#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:23:15 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514347.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_4514347
loop_
_publ_author_name
'Nguyen, Phuong T. K.'
'Nguyen, Huong T. D.'
'Nguyen, Hung N.'
'Trickett, Christopher A.'
'Ton, Quang T.'
'Gutiérrez-Puebla, Enrique'
'Monge, M. Angeles'
'Cordova, Kyle E.'
'Gándara, Felipe'
_publ_section_title
;
 New Metal-Organic Frameworks for Chemical Fixation of CO2.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              733
_journal_page_last               744
_journal_paper_doi               10.1021/acsami.7b16163
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C53 H36 In2 N O16, C2 H8 N, C3 N O'
_chemical_formula_sum            'C58 H44 In2 N3 O17'
_chemical_formula_weight         1284.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.666(3)
_cell_length_b                   29.888(6)
_cell_length_c                   15.424(3)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    150
_cell_measurement_theta_max      65.076
_cell_measurement_theta_min      2.957
_cell_volume                     5397(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38448
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        65.155
_diffrn_reflns_theta_max         65.155
_diffrn_reflns_theta_min         2.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.480
_exptl_absorpt_correction_T_max  0.5500
_exptl_absorpt_correction_T_min  0.3552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1229 before and 0.0899 after correction. The Ratio of minimum to maximum transmission is 0.6458. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         8718
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0675
_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)+(0.1601P)²+1.7982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6112
_reflns_number_total             8718
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b16163_si_003.cif
_cod_data_source_block           hu_in19_0m_a
_cod_depositor_comments
'Adding full bibliography for 4514347--4514349.cif.'
_cod_database_code               4514347
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C35 \\sim C36: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C28 \\sim C29: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C11 \\sim C12 \\sim C13 \\sim C8 \\sim C9 \\sim C10: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C42 \\sim C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C2 \\sim C3: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 1.7A with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C50) = Uanis(C49)
Uanis(C34) = Uanis(C31)
Uanis(O9) = Uanis(O8)
Uanis(C1) = Uanis(C2)
3.a Rotating group:
 O2(H2A,H2B)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C37(H37), C46(H46), C6(H6), C7(H7), C32(H32), C40(H40),
 C18(H18), C25(H25), C23(H23), C19(H19), C47(H47), C33(H33), C29(H29), C26(H26),
  C4(H4), C30(H30), C36(H36), C44(H44), C3(H3), C22(H22), C39(H39), C43(H43),
 C53(H53)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C52(H52A,H52B,H52C), C50(H50A,H50B,
 H50C), C54(H54A,H54B,H54C)
;
_olex2_submission_original_sample_id MOF-894
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
In1 In 0.54602(5) 0.31507(2) 0.99520(4) 0.0147(2) Uani 1 1 d . .
In2 In 0.97844(5) 0.81952(2) 0.62358(5) 0.0165(2) Uani 1 1 d . .
O6 O 0.5024(6) 0.2558(2) 0.4124(5) 0.0204(15) Uani 1 1 d . .
O2 O 0.3711(6) 0.3295(2) 0.9083(5) 0.0211(15) Uani 1 1 d . .
H2A H 0.352749 0.320572 0.848669 0.032 Uiso 1 1 d GR .
H2B H 0.356673 0.358938 0.906358 0.032 Uiso 1 1 d GR .
O7 O 0.6662(5) 0.2400(2) 0.5247(5) 0.0199(14) Uani 1 1 d . .
O11 O 0.9966(6) 0.6169(2) 0.2039(5) 0.0233(15) Uani 1 1 d . .
O8 O 0.5359(6) 0.3785(2) 0.0667(5) 0.0210(10) Uani 1 1 d . .
O12 O 1.1470(5) 0.8038(2) 0.6194(5) 0.0214(15) Uani 1 1 d . .
O10 O 0.8838(5) 0.6698(2) 0.2159(5) 0.0206(14) Uani 1 1 d . .
O14 O 0.9251(7) 0.7554(2) 0.5730(5) 0.0297(18) Uani 1 1 d . .
O9 O 0.6825(6) 0.3350(2) 0.1418(5) 0.0210(10) Uani 1 1 d . .
O3 O 0.5848(6) 0.3460(2) 0.8888(5) 0.0236(15) Uani 1 1 d . .
