#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015889.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_7015889
loop_
_publ_author_name
'Oh, Minhak'
'Liu, Xinfang'
'Park, Mira'
'Kim, Dongwook'
'Moon, Dohyun'
'Lah, Myoung Soo'
_publ_section_title
;
 Entropically driven self-assembly of a strained hexanuclear indium
 metal-organic macrocycle and its behavior in solution.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5720
_journal_page_last               5727
_journal_paper_doi               10.1039/c1dt10220f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C85 H121 In6 N24 O40.5'
_chemical_formula_weight         2815.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.955(5)
_cell_length_b                   47.028(9)
_cell_length_c                   20.745(4)
_cell_measurement_reflns_used    12231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      1.56
_cell_volume                     22395(8)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3.1e,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59544
_diffrn_reflns_theta_full        22.92
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11336
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         15841
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0869P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                11198
_reflns_number_total             15841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10220f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_original_formula_sum        'C85 H121 In6 N24 O40.50'
_cod_database_code               7015889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.07355(4) 0.12990(2) 0.25961(4) 0.0606(2) Uani 1 1 d . A .
O1A O 0.1111(4) 0.0370(2) 0.2226(4) 0.074(3) Uani 1 1 d . A .
O2A O 0.1183(4) 0.1213(2) 0.3479(4) 0.073(3) Uani 1 1 d . A .
N1A N 0.0054(5) 0.1074(3) 0.2010(5) 0.071(3) Uani 1 1 d . . .
H1A1 H -0.0124 0.0941 0.2269 0.086 Uiso 1 1 calc R . .
H1A2 H -0.0225 0.1205 0.1892 0.086 Uiso 1 1 calc R . .
N2A N 0.1028(4) 0.0834(2) 0.2588(5) 0.059(3) Uani 1 1 d . . .
N3A N 0.1304(4) 0.0748(2) 0.3159(5) 0.063(3) Uani 1 1 d . A .
C1A C 0.0256(6) 0.0935(3) 0.1443(7) 0.067(4) Uani 1 1 d . . .
C2A C 0.0693(6) 0.0711(3) 0.1522(6) 0.072(4) Uani 1 1 d . . .
C3A C 0.0887(6) 0.0568(4) 0.0976(7) 0.081(4) Uani 1 1 d . . .
H3A H 0.1147 0.0412 0.1018 0.097 Uiso 1 1 calc R . .
C4A C 0.0696(7) 0.0654(4) 0.0365(7) 0.083(5) Uani 1 1 d . . .
H4A H 0.0840 0.0564 -0.0013 0.100 Uiso 1 1 calc R . .
C5A C 0.0293(6) 0.0873(3) 0.0325(7) 0.075(4) Uani 1 1 d . . .
H5A H 0.0170 0.0934 -0.0090 0.090 Uiso 1 1 calc R . .
C6A C 0.0067(6) 0.1004(3) 0.0848(7) 0.072(4) Uani 1 1 d . . .
H6A H -0.0227 0.1144 0.0797 0.087 Uiso 1 1 calc R . .
C7A C 0.0969(5) 0.0635(3) 0.2151(6) 0.059(3) Uani 1 1 d . . .
C8A C 0.1349(5) 0.0953(3) 0.3583(6) 0.062(4) Uani 1 1 d . . .
C91A C 0.1618(5) 0.0886(3) 0.4220(6) 0.071(4) Uani 0.57(3) 1 d PD A 1
H91A H 0.1698 0.0678 0.4264 0.086 Uiso 0.57(3) 1 calc PR A 1
