#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:05:18 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062854.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_7062854
loop_
_publ_author_name
'Zhang, Hao'
'Chen, Feng-Yu'
'Liu, Zhi-Yong'
'Luo, Yu-Hui'
'Zhou, Zi-Lin'
'Jia, Xue-Meng'
'Wang, Xin'
'Yang, Yun-Qiong'
_publ_section_title
;
 Photocatalytic activation of peroxodisulfate using iron-containing MOFs
 synthesized by single-crystal-to-single-crystal transformation for
 ofloxacin degradation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21081
_journal_page_last               21090
_journal_paper_doi               10.1039/D3NJ03470D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C84 H60 In6 N6 O38'
_chemical_formula_weight         2450.30
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.248(4)
_cell_length_b                   16.2834(18)
_cell_length_c                   42.122(5)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.383
_cell_measurement_theta_min      2.303
_cell_volume                     21433(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71221
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        17.520
_diffrn_reflns_theta_max         17.520
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABA
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_description       Block
_exptl_crystal_F_000             4816
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF:MeCN=2:1'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.41
_refine_diff_density_max         2.711
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         13596
_refine_ls_number_restraints     3141
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10445
_reflns_number_total             13596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03470d2.cif
_cod_data_source_block           zh53r19_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7062854--7062855.cif.'
_cod_database_code               7062854
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, 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
In1 In 0.02498(6) -0.03549(12) 0.74333(4) 0.0318(6) Uani 1 1 d . . . . .
In2 In -0.03573(5) 0.11820(10) 0.78124(4) 0.0348(6) Uani 1 1 d . . . . .
In3 In 0.05602(6) 0.03964(10) 0.81858(4) 0.0379(6) Uani 1 1 d . . . . .
In4 In 0.28774(6) 0.38689(11) 0.52062(4) 0.0360(6) Uani 1 1 d . . . . .
In5 In 0.22719(6) 0.53727(11) 0.56052(4) 0.0329(6) Uani 1 1 d . . . . .
In6 In 0.19663(6) 0.47317(12) 0.48439(4) 0.0338(6) Uani 1 1 d . . . . .
C1 C -0.0063(9) 0.1225(19) 0.7089(7) 0.042(5) Uani 1 1 d . U . . .
C2 C -0.0062(8) 0.1784(16) 0.6826(6) 0.045(5) Uani 1 1 d . U . . .
C3 C -0.0334(8) 0.2457(16) 0.6777(6) 0.054(5) Uani 1 1 d . U . . .
H3 H -0.052454 0.257801 0.693999 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0352(8) 0.2957(16) 0.6515(6) 0.053(5) Uani 1 1 d . U . . .
H4 H -0.050725 0.344465 0.652140 0.064 Uiso 1 1 calc R U . . .
C5 C -0.0130(8) 0.2721(17) 0.6232(6) 0.054(5) Uani 1 1 d . U . . .
C6 C 0.0134(8) 0.2097(16) 0.6275(6) 0.053(5) Uani 1 1 d . U . . .
H6 H 0.031036 0.195247 0.610546 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0172(8) 0.1626(17) 0.6559(6) 0.054(5) Uani 1 1 d . U . . .
H7 H 0.036439 0.119104 0.656297 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1730(10) 0.4533(19) 0.5551(7) 0.054(6) Uani 1 1 d . U . . .
C9 C -0.1314(4) 0.4193(11) 0.5655(4) 0.052(5) Uani 1 1 d G U . . .
C10 C -0.0940(6) 0.4644(8) 0.5615(4) 0.061(5) Uani 1 1 d G U . . .
H10 H -0.094916 0.515467 0.551678 0.073 Uiso 1 1 calc R U . . .
C11 C -0.0553(5) 0.4332(10) 0.5724(4) 0.056(5) Uani 1 1 d G U . . .
H11 H -0.030238 0.463348 0.569719 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0539(4) 0.3568(11) 0.5871(4) 0.056(5) Uani 1 1 d G U . . .
C13 C -0.0913(6) 0.3118(8) 0.5910(4) 0.055(5) Uani 1 1 d G U . . .
H13 H -0.090385 0.260684 0.600893 0.067 Uiso 1 1 calc R U . . .
C14 C -0.1300(5) 0.3430(10) 0.5802(4) 0.058(5) Uani 1 1 d G U . . .
H14 H -0.155063 0.312802 0.582853 0.069 Uiso 1 1 calc R U . . .
C15 C 0.1359(8) 0.4562(16) 0.5444(7) 0.048(5) Uani 1 1 d D U . . .
C16 C 0.0971(7) 0.4175(16) 0.5569(6) 0.052(5) Uani 1 1 d D U . . .
C17 C 0.0671(8) 0.3804(15) 0.5389(6) 0.054(5) Uani 1 1 d . U . . .
H17 H 0.069995 0.377589 0.516913 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0331(8) 0.3478(16) 0.5536(6) 0.054(5) Uani 1 1 d . U . . .
H18 H 0.014295 0.317558 0.541089 0.065 Uiso 1 1 calc R U . . .
C19 C 0.0231(9) 0.3544(16) 0.5852(7) 0.052(5) Uani 1 1 d . U . . .
C20 C 0.0539(8) 0.3862(15) 0.6038(7) 0.056(5) Uani 1 1 d . U . . .
H20 H 0.051286 0.380374 0.625651 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0898(8) 0.4280(16) 0.5918(6) 0.054(5) Uani 1 1 d . U . . .
H21 H 0.107635 0.459736 0.604524 0.065 Uiso 1 1 calc R U . . .
C22 C 0.1137(8) 0.0397(17) 0.7570(7) 0.050(6) Uani 1 1 d D U . . .
C23 C 0.1534(7) 0.0769(16) 0.7452(6) 0.051(5) Uani 1 1 d D U . . .
C24 C 0.1603(8) 0.0861(15) 0.7133(6) 0.055(5) Uani 1 1 d . U . . .
H24 H 0.138538 0.073363 0.699096 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1987(9) 0.1139(16) 0.7019(7) 0.063(5) Uani 1 1 d . U . . .
H25 H 0.204447 0.108203 0.680346 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2285(8) 0.1488(17) 0.7205(7) 0.057(5) Uani 1 1 d . U . . .
C27 C 0.2239(8) 0.1496(16) 0.7505(7) 0.059(5) Uani 1 1 d . U . . .
H27 H 0.244785 0.172717 0.763426 0.071 Uiso 1 1 calc R U . . .
