.388(15) .
O6B C24B 1.417(16) .
O7B C37B 1.258(8) .
O7B In5 2.023(12) 11_556
O8 C37A 1.257(8) .
O8 C37B 1.258(8) .
O8 In6 2.201(5) 11_556
O9A C44 1.303(15) .
O9B C44 1.249(15) .
O10 C44 1.256(9) .
O11A C47A 1.369(14) .
O11A C46A 1.435(15) .
O11B C47B 1.392(15) .
O11B C46B 1.411(16) .
O12 C59 1.243(9) .
O13A C59 1.322(17) .
O13B C59 1.218(18) .
O14 C66 1.231(9) .
O14 In3 2.175(5) 7_667
O15 C66 1.240(9) .
O15 In1 2.167(5) 7_667
O17 C67A 1.27(3) 8_557
O17 C67A 1.27(3) .
O19 C67B 1.25(2) .
O21 C68 1.262(16) .
O22 C68 1.260(15) .
O23A C67A 1.250(17) .
O23B C67B 1.28(3) .
C1 C1 1.387(7) 4
C1 C1 1.387(7) 6
C1 C2 1.508(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 C9 1.499(5) .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C7 C16 1.492(5) .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 C13 1.3900 .
C12 C15 1.500(8) .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 C22 1.481(8) .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 H21 0.9500 .
C23A C45A 1.36(3) 5_565
C23A C45A 1.40(3) .
C23A C24A 1.492(16) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C25A C30A 1.383(10) .
C25A C26A 1.391(9) .
C26A C27A 1.383(10) .
C26A H26A 0.9500 .
C27A C28 1.388(10) .
C27A C31A 1.53(3) .
C23B C45B 1.41(3) 5_565
C23B C45B 1.40(3) .
C23B C24B 1.489(16) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B C30B 1.386(10) .
C25B C26B 1.392(10) .
C26B C27B 1.386(10) .
C26B H26B 0.9500 .
C27B C28 1.391(10) .
C27B C31B 1.43(3) .
C28 C29 1.384(8) .
C28 H28 0.9500 .
C28 H28A 0.9500 .
C29 C30B 1.387(10) .
C29 C30A 1.386(10) .
C29 C38 1.484(9) .
C30A H30A 0.9500 .
C30B H30B 0.9500 .
C31A C32A 1.390(10) .
C31A C36 1.393(10) .
C32A C33A 1.389(10) .
C32A H32A 0.9500 .
C33A C34A 1.391(10) .
C33A H33A 0.9500 .
C34A C35 1.380(10) .
C34A C37A 1.51(2) .
C31B C36 1.381(10) .
C31B C32B 1.390(10) .
C32B C33B 1.383(10) .
C32B H32B 0.9500 .
C33B C34B 1.390(10) .
C33B H33B 0.9500 .
C34B C35 1.379(10) .
C34B C37B 1.44(3) .
C35 C36 1.390(13) .
C35 H35 0.9500 .
C35 H35A 0.9500 .
C36 H36 0.9500 .
C36 H36A 0.9500 .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 C44 1.462(9) .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 H43 0.9500 .
C45A C23A 1.36(3) 3_665
C45A C46A 1.503(15) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C47A C52A 1.371(9) .
C47A C48A 1.378(9) .
C48A C49 1.382(10) .
C48A H48A 0.9500 .
C45B C23B 1.41(3) 3_665
C45B C46B 1.495(16) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C47B C52B 1.388(9) .
C47B C48B 1.386(9) .
C48B C49 1.387(10) .
C48B H48B 0.9500 .
C49 C50 1.393(8) .
C49 C53 1.492(8) .
C50 C51 1.392(8) .
C50 H50 0.9500 .
C51 C52A 1.385(9) .
C51 C52B 1.392(10) .
C51 C60 1.490(12) .
C52A H52A 0.9500 .
C52B H52B 0.9500 .
C53 C54 1.3900 .
C53 C58 1.3900 .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 C59 1.501(8) .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 H58 0.9500 .
C60 C61 1.323(13) .
C60 C65A 1.41(2) .
C60 C65B 1.46(2) .
C61 C62 1.399(12) .
C61 H61 0.9500 .