C10A C 0.2198(8) 0.1069(5) 0.4314(10) 0.045(6) Uiso 0.57(3) 1 d PD A 1
H10A H 0.2545 0.0954 0.4202 0.054 Uiso 0.57(3) 1 calc PR A 1
H10B H 0.2189 0.1239 0.4034 0.054 Uiso 0.57(3) 1 calc PR A 1
C11A C 0.2218(8) 0.1159(5) 0.5052(9) 0.058(7) Uiso 0.57(3) 1 d PD A 1
H11A H 0.2369 0.1004 0.5326 0.069 Uiso 0.57(3) 1 calc PR A 1
H11B H 0.2460 0.1331 0.5116 0.069 Uiso 0.57(3) 1 calc PR A 1
C12A C 0.1559(8) 0.1221(6) 0.5200(12) 0.082(10) Uiso 0.57(3) 1 d PD A 1
H12A H 0.1475 0.1197 0.5665 0.099 Uiso 0.57(3) 1 calc PR A 1
H12B H 0.1453 0.1417 0.5071 0.099 Uiso 0.57(3) 1 calc PR A 1
C13A C 0.1216(9) 0.0998(5) 0.4787(8) 0.050(7) Uiso 0.57(3) 1 d PD A 1
H13A H 0.0861 0.1086 0.4606 0.059 Uiso 0.57(3) 1 calc PR A 1
H13B H 0.1096 0.0836 0.5064 0.059 Uiso 0.57(3) 1 calc PR A 1
C92A C 0.1618(5) 0.0886(3) 0.4220(6) 0.071(4) Uani 0.43(3) 1 d PD A 2
H92A H 0.1757 0.0684 0.4196 0.086 Uiso 0.43(3) 1 calc PR A 2
C20A C 0.2130(16) 0.1064(11) 0.452(2) 0.12(2) Uiso 0.43(3) 1 d PD A 2
H20A H 0.2128 0.1263 0.4359 0.142 Uiso 0.43(3) 1 calc PR A 2
H20B H 0.2514 0.0977 0.4428 0.142 Uiso 0.43(3) 1 calc PR A 2
C21A C 0.196(2) 0.1046(12) 0.5260(18) 0.117(17) Uiso 0.43(3) 1 d PD A 2
H21A H 0.2282 0.0942 0.5478 0.141 Uiso 0.43(3) 1 calc PR A 2
H21B H 0.1967 0.1242 0.5430 0.141 Uiso 0.43(3) 1 calc PR A 2
C22A C 0.137(3) 0.091(2) 0.549(2) 0.31(6) Uiso 0.43(3) 1 d PD A 2
H22A H 0.1141 0.1029 0.5782 0.369 Uiso 0.43(3) 1 calc PR A 2
H22B H 0.1424 0.0714 0.5686 0.369 Uiso 0.43(3) 1 calc PR A 2
C23A C 0.1133(13) 0.0897(13) 0.4772(15) 0.112(18) Uiso 0.43(3) 1 d PD A 2
H23A H 0.0889 0.1068 0.4701 0.134 Uiso 0.43(3) 1 calc PR A 2
H23B H 0.0878 0.0729 0.4725 0.134 Uiso 0.43(3) 1 calc PR A 2
In2 In 0.16252(4) 0.03075(2) 0.30784(4) 0.0644(2) Uani 1 1 d . . .
O1B O 0.2144(4) 0.0243(2) 0.3935(4) 0.072(3) Uani 1 1 d . A .
O2B O 0.3300(4) 0.05905(18) 0.2253(4) 0.068(2) Uani 1 1 d . A .
O3B O 0.1669(5) -0.0122(2) 0.2715(5) 0.102(4) Uani 1 1 d . A .
O4B O 0.0905(4) 0.0149(2) 0.3651(6) 0.109(4) Uani 1 1 d . A .
N1B N 0.3970(4) 0.0243(2) 0.3909(5) 0.059(3) Uani 1 1 d . . .
H1B1 H 0.3880 0.0062 0.3775 0.071 Uiso 1 1 calc R . .
H1B2 H 0.4360 0.0247 0.4012 0.071 Uiso 1 1 calc R . .
N2B N 0.2905(4) 0.0411(2) 0.3348(5) 0.057(3) Uani 1 1 d . . .
N3B N 0.2531(4) 0.0417(2) 0.2807(5) 0.058(3) Uani 1 1 d . A .
C1B C 0.3626(5) 0.0311(3) 0.4492(6) 0.055(3) Uani 1 1 d . A .
C2B C 0.3011(6) 0.0339(3) 0.4478(6) 0.062(4) Uani 1 1 d . . .
C3B C 0.2734(5) 0.0387(3) 0.5056(5) 0.057(3) Uani 1 1 d . A .
H3B H 0.2320 0.0386 0.5063 0.068 Uiso 1 1 calc R . .
C4B C 0.3020(7) 0.0438(3) 0.5614(6) 0.072(4) Uani 1 1 d . . .
H4B H 0.2808 0.0480 0.5995 0.086 Uiso 1 1 calc R A .
C5B C 0.3615(7) 0.0429(3) 0.5631(7) 0.072(4) Uani 1 1 d . A .
H5B H 0.3815 0.0468 0.6021 0.087 Uiso 1 1 calc R . .
C6B C 0.3932(6) 0.0361(3) 0.5067(6) 0.065(4) Uani 1 1 d . . .
H6B H 0.4345 0.0349 0.5077 0.078 Uiso 1 1 calc R A .
C7B C 0.2679(6) 0.0323(3) 0.3864(6) 0.054(3) Uani 1 1 d . A .
C8B C 0.2777(5) 0.0506(3) 0.2280(6) 0.054(3) Uani 1 1 d . . .