O13 O 1.1188(6) 0.7837(2) 0.7456(5) 0.0295(17) Uani 1 1 d . .
O4 O 0.7531(7) 0.3686(2) 0.9920(5) 0.0311(17) Uani 1 1 d . .
O1 O 0.4766(5) 0.2764(2) 1.0831(5) 0.0217(14) Uiso 1 1 d . .
O15 O 0.7565(6) 0.7612(2) 0.5850(6) 0.0361(19) Uani 1 1 d . .
N1 N 0.3677(8) 0.2616(3) 1.1634(7) 0.032(2) Uiso 1 1 d . .
O16 O 0.9646(7) 0.6451(2) 1.0002(5) 0.038(2) Uani 1 1 d . .
O17 O 0.7966(8) 0.6368(3) 1.0058(6) 0.060(3) Uani 1 1 d . .
C21 C 0.7242(8) 0.4559(3) 0.3783(7) 0.0165(14) Uani 1 1 d . U
C17 C 0.6280(8) 0.3176(3) 0.4854(7) 0.0167(11) Uani 1 1 d . U
C13 C 0.7156(7) 0.4561(3) 0.5360(7) 0.0145(14) Uani 1 1 d . U
C9 C 0.7629(7) 0.5226(3) 0.6331(7) 0.0151(14) Uani 1 1 d . U
C14 C 0.6821(8) 0.4082(3) 0.5202(6) 0.0159(11) Uani 1 1 d . U
C42 C 0.7865(8) 0.5459(3) 0.7251(7) 0.0167(14) Uani 1 1 d . U
C35 C 0.8028(8) 0.5957(3) 0.5722(7) 0.0169(15) Uani 1 1 d . U
C38 C 0.8241(8) 0.6885(3) 0.5742(7) 0.0189(15) Uani 1 1 d . U
N3 N 0.8870(8) 0.2059(3) 0.5924(7) 0.031(2) Uiso 1 1 d . .
H3A H 0.819285 0.214535 0.591219 0.037 Uiso 1 1 calc R .
H3B H 0.874711 0.186384 0.545922 0.037 Uiso 1 1 calc R .
C16 C 0.5551(8) 0.3498(3) 0.4249(7) 0.0165(11) Uani 1 1 d . U
H16 H 0.490112 0.341436 0.373912 0.020 Uiso 1 1 calc R .
C31 C 0.8825(8) 0.6019(3) 0.2933(7) 0.0178(12) Uani 1 1 d . U
C2 C 0.6868(8) 0.3979(3) 0.8370(7) 0.0206(12) Uani 1 1 d . U
C45 C 0.8359(9) 0.5969(3) 0.8885(7) 0.0233(16) Uani 1 1 d . U
C28 C 0.8060(8) 0.5493(3) 0.4091(7) 0.0181(15) Uani 1 1 d . U
C12 C 0.7400(7) 0.4795(3) 0.4655(7) 0.0154(14) Uani 1 1 d . U
C8 C 0.7295(7) 0.4778(3) 0.6207(6) 0.0144(14) Uani 1 1 d . U
C15 C 0.5845(8) 0.3953(3) 0.4448(6) 0.0166(11) Uani 1 1 d . U
H15 H 0.537284 0.417181 0.406513 0.020 Uiso 1 1 calc R .
C20 C 0.5969(8) 0.2684(3) 0.4719(7) 0.018(2) Uani 1 1 d . U
C37 C 0.7224(8) 0.6693(3) 0.5699(6) 0.0168(14) Uani 1 1 d . U
H37 H 0.661633 0.687426 0.567500 0.020 Uiso 1 1 calc R .
C11 C 0.7728(7) 0.5245(3) 0.4790(7) 0.0160(14) Uani 1 1 d . U
C24 C 0.6677(8) 0.4021(3) 0.2186(7) 0.0185(15) Uani 1 1 d . U
C46 C 0.9235(9) 0.5849(3) 0.8575(7) 0.0225(16) Uani 1 1 d . U
H46 H 0.998444 0.593684 0.891268 0.027 Uiso 1 1 calc R .