C62 C63 1.350(11) .
C62 H62 0.9500 .
C63 C64A 1.40(2) .
C63 C64B 1.43(2) .
C63 C66 1.488(11) .
C64A C65A 1.38(3) .
C64A H64A 0.9500 .
C65A H65A 0.9500 .
C64B C65B 1.37(3) .
C64B H64B 0.9500 .
C65B H65B 0.9500 .
C67A O23A 1.52(3) 8_557
C67A H67A 0.9498 .
C67B O23B 1.21(3) 7_667
C67B O23B 1.21(3) 2_665
C67B H67B 0.9495 .
C68 H68 0.9500 .
O24A C69A 1.220(18) .
O24B C69B 1.260(19) .
C69A N1 1.48(3) .
C69A H69A 0.9500 .
C69A H69B 0.9800 .
C69A H69C 0.9800 .
C69A H69D 0.9800 .
C69B N1 1.50(3) .
C69B H69H 0.9500 .
C69B H69E 0.9800 .
C69B H69F 0.9800 .
C69B H69G 0.9800 .
N1 C70 1.36(3) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O25 C71 1.21(2) .
C71 C73 0.25(4) 11_557
C71 C73 0.25(4) 6
C71 N2 1.321(10) .
C71 N2 1.63(6) 6
C71 N2 1.63(6) 11_557
N2 C73 1.438(10) .
N2 C72 1.439(10) .
N2 O25 1.57(9) 9_557
N2 C72 1.78(11) 5
N2 C72 1.78(11) 12_557
C72 N2 1.54(9) 11_557
C72 N2 1.54(9) 6
C72 N2 1.62(7) 9_557
C72 N2 1.62(7) 4
C72 N2 1.78(11) 3
C72 N2 1.85(8) 5
C73 O25 1.00(7) 9_557
C73 N2 1.41(9) 4
C73 N2 1.41(9) 9_557
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
C3 O1 C2 C1 -166.8(8) . .
C1 C1 C2 O1 67.7(8) 4 .
C1 C1 C2 O1 -108.0(6) 6 .
C2 O1 C3 C4 153.7(7) . .
C2 O1 C3 C8 -27.4(11) . .
O1 C3 C4 C5 179.0(8) . .
C8 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C9 -179.8(7) . .
C4 C5 C6 C7 0.0 . .
C9 C5 C6 C7 179.8(7) . .
C5 C6 C7 C8 0.0 . .
C5 C6 C7 C16 178.9(7) . .
C6 C7 C8 C3 0.0 . .
C16 C7 C8 C3 -178.9(7) . .
O1 C3 C8 C7 -178.9(9) . .
C4 C3 C8 C7 0.0 . .
C6 C5 C9 C10 146.3(5) . .
C4 C5 C9 C10 -33.9(8) . .
C6 C5 C9 C14 -31.3(7) . .
C4 C5 C9 C14 148.6(5) . .
C14 C9 C10 C11 0.0 . .
C5 C9 C10 C11 -177.5(7) . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C10 C11 C12 C15 177.5(7) . .
C11 C12 C13 C14 0.0 . .
C15 C12 C13 C14 -177.6(6) . .
C12 C13 C14 C9 0.0 . .
C10 C9 C14 C13 0.0 . .
C5 C9 C14 C13 177.6(7) . .
In4 O3 C15 O2 1.5(14) 9_556 .
In4 O3 C15 C12 -175.5(6) 9_556 .
In6 O2 C15 O3 -0.6(12) 9_556 .
In6 O2 C15 C12 176.2(4) 9_556 .
C13 C12 C15 O3 12.9(9) . .
C11 C12 C15 O3 -164.7(6) . .
C13 C12 C15 O2 -164.3(6) . .
C11 C12 C15 O2 18.1(9) . .
C8 C7 C16 C17 138.8(5) . .
C6 C7 C16 C17 -40.1(7) . .
C8 C7 C16 C21 -37.7(8) . .
C6 C7 C16 C21 143.4(5) . .
C21 C16 C17 C18 0.0 . .
C7 C16 C17 C18 -176.6(7) . .
C16 C17 C18 C19 0.0 . .
C17 C18 C19 C20 0.0 . .