C91B C 0.2450(5) 0.0492(2) 0.1641(5) 0.062(4) Uani 0.43(3) 1 d PD A 1
H91B H 0.2026 0.0476 0.1747 0.075 Uiso 0.43(3) 1 calc PR A 1
C10B C 0.252(3) 0.0745(7) 0.119(2) 0.11(3) Uiso 0.43(3) 1 d PD A 1
H10C H 0.2132 0.0808 0.1032 0.134 Uiso 0.43(3) 1 calc PR A 1
H10D H 0.2705 0.0906 0.1420 0.134 Uiso 0.43(3) 1 calc PR A 1
C11B C 0.2892(14) 0.0647(6) 0.0639(13) 0.058(10) Uiso 0.43(3) 1 d PD A 1
H11C H 0.3311 0.0640 0.0753 0.069 Uiso 0.43(3) 1 calc PR A 1
H11D H 0.2835 0.0762 0.0245 0.069 Uiso 0.43(3) 1 calc PR A 1
C12B C 0.2626(15) 0.0352(5) 0.0583(12) 0.059(10) Uiso 0.43(3) 1 d PD A 1
H12C H 0.2227 0.0364 0.0402 0.070 Uiso 0.43(3) 1 calc PR A 1
H12D H 0.2865 0.0230 0.0297 0.070 Uiso 0.43(3) 1 calc PR A 1
C13B C 0.261(2) 0.0230(5) 0.1260(12) 0.09(2) Uiso 0.43(3) 1 d PD A 1
H13C H 0.2309 0.0080 0.1301 0.107 Uiso 0.43(3) 1 calc PR A 1
H13D H 0.2992 0.0153 0.1391 0.107 Uiso 0.43(3) 1 calc PR A 1
C92B C 0.2450(5) 0.0492(2) 0.1641(5) 0.062(4) Uani 0.57(3) 1 d PD A 2
H92B H 0.2038 0.0436 0.1731 0.075 Uiso 0.57(3) 1 calc PR A 2
C20B C 0.2446(16) 0.0777(4) 0.1306(10) 0.060(10) Uiso 0.57(3) 1 d PD A 2
H20C H 0.2085 0.0884 0.1406 0.072 Uiso 0.57(3) 1 calc PR A 2
H20D H 0.2787 0.0893 0.1435 0.072 Uiso 0.57(3) 1 calc PR A 2
C21B C 0.2475(13) 0.0702(5) 0.0599(10) 0.077(9) Uiso 0.57(3) 1 d PD A 2
H21C H 0.2087 0.0647 0.0430 0.092 Uiso 0.57(3) 1 calc PR A 2
H21D H 0.2633 0.0861 0.0340 0.092 Uiso 0.57(3) 1 calc PR A 2
C22B C 0.2886(16) 0.0452(8) 0.0612(15) 0.109(12) Uiso 0.57(3) 1 d PD A 2
H22C H 0.2852 0.0339 0.0211 0.131 Uiso 0.57(3) 1 calc PR A 2
H22D H 0.3294 0.0517 0.0658 0.131 Uiso 0.57(3) 1 calc PR A 2
C23B C 0.2705(12) 0.0280(5) 0.1183(10) 0.048(8) Uiso 0.57(3) 1 d PD A 2
H23C H 0.3044 0.0183 0.1378 0.057 Uiso 0.57(3) 1 calc PR A 2
H23D H 0.2412 0.0135 0.1059 0.057 Uiso 0.57(3) 1 calc PR A 2
In3 In 0.38058(3) 0.054520(18) 0.31076(4) 0.0544(2) Uani 1 1 d . A .
O1C O 0.5237(4) 0.1044(2) 0.2226(4) 0.067(2) Uani 1 1 d . A .
O2C O 0.3781(3) 0.08915(17) 0.3779(3) 0.052(2) Uani 1 1 d . . .
N1C N 0.4455(4) 0.0267(2) 0.2547(5) 0.058(3) Uani 1 1 d . . .
H1C1 H 0.4805 0.0263 0.2762 0.070 Uiso 1 1 calc R A .
H1C2 H 0.4316 0.0083 0.2527 0.070 Uiso 1 1 calc R . .
N2C N 0.4469(4) 0.0858(2) 0.2800(5) 0.057(3) Uani 1 1 d . . .
N3C N 0.4555(4) 0.10808(19) 0.3243(4) 0.053(2) Uani 1 1 d . A .
C1C C 0.4541(6) 0.0369(3) 0.1924(6) 0.059(3) Uani 1 1 d . A .
C2C C 0.4745(5) 0.0644(2) 0.1800(6) 0.049(3) Uani 1 1 d . . .
C3C C 0.4835(5) 0.0720(3) 0.1161(6) 0.054(3) Uani 1 1 d . A .
H3C H 0.5018 0.0896 0.1072 0.065 Uiso 1 1 calc R . .
C4C C 0.4674(6) 0.0553(3) 0.0657(6) 0.062(4) Uani 1 1 d . . .
H4C H 0.4716 0.0621 0.0228 0.075 Uiso 1 1 calc R A .
C5C C 0.4458(5) 0.0294(3) 0.0761(6) 0.060(3) Uani 1 1 d . A .
H5C H 0.4351 0.0179 0.0405 0.072 Uiso 1 1 calc R . .
C6C C 0.4385(5) 0.0187(3) 0.1403(7) 0.065(4) Uani 1 1 d . . .
H6C H 0.4238 0.0001 0.1479 0.078 Uiso 1 1 calc R A .
C7C C 0.4828(6) 0.0854(3) 0.2302(6) 0.057(3) Uani 1 1 d . A .
C8C C 0.4181(5) 0.1067(3) 0.3712(6) 0.056(3) Uani 1 1 d . A .
C9C C 0.4282(5) 0.1277(2) 0.4265(5) 0.057(3) Uani 1 1 d D . .
H9C H 0.4611 0.1409 0.4158 0.068 Uiso 1 1 calc R A .
C10C C 0.3727(5) 0.1450(3) 0.4421(5) 0.064(3) Uani 1 1 d D A .
H10E H 0.3735 0.1636 0.4200 0.077 Uiso 1 1 calc R . .
H10F H 0.3374 0.1345 0.4282 0.077 Uiso 1 1 calc R . .
C11C C 0.3729(7) 0.1489(3) 0.5153(5) 0.089(5) Uani 1 1 d D . .
H11E H 0.3334 0.1532 0.5319 0.107 Uiso 1 1 calc R A .