C5 C 0.7124(8) 0.4518(3) 0.6969(7) 0.0175(15) Uani 1 1 d . U
C6 C 0.6064(8) 0.4318(3) 0.6841(7) 0.0195(15) Uani 1 1 d . U
H6 H 0.543644 0.436442 0.628569 0.023 Uiso 1 1 calc R .
C7 C 0.5959(8) 0.4054(3) 0.7538(7) 0.0211(15) Uani 1 1 d . U
H7 H 0.525723 0.392298 0.744352 0.025 Uiso 1 1 calc R .
C32 C 0.9411(8) 0.5627(3) 0.3362(7) 0.0177(14) Uani 1 1 d . U
H32 H 1.006227 0.553916 0.326674 0.021 Uiso 1 1 calc R .
C40 C 0.9047(8) 0.6156(3) 0.5768(7) 0.0190(15) Uani 1 1 d . U
H40 H 0.965774 0.597611 0.579383 0.023 Uiso 1 1 calc R .
C18 C 0.7247(8) 0.3302(3) 0.5580(6) 0.0169(11) Uani 1 1 d . U
H18 H 0.773251 0.308434 0.595410 0.020 Uiso 1 1 calc R .
C25 C 0.7591(8) 0.3909(3) 0.2981(7) 0.0185(15) Uani 1 1 d . U
H25 H 0.802089 0.365602 0.298834 0.022 Uiso 1 1 calc R .
C10 C 0.7814(7) 0.5461(3) 0.5622(7) 0.0159(14) Uani 1 1 d . U
C27 C 0.6279(8) 0.3704(3) 0.1380(7) 0.019(2) Uani 1 1 d . U
C51 C 0.9472(9) 0.2457(4) 0.5746(8) 0.032(2) Uiso 1 1 d . .
H51A H 0.902411 0.258233 0.514374 0.048 Uiso 1 1 calc GR .
H51B H 1.020429 0.236848 0.575594 0.048 Uiso 1 1 calc GR .
H51C H 0.957231 0.267767 0.622421 0.048 Uiso 1 1 calc GR .
C23 C 0.6082(8) 0.4421(3) 0.2159(7) 0.0202(15) Uani 1 1 d . U
H23 H 0.548703 0.450392 0.160737 0.024 Uiso 1 1 calc R .
C19 C 0.7519(8) 0.3747(3) 0.5770(7) 0.0172(11) Uani 1 1 d . U
H19 H 0.817419 0.382514 0.628046 0.021 Uiso 1 1 calc R .
C47 C 0.8970(8) 0.5599(3) 0.7769(7) 0.0207(15) Uani 1 1 d . U
H47 H 0.955034 0.552225 0.756713 0.025 Uiso 1 1 calc R .
C33 C 0.9014(8) 0.5376(3) 0.3924(7) 0.0174(15) Uani 1 1 d . U
H33 H 0.940627 0.511673 0.419937 0.021 Uiso 1 1 calc R .
C29 C 0.7444(8) 0.5876(3) 0.3637(6) 0.0159(14) Uani 1 1 d . U
H29 H 0.677170 0.595349 0.371056 0.019 Uiso 1 1 calc R .
C26 C 0.7877(8) 0.4175(3) 0.3782(7) 0.0185(15) Uani 1 1 d . U
H26 H 0.849703 0.409723 0.432165 0.022 Uiso 1 1 calc R .
C4 C 0.8041(8) 0.4441(3) 0.7829(7) 0.0172(14) Uani 1 1 d . U
H4 H 0.874541 0.457219 0.793280 0.021 Uiso 1 1 calc R .
C30 C 0.7840(8) 0.6136(3) 0.3083(7) 0.0190(15) Uani 1 1 d . U
H30 H 0.744377 0.639366 0.280503 0.023 Uiso 1 1 calc R .
C36 C 0.7113(8) 0.6234(3) 0.5692(6) 0.0167(14) Uani 1 1 d . U
H36 H 0.643226 0.610675 0.566690 0.020 Uiso 1 1 calc R .
C44 C 0.7255(9) 0.5822(3) 0.8385(7) 0.0228(16) Uani 1 1 d . U
H44 H 0.667641 0.589360 0.859263 0.027 Uiso 1 1 calc R .