C17 C18 C19 C22 175.5(7) . .
C18 C19 C20 C21 0.0 . .
C22 C19 C20 C21 -175.6(7) . .
C19 C20 C21 C16 0.0 . .
C17 C16 C21 C20 0.0 . .
C7 C16 C21 C20 176.6(7) . .
In2 O5A C22 O4 29(2) . .
In2 O5A C22 C19 -172.9(12) . .
In2 O5B C22 O4 -44.0(17) . .
In2 O5B C22 C19 149.0(8) . .
In1 O4 C22 O5A -9.6(14) . .
In1 O4 C22 O5B 26.7(15) . .
In1 O4 C22 C19 -166.8(5) . .
C18 C19 C22 O5A -156.3(10) . .
C20 C19 C22 O5A 19.2(12) . .
C18 C19 C22 O5B 170.2(9) . .
C20 C19 C22 O5B -14.3(12) . .
C18 C19 C22 O4 2.2(10) . .
C20 C19 C22 O4 177.7(6) . .
C25A O6A C24A C23A -155.8(18) . .
C45A C23A C24A O6A -118(2) 5_565 .
C45A C23A C24A O6A 58(2) . .
C24A O6A C25A C30A 152.4(14) . .
C24A O6A C25A C26A -22(2) . .
O6A C25A C26A C27A 174(2) . .
C30A C25A C26A C27A 0.0(3) . .
C25A C26A C27A C28 -0.1(3) . .
C25A C26A C27A C31A 176.3(14) . .
C25B O6B C24B C23B -173(2) . .
C45B C23B C24B O6B -117(3) 5_565 .
C45B C23B C24B O6B 59(3) . .
C24B O6B C25B C30B 168.2(16) . .
C24B O6B C25B C26B -13(3) . .
C30B C25B C26B C27B -0.1(3) . .
O6B C25B C26B C27B -179(2) . .
C25B C26B C27B C28 -0.1(3) . .
C25B C26B C27B C31B 178.5(13) . .
C26A C27A C28 C29 0.2(6) . .
C31A C27A C28 C29 -176.5(12) . .
C26B C27B C28 C29 0.1(7) . .
C31B C27B C28 C29 -178.3(14) . .
C27B C28 C29 C30B 0.0(9) . .
C27A C28 C29 C30A -0.2(9) . .
C27A C28 C29 C38 173.7(11) . .
C27B C28 C29 C38 -172.4(11) . .
O6A C25A C30A C29 -174(2) . .
C26A C25A C30A C29 0.1(7) . .
C28 C29 C30A C25A 0.1(9) . .
C38 C29 C30A C25A -173.9(11) . .
C28 C29 C30B C25B -0.2(8) . .
C38 C29 C30B C25B 172.1(11) . .
O6B C25B C30B C29 179(2) . .
C26B C25B C30B C29 0.2(7) . .
C26A C27A C31A C32A -28.2(12) . .
C28 C27A C31A C32A 148.3(10) . .
C26A C27A C31A C36 148.3(11) . .
C28 C27A C31A C36 -35.2(18) . .
C36 C31A C32A C33A 0.0(3) . .
C27A C31A C32A C33A 176.6(12) . .
C31A C32A C33A C34A 0.1(3) . .
C32A C33A C34A C35 -0.2(6) . .
C32A C33A C34A C37A 178.7(19) . .
C26B C27B C31B C36 154.7(12) . .
C28 C27B C31B C36 -27(2) . .
C26B C27B C31B C32B -28.8(14) . .
C28 C27B C31B C32B 149.6(12) . .
C36 C31B C32B C33B 0.0(3) . .
C27B C31B C32B C33B -176.6(15) . .
C31B C32B C33B C34B 0.1(3) . .
C32B C33B C34B C35 -0.3(7) . .
C32B C33B C34B C37B 173(2) . .
C33B C34B C35 C36 0.4(9) . .
C37B C34B C35 C36 -172(3) . .
C33A C34A C35 C36 0.2(8) . .
C37A C34A C35 C36 -178.7(19) . .
C32B C31B C36 C35 0.1(7) . .
C27B C31B C36 C35 176.9(13) . .
C34B C35 C36 C31B -0.3(10) . .