C28 C 0.1853(8) 0.1138(15) 0.7645(6) 0.054(5) Uani 1 1 d . U . . .
H28 H 0.181636 0.115251 0.786418 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4213(7) 0.0350(17) 0.7469(7) 0.050(6) Uani 1 1 d D U . . .
C30 C 0.3831(4) 0.0767(10) 0.7352(4) 0.053(5) Uani 1 1 d DG U . . .
C31 C 0.3452(6) 0.0328(8) 0.7382(4) 0.058(5) Uani 1 1 d G U . . .
H31 H 0.345599 -0.020215 0.746427 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3067(4) 0.0680(10) 0.7288(4) 0.060(5) Uani 1 1 d G U . . .
H32 H 0.281324 0.038539 0.730801 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3061(4) 0.1471(11) 0.7165(4) 0.059(5) Uani 1 1 d G U . . .
C34 C 0.3440(6) 0.1911(8) 0.7135(4) 0.059(5) Uani 1 1 d G U . . .
H34 H 0.343618 0.244085 0.705280 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3825(4) 0.1559(10) 0.7229(4) 0.060(5) Uani 1 1 d G U . . .
H35 H 0.407893 0.185333 0.720905 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2597(9) 0.3664(19) 0.5917(7) 0.056(5) Uani 1 1 d . U . . .
C37 C 0.2612(8) 0.3211(17) 0.6227(7) 0.053(5) Uani 1 1 d . U . . .
C38 C 0.2380(8) 0.3426(18) 0.6491(7) 0.062(5) Uani 1 1 d . U . . .
H38 H 0.221984 0.390759 0.649045 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2381(9) 0.2965(17) 0.6741(7) 0.062(5) Uani 1 1 d . U . . .
H39 H 0.219635 0.307348 0.690855 0.075 Uiso 1 1 calc R U . . .
C40 C 0.2657(8) 0.2320(17) 0.6755(6) 0.058(5) Uani 1 1 d . U . . .
C41 C 0.2926(8) 0.2091(17) 0.6500(6) 0.062(5) Uani 1 1 d . U . . .
H41 H 0.312612 0.167016 0.651769 0.075 Uiso 1 1 calc R U . . .
C42 C 0.2872(8) 0.2531(17) 0.6227(7) 0.061(5) Uani 1 1 d . U . . .
H42 H 0.300977 0.237006 0.604153 0.073 Uiso 1 1 calc R U . . .
C43 C -0.0354(10) 0.0564(16) 0.8534(6) 0.053(5) Uani 1 1 d D U . . .
C44 C -0.0633(9) 0.0376(16) 0.8806(6) 0.057(5) Uani 1 1 d D U . . .
C45 C -0.1057(9) 0.0188(15) 0.8791(6) 0.056(5) Uani 1 1 d . U . . .
H45 H -0.119251 0.005128 0.860171 0.067 Uiso 1 1 calc R U . . .
C46 C -0.1273(9) 0.0215(15) 0.9077(7) 0.060(5) Uani 1 1 d . U . . .
H46 H -0.156836 0.017556 0.905835 0.072 Uiso 1 1 calc R U . . .
C47 C -0.1143(10) 0.0284(16) 0.9360(7) 0.059(5) Uani 1 1 d . U . . .
C48 C -0.0710(9) 0.0505(15) 0.9372(6) 0.059(5) Uani 1 1 d . U . . .
H48 H -0.058940 0.062457 0.956868 0.071 Uiso 1 1 calc R U . . .
C49 C -0.0458(9) 0.0550(16) 0.9110(6) 0.064(5) Uani 1 1 d . U . . .
H49 H -0.017117 0.069595 0.912929 0.076 Uiso 1 1 calc R U . . .
C50 C -0.1927(8) 0.3479(14) 1.0071(7) 0.043(6) Uani 1 1 d D U . . .
C51 C -0.1812(8) 0.2646(14) 0.9969(6) 0.055(5) Uani 1 1 d D U . . .
C52 C -0.1662(8) 0.2420(16) 0.9655(6) 0.060(5) Uani 1 1 d . U . . .
H52 H -0.167490 0.283484 0.950382 0.072 Uiso 1 1 calc R U . . .
C53 C -0.1504(8) 0.1688(16) 0.9550(6) 0.060(5) Uani 1 1 d . U . . .
H53 H -0.137968 0.164643 0.935037 0.072 Uiso 1 1 calc R U . . .
C54 C -0.1531(8) 0.1008(17) 0.9747(6) 0.059(5) Uani 1 1 d . U . . .
C55 C -0.1666(8) 0.1147(15) 1.0058(6) 0.061(5) Uani 1 1 d . U . . .
H55 H -0.166227 0.071441 1.020230 0.073 Uiso 1 1 calc R U . . .
C56 C -0.1812(8) 0.1951(15) 1.0164(6) 0.060(5) Uani 1 1 d . U . . .
H56 H -0.191097 0.200420 1.037100 0.072 Uiso 1 1 calc R U . . .
C57 C -0.2152(7) -0.2811(10) 0.9880(6) 0.054(5) Uani 1 1 d D U . . .
C58 C -0.1985(5) -0.1979(8) 0.9818(4) 0.053(5) Uani 1 1 d DG U . . .
C59 C -0.2202(4) -0.1249(10) 0.9874(4) 0.058(5) Uani 1 1 d G U . . .
H59 H -0.248163 -0.126045 0.995004 0.069 Uiso 1 1 calc R U . . .
C60 C -0.2002(5) -0.0501(8) 0.9817(4) 0.062(5) Uani 1 1 d G U . . .
H60 H -0.214735 -0.001230 0.985493 0.075 Uiso 1 1 calc R U . . .
C61 C -0.1584(6) -0.0483(8) 0.9704(4) 0.056(5) Uani 1 1 d G U . . .
C62 C -0.1367(4) -0.1214(11) 0.9647(4) 0.057(5) Uani 1 1 d G U . . .
H62 H -0.108758 -0.120210 0.957133 0.068 Uiso 1 1 calc R U . . .
C63 C -0.1567(5) -0.1962(8) 0.9704(4) 0.052(5) Uani 1 1 d G U . . .
H63 H -0.142185 -0.245027 0.966644 0.062 Uiso 1 1 calc R U . . .
C64 C 0.2861(10) 0.4690(17) 0.4516(6) 0.053(5) Uani 1 1 d D U . . .