C3 C 0.7925(8) 0.4181(3) 0.8512(7) 0.0192(15) Uani 1 1 d . U
H3 H 0.854500 0.413746 0.907326 0.023 Uiso 1 1 calc R .
C22 C 0.6364(8) 0.4686(3) 0.2925(7) 0.0197(15) Uani 1 1 d . U
H22 H 0.597828 0.495409 0.288817 0.024 Uiso 1 1 calc R .
C34 C 0.9233(8) 0.6313(3) 0.2379(7) 0.0178(12) Uani 1 1 d . .
C39 C 0.9156(8) 0.6614(3) 0.5775(7) 0.0206(15) Uani 1 1 d . U
H39 H 0.983568 0.674317 0.580062 0.025 Uiso 1 1 calc R .
C1 C 0.6771(9) 0.3692(3) 0.9133(7) 0.0206(12) Uani 1 1 d . .
C43 C 0.7005(8) 0.5567(3) 0.7568(7) 0.0193(15) Uani 1 1 d . U
H43 H 0.626206 0.546913 0.723672 0.023 Uiso 1 1 calc R .
C49 C 1.1824(9) 0.7852(4) 0.7001(8) 0.0317(18) Uani 1 1 d . .
C55 C 0.3962(10) 0.2144(4) 1.1753(9) 0.040(3) Uiso 1 1 d . .
H55A H 0.431341 0.207582 1.240976 0.060 Uiso 1 1 calc GR .
H55B H 0.448143 0.207425 1.145405 0.060 Uiso 1 1 calc GR .
H55C H 0.327825 0.196974 1.147440 0.060 Uiso 1 1 calc GR .
C52 C 0.9481(10) 0.1836(4) 0.6802(9) 0.035(3) Uiso 1 1 d . .
H52A H 1.020709 0.173513 0.681723 0.053 Uiso 1 1 calc GR .
H52B H 0.904459 0.158379 0.686329 0.053 Uiso 1 1 calc GR .
H52C H 0.959630 0.204029 0.731025 0.053 Uiso 1 1 calc GR .
C50 C 1.2943(9) 0.7618(4) 0.7332(8) 0.0317(18) Uani 1 1 d . .
H50A H 1.284302 0.732227 0.707006 0.047 Uiso 1 1 calc GR .
H50B H 1.324396 0.759842 0.800444 0.047 Uiso 1 1 calc GR .
H50C H 1.346571 0.778186 0.713672 0.047 Uiso 1 1 calc GR .
C54 C 0.2873(12) 0.2778(5) 1.2074(10) 0.050(3) Uiso 1 1 d . .
H54A H 0.216103 0.262034 1.180501 0.075 Uiso 1 1 calc GR .
H54B H 0.274217 0.309269 1.196137 0.075 Uiso 1 1 calc GR .
H54C H 0.320267 0.272370 1.273779 0.075 Uiso 1 1 calc GR .
C53 C 0.4070(8) 0.2879(3) 1.1168(7) 0.024(2) Uiso 1 1 d . .
H53 H 0.381315 0.317373 1.108043 0.029 Uiso 1 1 calc R .
C41 C 0.8324(8) 0.7386(3) 0.5771(7) 0.021(2) Uani 1 1 d . .
C48 C 0.8617(11) 0.6280(3) 0.9671(8) 0.034(3) Uani 1 1 d . .
O5 O 0.3060(12) 0.4135(4) 0.8965(10) 0.097(4) Uani 1 1 d . .
N2 N 0.292(3) 0.4882(11) 0.954(2) 0.179(11) Uiso 1 1 d . .
C57 C 0.376(2) 0.5218(8) 1.0154(17) 0.102(7) Uiso 1 1 d . .
C56 C 0.357(2) 0.4479(9) 0.9403(19) 0.117(8) Uiso 1 1 d . .
C58 C 0.185(4) 0.5098(16) 0.920(3) 0.224(19) Uiso 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
In In 0.0822 5.0449 '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'
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
O6 In1 C20 28.4(3) 4_566 4_566
O6 In1 C27 158.1(3) 4_566 1_556
O2 In1 O6 82.7(2) . 4_566
O2 In1 O7 139.2(2) . 4_566
O2 In1 O8 84.1(2) . 1_556
O2 In1 O9 139.2(2) . 1_556
O2 In1 O1 86.1(2) . .