C34A C35 C36 C31A -0.1(8) . .
C32A C31A C36 C35 0.0(6) . .
C27A C31A C36 C35 -176.2(12) . .
In5 O7A C37A O8 -41(5) 11_556 .
In5 O7A C37A C34A 144.2(17) 11_556 .
In6 O8 C37A O7A 20(5) 11_556 .
In6 O8 C37A C34A -165.0(12) 11_556 .
C35 C34A C37A O7A 178(2) . .
C33A C34A C37A O7A 0(4) . .
C35 C34A C37A O8 3(4) . .
C33A C34A C37A O8 -176(2) . .
In6 O8 C37B O7B 6(6) 11_556 .
In6 O8 C37B C34B -156.3(17) 11_556 .
In5 O7B C37B O8 19(7) 11_556 .
In5 O7B C37B C34B -178.6(16) 11_556 .
C35 C34B C37B O8 -8(5) . .
C33B C34B C37B O8 180(3) . .
C35 C34B C37B O7B -172(2) . .
C33B C34B C37B O7B 16(4) . .
C28 C29 C38 C39 -30.8(9) . .
C30B C29 C38 C39 157.3(9) . .
C30A C29 C38 C39 143.2(9) . .
C28 C29 C38 C43 150.7(6) . .
C30B C29 C38 C43 -21.2(12) . .
C30A C29 C38 C43 -35.3(12) . .
C43 C38 C39 C40 0.0 . .
C29 C38 C39 C40 -178.5(7) . .
C38 C39 C40 C41 0.0 . .
C39 C40 C41 C42 0.0 . .
C39 C40 C41 C44 -179.7(7) . .
C40 C41 C42 C43 0.0 . .
C44 C41 C42 C43 179.6(7) . .
C41 C42 C43 C38 0.0 . .
C39 C38 C43 C42 0.0 . .
C29 C38 C43 C42 178.5(7) . .
In2 O9B C44 O10 -37.4(19) . .
In2 O9B C44 C41 162.0(10) . .
In3 O10 C44 O9B 15.8(14) . .
In3 O10 C44 O9A -18.9(16) . .
In3 O10 C44 C41 175.9(5) . .
In2 O9A C44 O10 36(2) . .
In2 O9A C44 C41 -158.3(10) . .
C42 C41 C44 O9B 162.2(9) . .
C40 C41 C44 O9B -18.1(12) . .
C42 C41 C44 O10 1.3(11) . .
C40 C41 C44 O10 -179.0(6) . .
C42 C41 C44 O9A -165.8(10) . .
C40 C41 C44 O9A 13.9(12) . .
C45A C23A C45A C23A -3(5) 5_565 3_665
C24A C23A C45A C23A -178.8(14) . 3_665
C45A C23A C45A C46A -179.7(14) 5_565 .
C24A C23A C45A C46A 4(3) . .
C47A O11A C46A C45A -169.6(12) . .
C23A C45A C46A O11A 69(2) 3_665 .
C23A C45A C46A O11A -114(2) . .
C46A O11A C47A C52A 155.1(13) . .
C46A O11A C47A C48A -24.9(13) . .
O11A C47A C48A C49 180.0(3) . .
C52A C47A C48A C49 0.0(3) . .
C45B C23B C45B C23B -6(6) 5_565 3_665
C24B C23B C45B C23B 178.2(18) . 3_665
C45B C23B C45B C46B -178.8(17) 5_565 .
C24B C23B C45B C46B 5(4) . .
C47B O11B C46B C45B 169.8(14) . .
C23B C45B C46B O11B 75(3) 3_665 .
C23B C45B C46B O11B -113(3) . .
C46B O11B C47B C52B 160.9(15) . .
C46B O11B C47B C48B -19.2(15) . .
C52B C47B C48B C49 0.0(3) . .
O11B C47B C48B C49 -179.9(3) . .
C47A C48A C49 C50 2.8(7) . .
C47A C48A C49 C53 174.5(8) . .
C47B C48B C49 C50 -3.4(8) . .
C47B C48B C49 C53 -179.4(8) . .
C48A C49 C50 C51 -5.7(14) . .
C48B C49 C50 C51 6.7(15) . .