H11F H 0.4000 0.1643 0.5285 0.107 Uiso 1 1 calc R . .
C12C C 0.3944(6) 0.1196(3) 0.5378(6) 0.078(4) Uani 1 1 d D A .
H12E H 0.3621 0.1056 0.5377 0.094 Uiso 1 1 calc R . .
H12F H 0.4110 0.1207 0.5817 0.094 Uiso 1 1 calc R . .
C13C C 0.4415(5) 0.1113(3) 0.4882(5) 0.060(3) Uani 1 1 d D A .
H13E H 0.4807 0.1164 0.5046 0.072 Uiso 1 1 calc R . .
H13F H 0.4405 0.0906 0.4800 0.072 Uiso 1 1 calc R . .
In4 In 0.52343(4) 0.137950(19) 0.29044(4) 0.0577(2) Uani 1 1 d U . .
O1D O 0.5214(4) 0.17224(18) 0.3569(4) 0.062(2) Uani 1 1 d . A .
O2D O 0.3981(4) 0.19061(18) 0.1799(4) 0.062(2) Uani 1 1 d . A .
O3D O 0.6036(4) 0.15007(19) 0.2409(4) 0.066(2) Uani 1 1 d DU A .
O4D O 0.5790(4) 0.1155(2) 0.3587(4) 0.068(2) Uani 1 1 d . A .
N1D N 0.4432(5) 0.2521(2) 0.3116(5) 0.067(3) Uani 1 1 d . . .
H1D1 H 0.4787 0.2545 0.2917 0.080 Uiso 1 1 calc R . .
H1D2 H 0.4252 0.2696 0.3127 0.080 Uiso 1 1 calc R . .
N2D N 0.4570(4) 0.1934(2) 0.2854(5) 0.058(3) Uani 1 1 d . . .
N3D N 0.4689(4) 0.1706(2) 0.2419(5) 0.063(3) Uani 1 1 d . A .
C1D C 0.4529(6) 0.2434(3) 0.3742(6) 0.065(4) Uani 1 1 d . A .
C2D C 0.4722(5) 0.2158(3) 0.3873(6) 0.061(3) Uani 1 1 d . . .
C3D C 0.4766(6) 0.2070(3) 0.4539(6) 0.067(4) Uani 1 1 d . A .
H3D H 0.4905 0.1885 0.4640 0.081 Uiso 1 1 calc R . .
C4D C 0.4611(6) 0.2252(3) 0.5028(6) 0.062(4) Uani 1 1 d . . .
H4D H 0.4621 0.2187 0.5462 0.075 Uiso 1 1 calc R A .
C5D C 0.4441(6) 0.2528(3) 0.4894(7) 0.073(4) Uani 1 1 d . A .
H5D H 0.4356 0.2656 0.5235 0.088 Uiso 1 1 calc R . .
C6D C 0.4395(6) 0.2617(3) 0.4249(7) 0.070(4) Uani 1 1 d . . .
H6D H 0.4271 0.2806 0.4158 0.084 Uiso 1 1 calc R A .
C7D C 0.4855(5) 0.1928(3) 0.3392(5) 0.053(3) Uani 1 1 d . A .
C8D C 0.4375(5) 0.1715(3) 0.1903(6) 0.056(3) Uani 1 1 d . . .
C9D C 0.4443(5) 0.1491(3) 0.1394(5) 0.054(3) Uani 1 1 d D A .
H9D H 0.4775 0.1363 0.1508 0.065 Uiso 1 1 calc R . .
C10D C 0.3894(5) 0.1316(3) 0.1292(5) 0.062(3) Uani 1 1 d D . .
H10G H 0.3929 0.1130 0.1512 0.075 Uiso 1 1 calc R A .
H10H H 0.3551 0.1417 0.1468 0.075 Uiso 1 1 calc R . .
C11D C 0.3827(6) 0.1273(3) 0.0573(5) 0.072(4) Uani 1 1 d D A .
H11G H 0.4060 0.1109 0.0423 0.087 Uiso 1 1 calc R . .
H11H H 0.3414 0.1243 0.0456 0.087 Uiso 1 1 calc R . .
C12D C 0.4055(6) 0.1547(3) 0.0294(6) 0.069(4) Uani 1 1 d D . .
H12G H 0.3749 0.1696 0.0295 0.082 Uiso 1 1 calc R A .
H12H H 0.4193 0.1519 -0.0154 0.082 Uiso 1 1 calc R . .
C13D C 0.4556(6) 0.1628(3) 0.0737(5) 0.072(4) Uani 1 1 d D A .
H13G H 0.4579 0.1837 0.0782 0.087 Uiso 1 1 calc R . .
H13H H 0.4930 0.1559 0.0557 0.087 Uiso 1 1 calc R . .
C14D C 0.6154(15) 0.1731(6) 0.1892(15) 0.245(16) Uiso 1 1 d DU . .
H14A H 0.5993 0.1913 0.2036 0.367 Uiso 1 1 calc R A .
H14B H 0.5969 0.1675 0.1485 0.367 Uiso 1 1 calc R . .
H14C H 0.6575 0.1750 0.1826 0.367 Uiso 1 1 calc R . .
C15D C 0.6413(10) 0.1180(4) 0.3739(8) 0.120(7) Uani 1 1 d . . .