O2 In1 C20 110.6(3) . 4_566
O2 In1 C27 112.3(3) . 1_556
O7 In1 O6 56.5(2) 4_566 4_566
O7 In1 O8 135.4(2) 4_566 1_556
O7 In1 O9 77.9(2) 4_566 1_556
O7 In1 O1 83.4(2) 4_566 .
O7 In1 C20 28.6(3) 4_566 4_566
O7 In1 C27 106.3(3) 4_566 1_556
O8 In1 O6 164.1(2) 1_556 4_566
O8 In1 O9 57.6(2) 1_556 1_556
O8 In1 C20 159.9(3) 1_556 4_566
O8 In1 C27 29.2(3) 1_556 1_556
O9 In1 O6 131.8(2) 1_556 4_566
O9 In1 C20 104.1(3) 1_556 4_566
O9 In1 C27 28.5(3) 1_556 1_556
O3 In1 O6 92.7(2) . 4_566
O3 In1 O2 85.2(3) . .
O3 In1 O7 98.2(3) . 4_566
O3 In1 O8 95.0(2) . 1_556
O3 In1 O9 109.7(3) . 1_556
O3 In1 O1 168.4(3) . .
O3 In1 C20 99.6(3) . 4_566
O3 In1 C27 104.1(3) . 1_556
O1 In1 O6 78.6(2) . 4_566
O1 In1 O8 91.7(2) . 1_556
O1 In1 O9 81.9(2) . 1_556
O1 In1 C20 76.3(3) . 4_566
O1 In1 C27 86.4(3) . 1_556
C27 In1 C20 132.1(3) 1_556 4_566
O11 In2 O13 93.3(3) 4_576 .
O11 In2 C34 30.2(3) 4_576 4_576
O11 In2 C49 102.1(3) 4_576 .
O12 In2 O11 107.5(2) . 4_576
O12 In2 O13 58.1(2) . .
O12 In2 C34 130.9(3) . 4_576
O12 In2 C49 29.3(3) . .
O10 In2 O11 59.0(2) 4_576 4_576
O10 In2 O12 144.9(3) 4_576 .
O10 In2 O13 88.8(2) 4_576 .
O10 In2 C34 28.9(3) 4_576 4_576
O10 In2 C49 117.0(3) 4_576 .
O14 In2 O11 160.3(3) . 4_576
O14 In2 O12 88.4(3) . .
O14 In2 O10 101.3(3) . 4_576
O14 In2 O13 85.2(3) . .
O14 In2 O16 102.6(3) . 4_575
O14 In2 C34 130.2(3) . 4_576
O14 In2 C49 86.1(3) . .
O13 In2 C34 91.8(3) . 4_576
O13 In2 C49 28.8(3) . .
O16 In2 O11 91.7(3) 4_575 4_576
O16 In2 O12 80.2(3) 4_575 .
O16 In2 O10 128.8(3) 4_575 4_576
O16 In2 O13 137.6(3) 4_575 .
O16 In2 C34 112.1(3) 4_575 4_576
O16 In2 C49 109.3(3) 4_575 .
C34 In2 C49 113.2(3) 4_576 .
C20 O6 In1 85.1(5) . 4_565
C20 O7 In1 96.6(5) . 4_565
C34 O11 In2 90.3(5) . 4_575
C27 O8 In1 93.3(5) . 1_554
C49 O12 In2 92.7(6) . .
C34 O10 In2 92.8(5) . 4_575
C41 O14 In2 120.5(6) . .
C27 O9 In1 88.8(6) . 1_554
C1 O3 In1 117.7(6) . .
C49 O13 In2 89.2(6) . .
C53 O1 In1 129.1(6) . .
C55 N1 C54 115.7(9) . .
C53 N1 C55 122.4(9) . .
C53 N1 C54 121.9(10) . .
C48 O16 In2 105.9(7) . 4_576
C26 C21 C12 121.2(8) . .
C26 C21 C22 117.7(8) . .
C22 C21 C12 120.9(8) . .
C16 C17 C20 120.1(8) . .
C18 C17 C16 120.6(9) . .
C18 C17 C20 119.3(8) . .
C12 C13 C14 118.7(8) . .
C8 C13 C14 121.4(8) . .