C53 C49 C50 C51 -177.4(9) . .
C49 C50 C51 C52A 6.0(16) . .
C49 C50 C51 C52B -6.2(14) . .
C49 C50 C51 C60 -177.9(9) . .
O11A C47A C52A C51 -179.9(5) . .
C48A C47A C52A C51 0.1(6) . .
C50 C51 C52A C47A -3.1(10) . .
C60 C51 C52A C47A -179.3(9) . .
C48B C47B C52B C51 0.1(7) . .
O11B C47B C52B C51 180.0(5) . .
C50 C51 C52B C47B 3.0(10) . .
C60 C51 C52B C47B 174.2(10) . .
C48A C49 C53 C54 -27.5(9) . .
C48B C49 C53 C54 -39.9(8) . .
C50 C49 C53 C54 143.9(8) . .
C48A C49 C53 C58 149.0(5) . .
C48B C49 C53 C58 136.6(5) . .
C50 C49 C53 C58 -39.5(11) . .
C58 C53 C54 C55 0.0 . .
C49 C53 C54 C55 176.5(7) . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C57 0.0 . .
C54 C55 C56 C59 -174.9(6) . .
C55 C56 C57 C58 0.0 . .
C59 C56 C57 C58 174.9(6) . .
C56 C57 C58 C53 0.0 . .
C54 C53 C58 C57 0.0 . .
C49 C53 C58 C57 -176.6(7) . .
In5 O13B C59 O12 -21(2) . .
In5 O13B C59 C56 174.7(11) . .
In4 O12 C59 O13B 7.3(16) . .
In4 O12 C59 O13A -23.2(16) . .
In4 O12 C59 C56 170.9(5) . .
In5 O13A C59 O12 39(2) . .
In5 O13A C59 C56 -154.7(9) . .
C57 C56 C59 O13B -13.3(12) . .
C55 C56 C59 O13B 161.6(10) . .
C57 C56 C59 O12 -178.5(6) . .
C55 C56 C59 O12 -3.5(10) . .
C57 C56 C59 O13A 13.8(12) . .
C55 C56 C59 O13A -171.3(10) . .
C52A C51 C60 C61 156.3(10) . .
C50 C51 C60 C61 -20.0(17) . .
C52B C51 C60 C61 169.2(10) . .
C52A C51 C60 C65A -14.4(19) . .
C50 C51 C60 C65A 169.3(16) . .
C50 C51 C60 C65B 135.1(14) . .
C52B C51 C60 C65B -35.8(17) . .
C65A C60 C61 C62 -13(2) . .
C65B C60 C61 C62 21.1(19) . .
C51 C60 C61 C62 176.4(10) . .
C60 C61 C62 C63 -1.7(18) . .
C61 C62 C63 C64A 17.1(19) . .
C61 C62 C63 C64B -16.1(17) . .
C61 C62 C63 C66 -178.8(9) . .
C62 C63 C64A C65A -18(3) . .
C66 C63 C64A C65A 177.3(19) . .
C63 C64A C65A C60 4(4) . .
C61 C60 C65A C64A 11(3) . .
C51 C60 C65A C64A -177.5(19) . .
C62 C63 C64B C65B 14(3) . .
C66 C63 C64B C65B 177.1(17) . .
C63 C64B C65B C60 5(3) . .
C61 C60 C65B C64B -22(3) . .
C51 C60 C65B C64B -179.6(16) . .
In3 O14 C66 O15 12.7(13) 7_667 .
In3 O14 C66 C63 -168.5(5) 7_667 .
In1 O15 C66 O14 -12.3(14) 7_667 .
In1 O15 C66 C63 168.9(6) 7_667 .
C62 C63 C66 O14 6.6(13) . .
C64A C63 C66 O14 170.0(15) . .
C64B C63 C66 O14 -155.6(12) . .
C62 C63 C66 O15 -174.5(9) . .
C64A C63 C66 O15 -11.0(18) . .
C64B C63 C66 O15 23.4(16) . .
C67A O17 C67A O23A 91(4) 8_557 .
In1 O17 C67A O23A -169(3) . .