H15A H 0.6635 0.1046 0.3475 0.179 Uiso 1 1 calc R A .
H15B H 0.6475 0.1138 0.4196 0.179 Uiso 1 1 calc R . .
H15C H 0.6544 0.1375 0.3647 0.179 Uiso 1 1 calc R . .
In5 In 0.38919(4) 0.222952(18) 0.25100(4) 0.0581(2) Uani 1 1 d . A .
O1E O 0.2169(4) 0.2381(2) 0.1588(4) 0.065(2) Uani 1 1 d . A .
O2E O 0.3366(4) 0.2119(2) 0.3315(4) 0.067(2) Uani 1 1 d . . .
N1E N 0.3918(5) 0.2568(2) 0.1752(5) 0.062(3) Uani 1 1 d . . .
H1E1 H 0.3697 0.2721 0.1883 0.074 Uiso 1 1 calc R A .
H1E2 H 0.4295 0.2629 0.1698 0.074 Uiso 1 1 calc R . .
N2E N 0.2967(5) 0.2258(2) 0.2229(5) 0.067(3) Uani 1 1 d . . .
N3E N 0.2559(4) 0.2240(2) 0.2747(5) 0.056(3) Uani 1 1 d . A .
C1E C 0.3702(5) 0.2466(3) 0.1162(7) 0.063(3) Uani 1 1 d . A .
C2E C 0.3145(5) 0.2364(3) 0.1108(5) 0.057(3) Uani 1 1 d . . .
C3E C 0.2949(6) 0.2245(3) 0.0509(6) 0.062(3) Uani 1 1 d . A .
H3E H 0.2570 0.2165 0.0480 0.075 Uiso 1 1 calc R . .
C4E C 0.3302(6) 0.2246(3) -0.0021(6) 0.073(4) Uani 1 1 d . . .
H4E H 0.3164 0.2175 -0.0422 0.087 Uiso 1 1 calc R A .
C5E C 0.3873(7) 0.2352(3) 0.0032(7) 0.070(4) Uani 1 1 d . A .
H5E H 0.4126 0.2343 -0.0330 0.084 Uiso 1 1 calc R . .
C6E C 0.4070(6) 0.2468(3) 0.0600(6) 0.068(4) Uani 1 1 d . . .
H6E H 0.4449 0.2549 0.0622 0.081 Uiso 1 1 calc R A .
C7E C 0.2728(7) 0.2341(3) 0.1676(7) 0.068(4) Uani 1 1 d . A .
C8E C 0.2838(5) 0.2182(3) 0.3297(7) 0.063(4) Uani 1 1 d . A .
C9E C 0.2511(6) 0.2197(3) 0.3911(6) 0.078(4) Uani 1 1 d D . .
H9E H 0.2134 0.2298 0.3836 0.094 Uiso 1 1 calc R A .
C10E C 0.2387(7) 0.1909(4) 0.4216(7) 0.111(7) Uani 1 1 d DU A .
H10I H 0.2696 0.1768 0.4119 0.133 Uiso 1 1 calc R . .
H10J H 0.2003 0.1832 0.4083 0.133 Uiso 1 1 calc R . .
C11E C 0.2392(6) 0.2002(3) 0.4943(6) 0.084(5) Uani 1 1 d D . .
H11I H 0.2029 0.2106 0.5051 0.101 Uiso 1 1 calc R A .
H11J H 0.2422 0.1833 0.5227 0.101 Uiso 1 1 calc R . .
C12E C 0.2923(7) 0.2195(4) 0.5030(8) 0.103(6) Uani 1 1 d D A .
H12I H 0.2889 0.2319 0.5414 0.124 Uiso 1 1 calc R . .
H12J H 0.3292 0.2087 0.5049 0.124 Uiso 1 1 calc R . .
C13E C 0.2861(7) 0.2359(4) 0.4411(7) 0.116(7) Uani 1 1 d D A .
H13I H 0.3252 0.2401 0.4235 0.139 Uiso 1 1 calc R . .
H13J H 0.2666 0.2543 0.4501 0.139 Uiso 1 1 calc R . .
In6 In 0.16455(4) 0.22954(2) 0.23927(4) 0.0627(3) Uani 1 1 d U . .
O1F O 0.1221(4) 0.2158(2) 0.3252(4) 0.075(3) Uani 1 1 d . A .
O2F O 0.1324(3) 0.13962(19) 0.1819(4) 0.054(2) Uani 1 1 d . A .
O4F O 0.1741(4) 0.2721(2) 0.2771(5) 0.097(3) Uani 1 1 d . A .
N1F N 0.0028(4) 0.1500(2) 0.3160(5) 0.068(3) Uani 1 1 d . . .
H1F1 H -0.0134 0.1642 0.2911 0.082 Uiso 1 1 calc R . .
H1F2 H -0.0257 0.1366 0.3228 0.082 Uiso 1 1 calc R . .
N2F N 0.1034(4) 0.1751(2) 0.2727(4) 0.052(2) Uani 1 1 d . . .
N3F N 0.1373(4) 0.1850(2) 0.2215(5) 0.061(3) Uani 1 1 d . A .
C1F C 0.0180(6) 0.1621(3) 0.3772(7) 0.068(4) Uani 1 1 d . A .