C65 C 0.3141(6) 0.4877(10) 0.4244(3) 0.050(5) Uani 1 1 d DG U . . .
C66 C 0.2978(4) 0.5334(10) 0.3993(4) 0.060(5) Uani 1 1 d G U . . .
H66 H 0.269327 0.549850 0.399418 0.072 Uiso 1 1 calc R U . . .
C67 C 0.3241(6) 0.5545(9) 0.3740(3) 0.060(5) Uani 1 1 d G U . . .
H67 H 0.313246 0.585086 0.357152 0.072 Uiso 1 1 calc R U . . .
C68 C 0.3667(6) 0.5299(10) 0.3738(4) 0.061(5) Uani 1 1 d G U . . .
C69 C 0.3830(4) 0.4843(10) 0.3989(4) 0.060(5) Uani 1 1 d G U . . .
H69 H 0.411527 0.467816 0.398743 0.072 Uiso 1 1 calc R U . . .
C70 C 0.3567(6) 0.4631(9) 0.4242(4) 0.060(5) Uani 1 1 d G U . . .
H70 H 0.367608 0.432579 0.441010 0.072 Uiso 1 1 calc R U . . .
C71 C 0.4635(11) 0.2249(18) 0.3105(7) 0.066(6) Uani 1 1 d . U . . .
C72 C 0.4450(6) 0.3080(8) 0.3159(4) 0.063(5) Uani 1 1 d G U . . .
C73 C 0.4015(6) 0.3151(9) 0.3224(4) 0.061(5) Uani 1 1 d G U . . .
H73 H 0.383974 0.269078 0.321181 0.073 Uiso 1 1 calc R U . . .
C74 C 0.3843(4) 0.3909(11) 0.3305(4) 0.064(5) Uani 1 1 d G U . . .
H74 H 0.355226 0.395616 0.334816 0.076 Uiso 1 1 calc R U . . .
C75 C 0.4106(6) 0.4597(8) 0.3323(4) 0.062(5) Uani 1 1 d G U . . .
C76 C 0.4541(6) 0.4526(9) 0.3259(4) 0.063(5) Uani 1 1 d G U . . .
H76 H 0.471617 0.498601 0.327042 0.076 Uiso 1 1 calc R U . . .
C77 C 0.4713(4) 0.3768(11) 0.3177(4) 0.066(5) Uani 1 1 d G U . . .
H77 H 0.500366 0.372063 0.313407 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4429(8) 0.8582(9) 0.3026(4) 0.041(5) Uani 1 1 d D U . . .
C79 C 0.4298(5) 0.7740(7) 0.3138(3) 0.053(5) Uani 1 1 d DG U . . .
C80 C 0.4313(6) 0.7085(8) 0.2926(3) 0.056(5) Uani 1 1 d DG U . . .
H80 H 0.440956 0.716604 0.272007 0.067 Uiso 1 1 calc R U . . .
C81 C 0.4184(6) 0.6308(7) 0.3024(4) 0.060(5) Uani 1 1 d G U . . .
H81 H 0.419377 0.586916 0.288251 0.072 Uiso 1 1 calc R U . . .
C82 C 0.4039(6) 0.6186(7) 0.3332(4) 0.060(5) Uani 1 1 d G U . . .
C83 C 0.4024(6) 0.6841(9) 0.3544(3) 0.059(5) Uani 1 1 d G U . . .
H83 H 0.392718 0.675955 0.374997 0.071 Uiso 1 1 calc R U . . .
C84 C 0.4153(5) 0.7618(8) 0.3446(3) 0.054(5) Uani 1 1 d DG U . . .
H84 H 0.414297 0.805644 0.358754 0.064 Uiso 1 1 calc R U . . .
N1 N -0.0142(7) 0.3245(13) 0.5968(5) 0.056(4) Uani 1 1 d . U . . .
N2 N 0.2676(6) 0.1808(12) 0.7050(5) 0.058(4) Uani 1 1 d . U . . .
N3 N -0.1381(7) 0.0279(13) 0.9633(5) 0.057(4) Uani 1 1 d . U . . .
N4 N 0.3963(7) 0.5348(12) 0.3445(5) 0.061(4) Uani 1 1 d . U . . .
O1 O 0.0149(5) 0.0342(9) 0.7825(3) 0.036(4) Uani 1 1 d . U . . .
O2 O 0.2376(5) 0.4645(10) 0.5234(4) 0.047(4) Uani 1 1 d . U . . .
O3 O 0.0119(6) 0.0636(11) 0.7080(4) 0.043(4) Uani 1 1 d . U . . .
O4 O -0.0241(5) 0.1625(10) 0.7330(4) 0.051(4) Uani 1 1 d . U . . .
O5 O -0.2058(5) 0.4188(10) 0.5640(4) 0.044(4) Uani 1 1 d . U . . .
O6 O -0.1728(6) 0.5220(12) 0.5407(5) 0.059(5) Uani 1 1 d . U . . .
O7 O 0.1611(6) 0.4974(9) 0.5673(4) 0.043(4) Uani 1 1 d . U . . .
O8 O 0.1426(5) 0.4489(10) 0.5157(4) 0.054(4) Uani 1 1 d . U . . .
O9 O 0.1111(5) 0.0440(10) 0.7869(4) 0.053(4) Uani 1 1 d . U . . .
O10 O 0.0906(6) 0.0036(9) 0.7427(4) 0.033(4) Uani 1 1 d . U . . .
O11 O 0.4190(6) -0.0228(11) 0.7617(5) 0.051(5) Uani 1 1 d . U . . .
O12 O 0.4582(5) 0.0813(10) 0.7421(4) 0.050(4) Uani 1 1 d . U . . .
O13 O 0.2793(5) 0.3435(11) 0.5688(4) 0.057(4) Uani 1 1 d . U . . .
O14 O 0.2423(6) 0.4411(11) 0.5921(4) 0.065(4) Uani 1 1 d . U . . .
O15 O 0.0057(6) 0.0367(10) 0.8549(4) 0.054(4) Uani 1 1 d . U . . .
O16 O -0.0542(5) 0.0818(10) 0.8293(4) 0.051(4) Uani 1 1 d . U . . .
O17 O -0.1925(5) 0.4184(11) 0.9856(4) 0.054(4) Uani 1 1 d . U . . .
O18 O -0.2078(5) 0.3495(9) 1.0339(4) 0.047(4) Uani 1 1 d . U . . .