C67A O17 C67A O23A 43(2) 8_557 8_557
In1 O17 C67A O23A 143.0(14) . 8_557
In3 O19 C67B O23B 0.0 . .
In6 O21 C68 O22 180.0 . .
O24B C69B N1 C70 11(4) . .
O24B C69B N1 C69A -175(2) . .
O24A C69A N1 C70 156(3) . .
O24A C69A N1 C69B -20(4) . .
C73 C71 N2 C73 180.0 11_557 .
C73 C71 N2 C73 180.0 6 .
O25 C71 N2 C73 180.0 . .
N2 C71 N2 C73 180.0 6 .
N2 C71 N2 C73 180.0 11_557 .
C73 C71 N2 C72 0.0 11_557 .
C73 C71 N2 C72 0.0 6 .
O25 C71 N2 C72 0.0 . .
N2 C71 N2 C72 0.0 6 .
N2 C71 N2 C72 0.0 11_557 .
C73 C71 N2 O25 180.0 11_557 9_557
C73 C71 N2 O25 180.0 6 9_557
O25 C71 N2 O25 180.0 . 9_557
N2 C71 N2 O25 180.0 6 9_557
N2 C71 N2 O25 180.0 11_557 9_557
C73 C71 N2 C72 0.0 11_557 5
C73 C71 N2 C72 0.0 6 5
O25 C71 N2 C72 0.0 . 5
N2 C71 N2 C72 0.0 6 5
N2 C71 N2 C72 0.0 11_557 5
C73 C71 N2 C72 0.0 11_557 12_557
C73 C71 N2 C72 0.0 6 12_557
O25 C71 N2 C72 0.0 . 12_557
N2 C71 N2 C72 0.0 6 12_557
N2 C71 N2 C72 0.0 11_557 12_557
C71 N2 C72 N2 0.0 . 11_557
C73 N2 C72 N2 180.0 . 11_557
O25 N2 C72 N2 180.0 9_557 11_557
C72 N2 C72 N2 180.0 5 11_557
C72 N2 C72 N2 180.0 12_557 11_557
C71 N2 C72 N2 0.0 . 6
C73 N2 C72 N2 180.0 . 6
O25 N2 C72 N2 180.0 9_557 6
C72 N2 C72 N2 180.0 5 6
C72 N2 C72 N2 180.0 12_557 6
C71 N2 C72 N2 180.0 . 9_557
C73 N2 C72 N2 0.0 . 9_557
O25 N2 C72 N2 0.0 9_557 9_557
C72 N2 C72 N2 0.0 5 9_557
C72 N2 C72 N2 0.0 12_557 9_557
C71 N2 C72 N2 180.0 . 4
C73 N2 C72 N2 0.0 . 4
O25 N2 C72 N2 0.0 9_557 4
C72 N2 C72 N2 0.0 5 4
C72 N2 C72 N2 0.0 12_557 4
C71 N2 C72 N2 0.0 . 3
C73 N2 C72 N2 180.0 . 3
O25 N2 C72 N2 180.0 9_557 3
C72 N2 C72 N2 180.0 5 3
C72 N2 C72 N2 180.0 12_557 3
C71 N2 C72 N2 180.0 . 5
C73 N2 C72 N2 0.0 . 5
O25 N2 C72 N2 0.0 9_557 5
C72 N2 C72 N2 0.0 5 5
C72 N2 C72 N2 0.0 12_557 5
C71 N2 C73 O25 0.0 . 9_557
C72 N2 C73 O25 180.0 . 9_557
C72 N2 C73 O25 180.0 5 9_557
C72 N2 C73 O25 180.0 12_557 9_557
C71 N2 C73 N2 180.0 . 4
C72 N2 C73 N2 0.0 . 4
O25 N2 C73 N2 180.0 9_557 4
C72 N2 C73 N2 0.0 5 4
C72 N2 C73 N2 0.0 12_557 4
C71 N2 C73 N2 180.0 . 9_557
C72 N2 C73 N2 0.0 . 9_557
O25 N2 C73 N2 180.0 9_557 9_557
C72 N2 C73 N2 0.0 5 9_557
C72 N2 C73 N2 0.0 12_557 9_557
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 1625 449 ' '
2 -0.016 0.181 0.079 13734 3784 ' '