C2F C 0.0631(6) 0.1827(3) 0.3761(6) 0.063(4) Uani 1 1 d . . .
C3F C 0.0782(6) 0.1955(3) 0.4367(6) 0.066(4) Uani 1 1 d . A .
H3F H 0.1060 0.2104 0.4382 0.079 Uiso 1 1 calc R . .
C4F C 0.0517(7) 0.1857(4) 0.4946(6) 0.083(5) Uani 1 1 d . . .
H4F H 0.0643 0.1927 0.5352 0.099 Uiso 1 1 calc R A .
C5F C 0.0086(8) 0.1666(4) 0.4908(7) 0.084(5) Uani 1 1 d . A .
H5F H -0.0108 0.1609 0.5291 0.101 Uiso 1 1 calc R . .
C6F C -0.0084(6) 0.1549(3) 0.4322(7) 0.072(4) Uani 1 1 d . . .
H6F H -0.0395 0.1415 0.4313 0.086 Uiso 1 1 calc R A .
C7F C 0.0969(6) 0.1915(3) 0.3210(7) 0.064(3) Uani 1 1 d . A .
C8F C 0.1458(5) 0.1646(3) 0.1768(6) 0.060(3) Uani 1 1 d . . .
C9F C 0.1750(5) 0.1750(3) 0.1143(6) 0.063(3) Uani 1 1 d D A .
H9F H 0.1907 0.1946 0.1211 0.076 Uiso 1 1 calc R . .
C10F C 0.2221(7) 0.1562(4) 0.0904(6) 0.110(6) Uani 1 1 d D . .
H10K H 0.2489 0.1463 0.1171 0.132 Uiso 1 1 calc R A .
C11F C 0.2216(8) 0.1552(5) 0.0192(6) 0.124(8) Uani 1 1 d DU A .
H11K H 0.2489 0.1460 -0.0083 0.149 Uiso 1 1 calc R . .
C12F C 0.1688(6) 0.1717(4) 0.0000(7) 0.100(6) Uani 1 1 d D . .
H12K H 0.1594 0.1785 -0.0418 0.120 Uiso 1 1 calc R A .
C13F C 0.1344(6) 0.1752(5) 0.0592(6) 0.132(8) Uani 1 1 d DU A .
H13K H 0.0933 0.1773 0.0616 0.158 Uiso 1 1 calc R . .
C15F C 0.1359(8) 0.2860(4) 0.3255(8) 0.112(6) Uani 1 1 d . . .
H15D H 0.1007 0.2931 0.3043 0.169 Uiso 1 1 calc R A .
H15E H 0.1568 0.3019 0.3456 0.169 Uiso 1 1 calc R . .
H15F H 0.1251 0.2721 0.3587 0.169 Uiso 1 1 calc R . .
N1N N 0.0594(7) 0.2568(3) 0.1865(7) 0.096(4) Uani 1 1 d . . .
O1N O 0.1062(5) 0.2518(3) 0.1571(6) 0.120(4) Uani 1 1 d U A .
O2N O 0.0571(5) 0.2470(3) 0.2419(7) 0.125(4) Uani 1 1 d U A .
O3N O 0.0160(4) 0.2704(2) 0.1685(4) 0.082(3) Uani 1 1 d . A .
N2N N 0.6401(5) 0.0343(3) 0.2609(6) 0.086(4) Uani 1 1 d D . .
O4N O 0.5879(5) 0.0362(2) 0.2428(6) 0.108(4) Uani 1 1 d D . .
O5N O 0.6598(4) 0.0116(2) 0.2825(5) 0.086(3) Uani 1 1 d D . .
O6N O 0.6709(5) 0.0555(2) 0.2528(6) 0.111(4) Uani 1 1 d D . .
N3N N 0.4952(5) 0.3109(2) 0.1767(5) 0.066(3) Uani 1 1 d D . .
O7N O 0.4719(4) 0.3044(2) 0.2307(5) 0.083(3) Uani 1 1 d D . .
O8N O 0.5146(4) 0.3348(2) 0.1679(4) 0.073(3) Uani 1 1 d D . .
O9N O 0.4972(4) 0.2913(2) 0.1346(4) 0.077(3) Uani 1 1 d D . .
N41N N 0.5512(6) 0.0449(3) 0.4008(12) 0.075(17) Uiso 0.38(3) 1 d PD B 1
N42N N 0.5518(7) 0.0477(6) 0.3890(11) 0.102(13) Uiso 0.62(3) 1 d PD B 2
O10N O 0.6059(4) 0.0451(3) 0.3972(6) 0.102(4) Uani 1 1 d D . .
O11N O 0.5262(5) 0.0681(2) 0.3946(5) 0.098(4) Uani 1 1 d D . .
O12N O 0.5219(10) 0.0242(4) 0.4161(15) 0.075(11) Uiso 0.38(3) 1 d PD B 1
O22N O 0.5261(8) 0.0255(4) 0.3676(12) 0.102(8) Uiso 0.62(3) 1 d PD B 2
N5N N 0.3171(8) 0.3023(4) 0.3089(9) 0.161(7) Uani 1 1 d DU . .
O13N O 0.3679(6) 0.3077(3) 0.3252(6) 0.118(4) Uani 1 1 d D . .