O19 O -0.1968(5) -0.3423(10) 0.9762(4) 0.053(4) Uani 1 1 d D U . . .
O20 O -0.2497(5) -0.2826(9) 1.0029(4) 0.046(4) Uani 1 1 d D U . . .
O21 O 0.3041(5) 0.4262(11) 0.4724(4) 0.054(4) Uani 1 1 d . U . . .
O22 O 0.2500(6) 0.4920(9) 0.4522(4) 0.045(4) Uani 1 1 d . U . . .
O23 O 0.4404(5) 0.1677(11) 0.3185(4) 0.059(4) Uani 1 1 d . U . . .
O24 O 0.5015(6) 0.2253(9) 0.2989(4) 0.060(5) Uani 1 1 d . U . . .
O25 O 0.4561(5) 0.8614(8) 0.2729(3) 0.047(4) Uani 1 1 d D U . . .
O26 O 0.4407(5) 0.9229(8) 0.3193(4) 0.039(4) Uani 1 1 d D U . . .
O1W O 0.0342(6) -0.1080(10) 0.7042(4) 0.070(6) Uani 1 1 d . U . . .
O2W O -0.0898(5) 0.2000(10) 0.7800(4) 0.063(5) Uani 1 1 d . U . . .
O3W O 0.1025(7) 0.0366(13) 0.8584(5) 0.093(7) Uani 1 1 d . U . . .
O4W O 0.3429(5) 0.3100(9) 0.5168(4) 0.058(5) Uani 1 1 d . U . . .
O5W O 0.2119(6) 0.6108(10) 0.6025(4) 0.074(6) Uani 1 1 d . U . . .
O6W O 0.1526(6) 0.4783(11) 0.4452(4) 0.059(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
O1 In1 O1W 178.7(7) . . ?
O1 In1 O10 89.6(6) . . ?
O1W In1 O10 91.5(7) . . ?
O1 In1 O25 90.5(6) . 3_545 ?
O1W In1 O25 88.6(6) . 3_545 ?
O10 In1 O25 88.6(6) . 3_545 ?
O1 In1 O12 93.5(6) . 4_455 ?
O1W In1 O12 85.4(7) . 4_455 ?
O10 In1 O12 176.8(6) . 4_455 ?
O25 In1 O12 90.6(6) 3_545 4_455 ?
O1 In1 O3 96.2(6) . . ?
O1W In1 O3 84.6(7) . . ?
O10 In1 O3 87.3(6) . . ?
O25 In1 O3 172.0(6) 3_545 . ?
O12 In1 O3 93.2(7) 4_455 . ?
O1 In2 O24 98.3(6) . 3 ?
O1 In2 O16 90.0(6) . . ?
O24 In2 O16 91.8(7) 3 . ?
O1 In2 O2W 177.4(6) . . ?
O24 In2 O2W 84.2(6) 3 . ?
O16 In2 O2W 89.0(7) . . ?
O1 In2 O4 96.4(6) . . ?
O24 In2 O4 88.3(7) 3 . ?
O16 In2 O4 173.5(7) . . ?
O2W In2 O4 84.5(7) . . ?
O1 In2 O11 91.9(7) . 4_455 ?
O24 In2 O11 169.8(7) 3 4_455 ?
O16 In2 O11 89.2(7) . 4_455 ?
O2W In2 O11 85.7(7) . 4_455 ?
O4 In2 O11 89.6(7) . 4_455 ?
O1 In3 O26 90.2(6) . 3_545 ?
O1 In3 O23 94.4(6) . 3 ?
O26 In3 O23 173.8(6) 3_545 3 ?
O1 In3 O9 92.5(6) . . ?
O26 In3 O9 90.0(7) 3_545 . ?
O23 In3 O9 85.7(7) 3 . ?
O1 In3 O15 94.0(6) . . ?
O26 In3 O15 90.3(7) 3_545 . ?
O23 In3 O15 93.5(7) 3 . ?
O9 In3 O15 173.5(7) . . ?
O1 In3 O3W 176.1(7) . . ?
O26 In3 O3W 86.0(7) 3_545 . ?
O23 In3 O3W 89.4(7) 3 . ?
O9 In3 O3W 86.9(7) . . ?
O15 In3 O3W 86.7(8) . . ?
O2 In4 O6 89.5(7) . 4_565 ?
O2 In4 O4W 176.9(7) . . ?
O6 In4 O4W 88.3(7) 4_565 . ?
O2 In4 O13 93.2(7) . . ?
O6 In4 O13 85.6(7) 4_565 . ?
O4W In4 O13 88.7(6) . . ?
O2 In4 O21 93.0(7) . . ?
O6 In4 O21 91.7(7) 4_565 . ?
O4W In4 O21 85.0(6) . . ?
O13 In4 O21 173.3(7) . . ?
O2 In4 O20 94.8(6) . 2_554 ?
O6 In4 O20 174.1(7) 4_565 2_554 ?
O4W In4 O20 87.6(6) . 2_554 ?
O13 In4 O20 90.1(6) . 2_554 ?
O21 In4 O20 92.1(6) . 2_554 ?
O2 In5 O14 90.9(7) . . ?
O2 In5 O7 94.6(7) . . ?
O14 In5 O7 84.8(7) . . ?
O2 In5 O5 95.1(6) . 4_565 ?
O14 In5 O5 89.2(7) . 4_565 ?
O7 In5 O5 168.7(7) . 4_565 ?
O2 In5 O5W 175.6(7) . . ?
O14 In5 O5W 87.0(7) . . ?
O7 In5 O5W 81.4(7) . . ?
O5 In5 O5W 88.7(7) 4_565 . ?
O2 In5 O18 98.1(6) . 2_564 ?
O14 In5 O18 170.9(6) . 2_564 ?
O7 In5 O18 93.1(6) . 2_564 ?
O5 In5 O18 91.3(6) 4_565 2_564 ?
O5W In5 O18 83.9(6) . 2_564 ?
O17 In6 O2 95.1(7) 2_564 . ?
O17 In6 O6W 86.4(7) 2_564 . ?
O2 In6 O6W 177.5(7) . . ?
O17 In6 O19 171.5(7) 2_564 2_554 ?
O2 In6 O19 93.3(6) . 2_554 ?
O6W In6 O19 85.3(6) . 2_554 ?
O17 In6 O8 96.1(7) 2_564 . ?
O2 In6 O8 89.3(6) . . ?
O6W In6 O8 88.6(7) . . ?