C8 C13 C12 119.8(8) . .
C8 C9 C42 121.0(8) . .
C10 C9 C42 118.4(8) . .
C10 C9 C8 120.5(8) . .
C15 C14 C13 120.7(8) . .
C15 C14 C19 118.2(9) . .
C19 C14 C13 121.0(8) . .
C47 C42 C9 118.5(8) . .
C47 C42 C43 118.8(9) . .
C43 C42 C9 122.5(8) . .
C40 C35 C10 123.5(8) . .
C40 C35 C36 118.8(8) . .
C36 C35 C10 117.5(8) . .
C37 C38 C39 120.3(9) . .
C37 C38 C41 117.8(9) . .
C39 C38 C41 121.8(9) . .
C52 N3 C51 114.4(9) . .
C15 C16 C17 117.5(9) . .
C32 C31 C34 122.5(8) . .
C30 C31 C32 118.3(9) . .
C30 C31 C34 119.1(8) . .
C7 C2 C3 118.9(9) . .
C7 C2 C1 122.3(9) . .
C3 C2 C1 118.8(9) . .
C46 C45 C48 119.1(10) . .
C44 C45 C46 119.1(9) . .
C44 C45 C48 121.5(10) . .
C33 C28 C11 121.2(8) . .
C33 C28 C29 118.3(9) . .
C29 C28 C11 120.3(8) . .
C13 C12 C21 118.2(8) . .
C11 C12 C21 121.9(8) . .
C11 C12 C13 119.8(8) . .
C13 C8 C5 119.1(8) . .
C9 C8 C13 119.6(8) . .
C9 C8 C5 121.3(8) . .
C14 C15 C16 121.7(8) . .
O6 C20 In1 66.5(5) . 4_565
O6 C20 O7 120.1(8) . .
O6 C20 C17 121.1(8) . .
O7 C20 In1 54.9(4) . 4_565
O7 C20 C17 118.7(8) . .
C17 C20 In1 164.5(7) . 4_565
C36 C37 C38 120.0(9) . .
C12 C11 C28 121.2(8) . .
C12 C11 C10 119.4(8) . .
C10 C11 C28 119.2(8) . .
C25 C24 C27 119.6(8) . .
C25 C24 C23 119.7(9) . .
C23 C24 C27 120.6(9) . .
C47 C46 C45 119.5(9) . .
C6 C5 C8 121.7(8) . .
C4 C5 C8 120.7(8) . .
C4 C5 C6 117.5(8) . .
C7 C6 C5 120.1(9) . .
C2 C7 C6 121.5(9) . .
C33 C32 C31 119.7(8) . .
C39 C40 C35 120.8(9) . .
C17 C18 C19 121.2(9) . .
C24 C25 C26 120.0(9) . .
C9 C10 C35 119.6(8) . .
C9 C10 C11 120.7(8) . .
C11 C10 C35 119.6(8) . .
O8 C27 In1 57.5(4) . 1_554
O8 C27 C24 120.1(8) . .
O9 C27 In1 62.7(5) . 1_554
O9 C27 O8 120.3(8) . .
O9 C27 C24 119.5(9) . .
C24 C27 In1 176.9(7) . 1_554
C22 C23 C24 120.8(9) . .
C18 C19 C14 120.7(9) . .
C46 C47 C42 121.9(9) . .
C28 C33 C32 122.4(9) . .
C30 C29 C28 119.9(8) . .
C25 C26 C21 120.8(9) . .
C3 C4 C5 121.8(9) . .
C29 C30 C31 121.2(9) . .
C37 C36 C35 120.3(8) . .
C45 C44 C43 120.5(9) . .
C4 C3 C2 120.1(9) . .
C23 C22 C21 120.7(9) . .
O11 C34 In2 59.5(5) . 4_575
O11 C34 C31 120.5(8) . .
O10 C34 In2 58.4(5) . 4_575
O10 C34 O11 117.9(8) . .
O10 C34 C31 121.5(8) . .
C31 C34 In2 173.9(7) . 4_575
C40 C39 C38 119.7(9) . .
O3 C1 C2 114.5(9) . .
O4 C1 O3 124.5(9) . .
O4 C1 C2 121.0(9) . .