O14N O 0.3054(9) 0.2823(3) 0.2749(9) 0.183(7) Uani 1 1 d DU . .
O15N O 0.2750(9) 0.3167(5) 0.3284(11) 0.233(10) Uani 1 1 d DU . .
N6N N 0.0307(7) 0.0632(4) 0.8364(10) 0.151(7) Uiso 1 1 d D . .
O16N O 0.0364(10) 0.0591(5) 0.7762(11) 0.232(10) Uiso 1 1 d D . .
O17N O 0.0469(10) 0.0464(5) 0.8809(11) 0.233(10) Uiso 1 1 d D . .
O18N O 0.0115(7) 0.0863(3) 0.8497(7) 0.139(5) Uiso 1 1 d D . .
O11W O 0.3320(19) 0.1486(9) 0.290(2) 0.206(16) Uiso 0.50 1 d P C 1
O21W O 0.2757(14) 0.1396(7) 0.2733(15) 0.147(10) Uiso 0.50 1 d P D 2
O1S O 0.6634(5) 0.1077(2) 0.2006(6) 0.102(4) Uani 1 1 d . . .
H1S H 0.6574 0.0936 0.2247 0.153 Uiso 1 1 calc R . .
C1S C 0.7239(7) 0.1108(4) 0.1902(11) 0.119(7) Uani 1 1 d . . .
H1S1 H 0.7306 0.1251 0.1567 0.179 Uiso 1 1 calc R . .
H1S2 H 0.7404 0.0925 0.1764 0.179 Uiso 1 1 calc R . .
H1S3 H 0.7428 0.1168 0.2303 0.179 Uiso 1 1 calc R . .
O2S O 0.3685(5) 0.3693(4) 0.3234(6) 0.153(6) Uani 1 1 d . . .
H2S H 0.3958 0.3623 0.3453 0.229 Uiso 1 1 calc R . .
C2S C 0.3393(15) 0.3870(7) 0.3585(15) 0.26(2) Uani 1 1 d . . .
H2S1 H 0.3235 0.3770 0.3961 0.391 Uiso 1 1 calc R . .
H2S2 H 0.3072 0.3949 0.3330 0.391 Uiso 1 1 calc R . .
H2S3 H 0.3649 0.4024 0.3728 0.391 Uiso 1 1 calc R . .
O3S O 0.2305(5) 0.9488(3) 0.3233(6) 0.117(4) Uani 1 1 d . . .
H3S H 0.2624 0.9468 0.3040 0.176 Uiso 1 1 calc R . .
C3S C 0.2404(9) 0.9509(4) 0.3883(7) 0.110(6) Uani 1 1 d . . .
H3S1 H 0.2676 0.9360 0.4017 0.165 Uiso 1 1 calc R . .
H3S2 H 0.2035 0.9487 0.4116 0.165 Uiso 1 1 calc R . .
H3S3 H 0.2572 0.9696 0.3980 0.165 Uiso 1 1 calc R . .
O4S O 0.8867(5) 0.1319(3) 0.1873(6) 0.104(4) Uani 1 1 d . . .
H4S H 0.8897 0.1326 0.2276 0.156 Uiso 1 1 calc R . .
C4S C 0.8629(9) 0.1590(4) 0.1637(12) 0.144(9) Uani 1 1 d . . .
H4S1 H 0.8583 0.1722 0.1999 0.216 Uiso 1 1 calc R . .
H4S2 H 0.8250 0.1557 0.1435 0.216 Uiso 1 1 calc R . .
H4S3 H 0.8897 0.1673 0.1319 0.216 Uiso 1 1 calc R . .
O31W O 0.0000 0.0000 0.199(2) 0.234(19) Uiso 0.70 2 d SP . .
O41W O 0.0000 0.0000 0.469(9) 0.40(9) Uiso 0.30 2 d SP . .
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'
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A In1 O2F 112.3(3) . . ?
O2A In1 N1F 88.9(4) . . ?
O2F In1 N1F 139.9(4) . . ?
O2A In1 N1A 135.2(4) . . ?
O2F In1 N1A 97.6(4) . . ?
N1F In1 N1A 88.6(4) . . ?
O2A In1 N2F 85.9(4) . . ?
O2F In1 N2F 72.5(3) . . ?
N1F In1 N2F 75.9(4) . . ?
N1A In1 N2F 136.3(4) . . ?
O2A In1 N2A 71.6(4) . . ?
O2F In1 N2A 90.8(3) . . ?
N1F In1 N2A 128.9(4) . . ?
N1A In1 N2A 75.5(4) . . ?
N2F In1 N2A 144.5(3) . . ?
C7A O1A In2 111.7(8) . . ?
C8A O2A In1 117.4(8) . . ?
C1A N1A In1 115.9(8) . . ?
C7A N2A N3A 115.3(10) . . ?
C7A N2A In1 131.2(9) . . ?
N3A N2A In1 113.5(7) . . ?
C8A N3A N2A 113.1(10) . . ?
C8A N3A In2 135.8(9) . . ?
N2A N3A In2 110.8(7) . . ?
C6A C1A N1A 122.7(13) . . ?
C6A C1A C2A 119.8(13) . . ?
N1A C1A C2A 117.4(11) . . ?