O19 In6 O8 85.4(6) 2_554 . ?
O17 In6 O22 86.2(7) 2_564 . ?
O2 In6 O22 91.7(7) . . ?
O6W In6 O22 90.4(7) . . ?
O19 In6 O22 92.2(6) 2_554 . ?
O8 In6 O22 177.4(6) . . ?
O3 C1 O4 131(3) . . ?
O3 C1 C2 121(3) . . ?
O4 C1 C2 106(2) . . ?
C7 C2 C1 121(3) . . ?
C7 C2 C3 110(2) . . ?
C1 C2 C3 128(3) . . ?
C4 C3 C2 127(3) . . ?
C4 C3 H3 116.3 . . ?
C2 C3 H3 116.3 . . ?
C3 C4 C5 119(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 N1 126(3) . . ?
C6 C5 C4 113(2) . . ?
N1 C5 C4 119(2) . . ?
C5 C6 C7 125(3) . . ?
C5 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C2 C7 C6 123(3) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
O5 C8 O6 123(3) . . ?
O5 C8 C9 118(2) . . ?
O6 C8 C9 118(2) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 120.4(17) . . ?
C14 C9 C8 119.6(17) . . ?
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 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N1 119.4(15) . . ?
C13 C12 N1 120.6(15) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O8 C15 O7 128(2) . . ?
O8 C15 C16 117(3) . . ?
O7 C15 C16 115(2) . . ?
C17 C16 C21 120(2) . . ?
C17 C16 C15 124(3) . . ?
C21 C16 C15 116(2) . . ?
C16 C17 C18 118(3) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C19 C18 C17 127(3) . . ?
C19 C18 H18 116.6 . . ?
C17 C18 H18 116.6 . . ?
C20 C19 N1 123(3) . . ?
C20 C19 C18 116(3) . . ?
N1 C19 C18 121(3) . . ?
C19 C20 C21 123(3) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C16 115(2) . . ?
C20 C21 H21 122.6 . . ?
C16 C21 H21 122.6 . . ?
O10 C22 O9 122(2) . . ?
O10 C22 C23 126(3) . . ?
O9 C22 C23 112(3) . . ?
C24 C23 C28 114(2) . . ?
C24 C23 C22 121(3) . . ?
C28 C23 C22 125(3) . . ?
C25 C24 C23 121(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 123(3) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 120(3) . . ?
C27 C26 N2 122(3) . . ?
C25 C26 N2 118(3) . . ?
C26 C27 C28 119(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 121(2) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O11 C29 O12 125.8(18) . . ?
O11 C29 C30 121(2) . . ?
O12 C29 C30 112(2) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 115.3(16) . . ?
C35 C30 C29 124.7(17) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 N2 119.8(14) . . ?
C32 C33 N2 120.0(14) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O13 C36 O14 120(3) . . ?
O13 C36 C37 122(3) . . ?
O14 C36 C37 117(3) . . ?
C38 C37 C42 121(3) . . ?
C38 C37 C36 124(3) . . ?
C42 C37 C36 114(3) . . ?
C39 C38 C37 121(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C41 123(3) . . ?
C39 C40 N2 119(3) . . ?
C41 C40 N2 117(2) . . ?
C42 C41 C40 115(3) . . ?
C42 C41 H41 122.4 . . ?
C40 C41 H41 122.4 . . ?
C41 C42 C37 120(3) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
O16 C43 O15 125(2) . . ?
O16 C43 C44 115(3) . . ?
O15 C43 C44 119(3) . . ?
C45 C44 C43 126(3) . . ?
C45 C44 C49 118(2) . . ?
C43 C44 C49 116(2) . . ?
C44 C45 C46 115(2) . . ?
C44 C45 H45 122.4 . . ?
C46 C45 H45 122.4 . . ?
C47 C46 C45 132(3) . . ?
C47 C46 H46 114.0 . . ?
C45 C46 H46 114.0 . . ?
C46 C47 N3 128(3) . . ?
C46 C47 C48 112(3) . . ?
N3 C47 C48 120(3) . . ?
C49 C48 C47 123(3) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C44 120(3) . . ?
C48 C49 H49 120.1 . . ?
C44 C49 H49 120.1 . . ?
O18 C50 O17 123.8(19) . . ?
O18 C50 C51 113(2) . . ?
O17 C50 C51 123(2) . . ?
C52 C51 C56 109(2) . . ?
C52 C51 C50 126(2) . . ?
C56 C51 C50 125(2) . . ?
C51 C52 C53 129(2) . . ?
C51 C52 H52 115.3 . . ?
C53 C52 H52 115.3 . . ?
C54 C53 C52 119(2) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 N3 125(2) . . ?
C55 C54 C53 117(3) . . ?
N3 C54 C53 118(2) . . ?
C54 C55 C56 122(2) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 123(2) . . ?
C55 C56 H56 118.3 . . ?
C51 C56 H56 118.3 . . ?
O20 C57 O19 125.4(16) . . ?
O20 C57 C58 114.4(16) . . ?
O19 C57 C58 119.8(16) . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C57 125.6(13) . . ?
C63 C58 C57 114.3(13) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 N3 119.5(15) . . ?
C60 C61 N3 120.5(15) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
O21 C64 O22 125.9(19) . . ?
O21 C64 C65 113(2) . . ?
O22 C64 C65 121(3) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C64 119.0(18) . . ?
C70 C65 C64 121.0(18) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 N4 114.7(15) . . ?
C67 C68 N4 124.2(15) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
O23 C71 O24 131(3) . . ?
O23 C71 C72 115(3) . . ?
O24 C71 C72 114(3) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 119.0(18) . . ?
C77 C72 C71 120.7(18) . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 N4 122.3(15) . . ?
C76 C75 N4 117.1(16) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
O26 C78 O25 120.8(15) . . ?
O26 C78 C79 124.5(11) . . ?
O25 C78 C79 114.6(10) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C78 119.3(5) . . ?
C84 C79 C78 120.7(5) . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 N4 119.2(12) . . ?
C83 C82 N4 120.2(12) . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C19 N1 C12 121(2) . . ?
C19 N1 C5 119(2) . . ?
C12 N1 C5 118.8(19) . . ?
C33 N2 C26 114.8(18) . . ?
C33 N2 C40 122.4(19) . . ?
C26 N2 C40 122(2) . . ?
C47 N3 C54 118(2) . . ?
C47 N3 C61 115(2) . . ?