C42 C43 C44 120.2(9) . .
O12 C49 In2 58.0(5) . .
O12 C49 C50 118.2(10) . .
O13 C49 In2 62.0(6) . .
O13 C49 O12 120.0(10) . .
O13 C49 C50 121.5(10) . .
C50 C49 In2 172.7(9) . .
O1 C53 N1 123.8(10) . .
O14 C41 C38 116.1(8) . .
O15 C41 O14 123.5(9) . .
O15 C41 C38 120.4(9) . .
O16 C48 C45 116.5(11) . .
O17 C48 O16 118.9(11) . .
O17 C48 C45 124.5(12) . .
C57 N2 C56 109(2) . .
C58 N2 C57 106(3) . .
C58 N2 C56 144(4) . .
O5 C56 N2 121(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O6 2.427(6) 4_566
In1 O2 2.151(7) .
In1 O7 2.170(6) 4_566
In1 O8 2.222(6) 1_556
In1 O9 2.339(7) 1_556
In1 O3 2.099(6) .
In1 O1 2.203(7) .
In1 C20 2.636(9) 4_566
In1 C27 2.630(10) 1_556
In2 O11 2.231(6) 4_576
In2 O12 2.211(6) .
In2 O10 2.206(6) 4_576
In2 O14 2.082(6) .
In2 O13 2.302(7) .
In2 O16 2.125(7) 4_575
In2 C34 2.588(9) 4_576
In2 C49 2.606(11) .
O6 C20 1.256(11) .
O7 C20 1.269(11) .
O11 C34 1.301(11) .
O8 C27 1.284(12) .
O12 C49 1.278(13) .
O10 C34 1.250(11) .
O14 C41 1.301(12) .
O9 C27 1.254(11) .
O3 C1 1.285(12) .
O13 C49 1.255(13) .
O4 C1 1.228(12) .
O1 C53 1.231(12) .
O15 C41 1.219(12) .
N1 C55 1.450(15) .
N1 C54 1.504(16) .
N1 C53 1.287(13) .
O16 C48 1.309(15) .
O17 C48 1.218(15) .
C21 C12 1.464(13) .
C21 C26 1.400(13) .
C21 C22 1.417(14) .
C17 C16 1.413(12) .
C17 C20 1.514(13) .
C17 C18 1.360(13) .
C13 C14 1.488(13) .
C13 C12 1.420(13) .
C13 C8 1.408(13) .
C9 C42 1.503(13) .
C9 C8 1.396(12) .
C9 C10 1.392(13) .
C14 C15 1.391(13) .
C14 C19 1.401(13) .
C42 C47 1.386(14) .
C42 C43 1.391(13) .
C35 C40 1.398(13) .
C35 C10 1.504(12) .
C35 C36 1.411(13) .
C38 C37 1.388(13) .
C38 C39 1.399(13) .
C38 C41 1.501(13) .
N3 C51 1.494(14) .
N3 C52 1.441(15) .
C16 C15 1.411(13) .
C31 C32 1.407(12) .
C31 C30 1.397(13) .
C31 C34 1.452(13) .
C2 C7 1.376(14) .
C2 C3 1.408(14) .
C2 C1 1.500(13) .
C45 C46 1.412(14) .
C45 C44 1.385(14) .
C45 C48 1.461(14) .
C28 C11 1.495(13) .
C28 C33 1.373(13) .
C28 C29 1.411(13) .
C12 C11 1.401(13) .
C8 C5 1.493(13) .
C37 C36 1.378(14) .
C11 C10 1.403(13) .
C24 C25 1.369(14) .
C24 C27 1.490(13) .
C24 C23 1.404(13) .
C46 C47 1.376(13) .
C5 C6 1.412(13) .
C5 C4 1.409(14) .
C6 C7 1.382(13) .
C32 C33 1.379(13) .
C40 C39 1.377(13) .
C18 C19 1.375(13) .
C25 C26 1.396(13) .
C23 C22 1.353(14) .
C29 C30 1.383(13) .
C4 C3 1.361(13) .
C44 C43 1.403(13) .
C49 C50 1.486(15) .
O5 C56 1.27(3) .
N2 C57 1.51(3) .
N2 C56 1.52(4) .
N2 C58 1.41(5) .