C54 N3 C61 122(2) . . ?
C75 N4 C82 130.1(17) . . ?
C75 N4 C68 116.0(17) . . ?
C82 N4 C68 113.8(15) . . ?
In3 O1 In1 123.1(8) . . ?
In3 O1 In2 118.5(7) . . ?
In1 O1 In2 117.6(7) . . ?
In4 O2 In6 118.3(8) . . ?
In4 O2 In5 123.0(8) . . ?
In6 O2 In5 118.6(7) . . ?
C1 O3 In1 134(2) . . ?
C1 O4 In2 128.2(16) . . ?
C8 O5 In5 128.5(18) . 4_465 ?
C8 O6 In4 143.9(19) . 4_465 ?
C15 O7 In5 125.4(15) . . ?
C15 O8 In6 135.0(17) . . ?
C22 O9 In3 131.1(16) . . ?
C22 O10 In1 140(2) . . ?
C29 O11 In2 137.2(17) . 4 ?
C29 O12 In1 126.3(12) . 4 ?
C36 O13 In4 135.5(19) . . ?
C36 O14 In5 139.7(19) . . ?
C43 O15 In3 130.9(16) . . ?
C43 O16 In2 136.1(16) . . ?
C50 O17 In6 143.2(15) . 2_565 ?
C50 O18 In5 125.7(15) . 2_565 ?
C57 O19 In6 136.3(13) . 2 ?
C57 O20 In4 130.7(12) . 2 ?
C64 O21 In4 134.9(14) . . ?
C64 O22 In6 134.3(16) . . ?
C71 O23 In3 136.7(18) . 3_554 ?
C71 O24 In2 125.5(17) . 3_554 ?
C78 O25 In1 131.2(11) . 3_564 ?
C78 O26 In3 144.7(13) . 3_564 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.026(15) . ?
In1 O1W 2.047(17) . ?
In1 O10 2.148(19) . ?
In1 O25 2.173(12) 3_545 ?
In1 O12 2.218(15) 4_455 ?
In1 O3 2.232(16) . ?
In2 O1 2.092(16) . ?
In2 O24 2.177(16) 3 ?
In2 O16 2.186(16) . ?
In2 O2W 2.152(15) . ?
In2 O4 2.186(15) . ?
In2 O11 2.256(19) 4_455 ?
In3 O1 1.993(15) . ?
In3 O26 1.904(13) 3_545 ?
In3 O23 2.088(17) 3 ?
In3 O9 2.179(17) . ?
In3 O15 2.195(18) . ?
In3 O3W 2.22(2) . ?
In4 O2 2.016(15) . ?
In4 O6 2.106(19) 4_565 ?
In4 O4W 2.136(15) . ?
In4 O13 2.164(17) . ?
In4 O21 2.190(17) . ?
In4 O20 2.203(14) 2_554 ?
In5 O2 1.990(16) . ?
In5 O14 2.108(19) . ?
In5 O7 2.182(18) . ?
In5 O5 2.217(15) 4_565 ?
In5 O5W 2.187(18) . ?
In5 O18 2.240(15) 2_564 ?
In6 O17 1.772(18) 2_564 ?
In6 O2 2.087(16) . ?
In6 O6W 2.150(17) . ?
In6 O19 2.159(16) 2_554 ?
In6 O8 2.179(17) . ?
In6 O22 2.172(18) . ?
C1 O3 1.12(3) . ?
C1 O4 1.33(3) . ?
C1 C2 1.43(3) . ?
C2 C7 1.37(3) . ?
C2 C3 1.40(3) . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.43(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.32(3) . ?
C5 N1 1.40(3) . ?
C6 C7 1.43(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O5 1.23(3) . ?
C8 O6 1.27(3) . ?
C8 C9 1.48(3) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 N1 1.41(2) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O8 1.23(3) . ?
C15 O7 1.42(3) . ?
C15 C16 1.464(14) . ?
C16 C17 1.35(3) . ?
C16 C21 1.50(3) . ?
C17 C18 1.34(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.34(3) . ?
C19 N1 1.36(3) . ?
C20 C21 1.41(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O10 1.11(3) . ?
C22 O9 1.27(3) . ?
C22 C23 1.468(14) . ?
C23 C24 1.37(3) . ?
C23 C28 1.42(3) . ?
C24 C25 1.37(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.34(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.27(3) . ?
C26 N2 1.48(3) . ?
C27 C28 1.46(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O11 1.13(3) . ?
C29 O12 1.39(3) . ?
C29 C30 1.461(14) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 N2 1.41(2) . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O13 1.20(3) . ?
C36 O14 1.33(3) . ?
C36 C37 1.50(4) . ?
C37 C38 1.37(3) . ?
C37 C42 1.37(3) . ?
C38 C39 1.29(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.36(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.41(3) . ?
C40 N2 1.50(3) . ?
C41 C42 1.37(3) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O16 1.24(3) . ?
C43 O15 1.32(3) . ?
C43 C44 1.474(14) . ?
C44 C45 1.36(3) . ?
C44 C49 1.42(3) . ?
C45 C46 1.38(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.26(3) . ?
C46 H46 0.9300 . ?
C47 N3 1.37(3) . ?
C47 C48 1.40(3) . ?
C48 C49 1.36(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 O18 1.23(2) . ?
C50 O17 1.46(3) . ?
C50 C51 1.466(14) . ?
C51 C52 1.45(3) . ?
C51 C56 1.40(3) . ?
C52 C53 1.36(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.39(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.40(3) . ?
C54 N3 1.36(3) . ?
C55 C56 1.46(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O20 1.248(13) . ?
C57 O19 1.254(13) . ?
C57 C58 1.475(13) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 N3 1.42(2) . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O21 1.25(3) . ?
C64 O22 1.19(3) . ?
C64 C65 1.473(14) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 N4 1.54(2) . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 O23 1.23(3) . ?
C71 O24 1.28(3) . ?
C71 C72 1.49(3) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 N4 1.40(2) . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 O26 1.268(12) . ?
C78 O25 1.318(12) . ?
C78 C79 1.508(13) . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 N4 1.46(2) . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 H84 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C7 -2(4) . . . . ?
O4 C1 C2 C7 167(2) . . . . ?
O3 C1 C2 C3 167(3) . . . . ?
O4 C1 C2 C3 -24(4) . . . . ?
C7 C2 C3 C4 -6(4) . . . . ?
C1 C2 C3 C4 -175(3) . . . . ?
C2 C3 C4 C5 12(4) . . . . ?
C3 C4 C5 C6 -11(4) . . . . ?
C3 C4 C5 N1 -179(2) . . . . ?
N1 C5 C6 C7 173(2) . . . . ?
C4 C5 C6 C7 7(4) . . . . ?
C1 C2 C7 C6 170(2) . . . . ?
C3 C2 C7 C6 0(4) . . . . ?
C5 C6 C7 C2 -1(4) . . . . ?
O5 C8 C9 C10 -167.2(19) . . . . ?
O6 C8 C9 C10 4(3) . . . . ?
O5 C8 C9 C14 11(3) . . . . ?
O6 C8 C9 C14 -177.7(19) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 177.8(19) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N1 177.5(17) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N1 C12 C13 C14 -177.5(18) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 -177.8(19) . . . . ?
O8 C15 C16 C17 -5(4) . . . . ?
O7 C15 C16 C17 175(2) . . . . ?
O8 C15 C16 C21 -180(2) . . . . ?
O7 C15 C16 C21 1(3) . . . . ?
C21 C16 C17 C18 -6(4) . . . . ?
C15 C16 C17 C18 -180(2) . . . . ?
C16 C17 C18 C19 7(4) . . . . ?
C17 C18 C19 C20 -11(4) . . . . ?
C17 C18 C19 N1 174(2) . . . . ?
N1 C19 C20 C21 -170(2) . . . . ?
C18 C19 C20 C21 15(4) . . . . ?
C19 C20 C21 C16 -14(4) . . . . ?
C17 C16 C21 C20 9(4) . . . . ?
C15 C16 C21 C20 -176(2) . . . . ?
O10 C22 C23 C24 16(4) . . . . ?
O9 C22 C23 C24 -173(2) . . . . ?
O10 C22 C23 C28 -171(3) . . . . ?
O9 C22 C23 C28 0(4) . . . . ?
C28 C23 C24 C25 12(4) . . . . ?
C22 C23 C24 C25 -174(3) . . . . ?
C23 C24 C25 C26 -14(4) . . . . ?
C24 C25 C26 C27 8(4) . . . . ?
C24 C25 C26 N2 -176(2) . . . . ?
C25 C26 C27 C28 -1(4) . . . . ?
N2 C26 C27 C28 -177(2) . . . . ?
C24 C23 C28 C27 -6(4) . . . . ?
C22 C23 C28 C27 -180(2) . . . . ?
C26 C27 C28 C23 1(4) . . . . ?
O11 C29 C30 C31 -12(4) . . . . ?
O12 C29 C30 C31 177.8(17) . . . . ?
O11 C29 C30 C35 166(2) . . . . ?
O12 C29 C30 C35 -5(3) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C32 177.7(19) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 175.7(18) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 -175.7(18) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C29 C30 C35 C34 -177(2) . . . . ?
O13 C36 C37 C38 -177(3) . . . . ?
O14 C36 C37 C38 15(4) . . . . ?
O13 C36 C37 C42 1(4) . . . . ?
O14 C36 C37 C42 -167(2) . . . . ?
C42 C37 C38 C39 -4(4) . . . . ?
C36 C37 C38 C39 174(3) . . . . ?
C37 C38 C39 C40 8(4) . . . . ?
C38 C39 C40 C41 -4(4) . . . . ?
C38 C39 C40 N2 177(2) . . . . ?
C39 C40 C41 C42 -4(4) . . . . ?
N2 C40 C41 C42 175(2) . . . . ?
C40 C41 C42 C37 8(4) . . . . ?
C38 C37 C42 C41 -5(4) . . . . ?
C36 C37 C42 C41 177(2) . . . . ?
O16 C43 C44 C45 23(4) . . . . ?
O15 C43 C44 C45 -149(3) . . . . ?
O16 C43 C44 C49 -145(3) . . . . ?
O15 C43 C44 C49 43(4) . . . . ?
C43 C44 C45 C46 -166(3) . . . . ?
C49 C44 C45 C46 2(4) . . . . ?
C44 C45 C46 C47 -10(5) . . . . ?
C45 C46 C47 N3 -178(3) . . . . ?
C45 C46 C47 C48 12(5) . . . . ?
C46 C47 C48 C49 -6(4) . . . . ?
N3 C47 C48 C49 -178(2) . . . . ?
C47 C48 C49 C44 0(4) . . . . ?
C45 C44 C49 C48 2(4) . . . . ?
C43 C44 C49 C48 171(2) . . . . ?
O18 C50 C51 C52 174(2) . . . . ?
O17 C50 C51 C52 4(4) . . . . ?
O18 C50 C51 C56 -9(4) . . . . ?
O17 C50 C51 C56 -180(2) . . . . ?
C56 C51 C52 C53 -5(4) . . . . ?
C50 C51 C52 C53 172(3) . . . . ?
C51 C52 C53 C54 9(4) . . . . ?
C52 C53 C54 C55 -9(4) . . . . ?
C52 C53 C54 N3 178(3) . . . . ?
N3 C54 C55 C56 178(3) . . . . ?
C53 C54 C55 C56 6(4) . . . . ?
C54 C55 C56 C51 -3(4) . . . . ?
C52 C51 C56 C55 2(4) . . . . ?
C50 C51 C56 C55 -175(2) . . . . ?
O20 C57 C58 C59 -8(3) . . . . ?
O19 C57 C58 C59 165.4(18) . . . . ?
O20 C57 C58 C63 169.1(18) . . . . ?
O19 C57 C58 C63 -17(3) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C60 177(2) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C61 N3 177.7(17) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
N3 C61 C62 C63 -177.7(17) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C57 C58 C63 C62 -177.5(18) . . . . ?
O21 C64 C65 C66 178.8(17) . . . . ?
O22 C64 C65 C66 0(3) . . . . ?
O21 C64 C65 C70 -4(3) . . . . ?
O22 C64 C65 C70 178(2) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C67 177.6(19) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 N4 167.5(17) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
N4 C68 C69 C70 -168.6(16) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C64 C65 C70 C69 -177.5(19) . . . . ?
O23 C71 C72 C73 -14(3) . . . . ?
O24 C71 C72 C73 167.4(19) . . . . ?
O23 C71 C72 C77 159(2) . . . . ?
O24 C71 C72 C77 -19(3) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C74 174(2) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 N4 -171.2(18) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
N4 C75 C76 C77 171.7(17) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C71 C72 C77 C76 -174(2) . . . . ?
O26 C78 C79 C80 176.3(19) . . . . ?
O25 C78 C79 C80 -2(3) . . . . ?
O26 C78 C79 C84 -2(3) . . . . ?
O25 C78 C79 C84 179.9(16) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C81 -178.5(18) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C82 N4 -171.3(18) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
N4 C82 C83 C84 171.2(18) . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C78 C79 C84 C83 178.5(18) . . . . ?
C20 C19 N1 C12 121(3) . . . . ?
C18 C19 N1 C12 -64(3) . . . . ?
C20 C19 N1 C5 -46(4) . . . . ?
C18 C19 N1 C5 128(3) . . . . ?
C11 C12 N1 C19 -17(3) . . . . ?
C13 C12 N1 C19 160(2) . . . . ?
C11 C12 N1 C5 150.3(18) . . . . ?
C13 C12 N1 C5 -32(3) . . . . ?
C6 C5 N1 C19 -45(4) . . . . ?
C4 C5 N1 C19 120(3) . . . . ?
C6 C5 N1 C12 147(3) . . . . ?
C4 C5 N1 C12 -47(3) . . . . ?
C34 C33 N2 C26 -155.5(18) . . . . ?
C32 C33 N2 C26 29(3) . . . . ?
C34 C33 N2 C40 36(3) . . . . ?
C32 C33 N2 C40 -139.8(19) . . . . ?
C27 C26 N2 C33 53(3) . . . . ?
C25 C26 N2 C33 -123(3) . . . . ?
C27 C26 N2 C40 -138(3) . . . . ?
C25 C26 N2 C40 46(4) . . . . ?
C39 C40 N2 C33 -144(2) . . . . ?
C41 C40 N2 C33 37(3) . . . . ?
C39 C40 N2 C26 48(4) . . . . ?
C41 C40 N2 C26 -131(3) . . . . ?
C46 C47 N3 C54 -90(4) . . . . ?
C48 C47 N3 C54 80(3) . . . . ?
C46 C47 N3 C61 66(4) . . . . ?
C48 C47 N3 C61 -124(3) . . . . ?
C55 C54 N3 C47 -160(3) . . . . ?
C53 C54 N3 C47 12(4) . . . . ?
C55 C54 N3 C61 44(4) . . . . ?
C53 C54 N3 C61 -143(2) . . . . ?
C62 C61 N3 C47 39(3) . . . . ?
C60 C61 N3 C47 -138(2) . . . . ?
C62 C61 N3 C54 -165(2) . . . . ?
C60 C61 N3 C54 18(3) . . . . ?
C74 C75 N4 C82 -139(2) . . . . ?
C76 C75 N4 C82 50(3) . . . . ?
C74 C75 N4 C68 39(2) . . . . ?
C76 C75 N4 C68 -132.0(16) . . . . ?
C81 C82 N4 C75 18(3) . . . . ?
C83 C82 N4 C75 -154(2) . . . . ?
C81 C82 N4 C68 -160.4(14) . . . . ?
C83 C82 N4 C68 28(2) . . . . ?
C69 C68 N4 C75 53(2) . . . . ?
C67 C68 N4 C75 -114.9(18) . . . . ?
C69 C68 N4 C82 -128.4(16) . . . . ?
C67 C68 N4 C82 64(2) . . . . ?
O4 C1 O3 In1 9(5) . . . . ?
C2 C1 O3 In1 174.6(16) . . . . ?
O3 C1 O4 In2 -13(4) . . . . ?
C2 C1 O4 In2 179.8(14) . . . . ?
O6 C8 O5 In5 -3(4) . . . 4_465 ?
C9 C8 O5 In5 168.3(14) . . . 4_465 ?
O5 C8 O6 In4 -5(5) . . . 4_465 ?
C9 C8 O6 In4 -176.5(19) . . . 4_465 ?
O8 C15 O7 In5 -15(4) . . . . ?
C16 C15 O7 In5 165.0(15) . . . . ?
O7 C15 O8 In6 11(4) . . . . ?
C16 C15 O8 In6 -168.4(16) . . . . ?
O10 C22 O9 In3 -31(4) . . . . ?
C23 C22 O9 In3 157.4(16) . . . . ?
O9 C22 O10 In1 30(5) . . . . ?
C23 C22 O10 In1 -159.3(18) . . . . ?
O12 C29 O11 In2 -19(5) . . . 4 ?
C30 C29 O11 In2 171.9(15) . . . 4 ?
O11 C29 O12 In1 28(4) . . . 4 ?
C30 C29 O12 In1 -162.5(15) . . . 4 ?
O14 C36 O13 In4 -12(4) . . . . ?
C37 C36 O13 In4 -179.2(16) . . . . ?
O13 C36 O14 In5 14(5) . . . . ?
C37 C36 O14 In5 -177.6(17) . . . . ?
O16 C43 O15 In3 0(4) . . . . ?
C44 C43 O15 In3 171.7(16) . . . . ?
O15 C43 O16 In2 -6(4) . . . . ?
C44 C43 O16 In2 -178.3(16) . . . . ?
O18 C50 O17 In6 20(4) . . . 2_565 ?
C51 C50 O17 In6 -170.2(19) . . . 2_565 ?
O17 C50 O18 In5 -12(3) . . . 2_565 ?
C51 C50 O18 In5 176.9(15) . . . 2_565 ?
O20 C57 O19 In6 -24(5) . . . 2 ?
C58 C57 O19 In6 163.4(15) . . . 2 ?
O19 C57 O20 In4 10(4) . . . 2 ?
C58 C57 O20 In4 -176.8(13) . . . 2 ?
O22 C64 O21 In4 -10(5) . . . . ?
C65 C64 O21 In4 171.0(14) . . . . ?
O21 C64 O22 In6 -4(5) . . . . ?
C65 C64 O22 In6 174.9(14) . . . . ?
O24 C71 O23 In3 -2(5) . . . 3_554 ?
C72 C71 O23 In3 -179.5(15) . . . 3_554 ?
O23 C71 O24 In2 12(5) . . . 3_554 ?
C72 C71 O24 In2 -170.6(15) . . . 3_554 ?
O26 C78 O25 In1 -2(4) . . . 3_564 ?
C79 C78 O25 In1 175.9(13) . . . 3_564 ?
O25 C78 O26 In3 10(4) . . . 3_564 ?
C79 C78 O26 In3 -168.2(16) . . . 3_564 ?