C3A C2A C1A 118.4(12) . . ?
C3A C2A C7A 117.3(13) . . ?
C1A C2A C7A 124.2(12) . . ?
C2A C3A C4A 119.9(15) . . ?
C5A C4A C3A 118.4(15) . . ?
C6A C5A C4A 123.1(13) . . ?
C1A C6A C5A 120.2(14) . . ?
O1A C7A N2A 125.3(11) . . ?
O1A C7A C2A 116.3(12) . . ?
N2A C7A C2A 118.4(13) . . ?
O2A C8A N3A 124.0(11) . . ?
O2A C8A C91A 117.9(13) . . ?
N3A C8A C91A 118.1(13) . . ?
C8A C91A C13A 110.2(12) . . ?
C8A C91A C10A 109.8(12) . . ?
C13A C91A C10A 102.4(13) . . ?
C11A C10A C91A 106.6(14) . . ?
C12A C11A C10A 102.1(15) . . ?
C13A C12A C11A 104.6(16) . . ?
C12A C13A C91A 109.7(15) . . ?
C22A C21A C20A 122(2) . . ?
C21A C22A C23A 91(2) . . ?
O1A In2 O3B 82.3(4) . . ?
O1A In2 O1B 179.8(4) . . ?
O3B In2 O1B 97.4(4) . . ?
O1A In2 O4B 94.5(4) . . ?
O3B In2 O4B 84.5(5) . . ?
O1B In2 O4B 85.5(4) . . ?
O1A In2 N3A 75.5(4) . . ?
O3B In2 N3A 157.1(4) . . ?
O1B In2 N3A 104.7(4) . . ?
O4B In2 N3A 91.6(4) . . ?
O1A In2 N3B 106.0(4) . . ?
O3B In2 N3B 94.9(4) . . ?
O1B In2 N3B 74.0(4) . . ?
O4B In2 N3B 159.3(4) . . ?
N3A In2 N3B 96.6(4) . . ?
C7B O1B In2 112.8(8) . . ?
C8B O2B In3 116.6(8) . . ?
C1B N1B In3 112.5(7) . . ?
C7B N2B N3B 115.6(10) . . ?
C7B N2B In3 131.9(9) . . ?
N3B N2B In3 112.5(7) . . ?
C8B N3B N2B 114.2(10) . . ?
C8B N3B In2 134.2(8) . . ?
N2B N3B In2 111.3(7) . . ?
C6B C1B C2B 120.0(12) . . ?
C6B C1B N1B 117.5(11) . . ?
C2B C1B N1B 122.4(10) . . ?
C3B C2B C1B 117.2(11) . . ?
C3B C2B C7B 121.3(11) . . ?
C1B C2B C7B 121.5(11) . . ?
C4B C3B C2B 123.4(13) . . ?
C3B C4B C5B 120.1(14) . . ?
C4B C5B C6B 120.0(13) . . ?
C1B C6B C5B 118.9(12) . . ?
N2B C7B O1B 125.7(12) . . ?
N2B C7B C2B 120.2(12) . . ?
O1B C7B C2B 113.7(11) . . ?
O2B C8B N3B 123.5(11) . . ?
O2B C8B C91B 116.3(11) . . ?
N3B C8B C91B 120.1(10) . . ?
C13B C91B C10B 107(2) . . ?
C13B C91B C8B 111.9(19) . . ?
C10B C91B C8B 117(3) . . ?
C11B C10B C91B 106(2) . . ?
C10B C11B C12B 96(3) . . ?
C13B C12B C11B 107(2) . . ?
C91B C13B C12B 100.5(18) . . ?
C22B C21B C20B 101(2) . . ?
C23B C22B C21B 105(2) . . ?
O2B In3 O2C 116.8(3) . . ?
O2B In3 N2C 93.9(4) . . ?
O2C In3 N2C 72.6(3) . . ?
O2B In3 N2B 73.0(3) . . ?
O2C In3 N2B 92.6(4) . . ?
N2C In3 N2B 153.6(3) . . ?
O2B In3 N1B 141.3(4) . . ?
O2C In3 N1B 90.2(3) . . ?
N2C In3 N1B 121.6(4) . . ?
N2B In3 N1B 79.0(3) . . ?
O2B In3 N1C 89.4(3) . . ?
O2C In3 N1C 141.1(3) . . ?
N2C In3 N1C 77.7(3) . . ?
N2B In3 N1C 123.8(4) . . ?
N1B In3 N1C 84.5(3) . . ?
C7C O1C In4 115.3(7) . . ?
C8C O2C In3 114.4(7) . . ?
C1C N1C In3 111.3(7) . . ?
C7C N2C N3C 115.6(10) . . ?
C7C N2C In3 130.2(8) . . ?
N3C N2C In3 113.9(6) . . ?
C8C N3C N2C 111.1(10) . . ?
C8C N3C In4 137.2(9) . . ?
N2C N3C In4 111.5(6) . . ?
N1C C1C C2C 122.6(12) . . ?
N1C C1C C6C 117.3(12) . . ?
C2C C1C C6C 120.0(11) . . ?
C3C C2C C1C 117.5(11) . . ?
C3C C2C C7C 119.7(11) . . ?
C1C C2C C7C 122.7(11) . . ?
C4C C3C C2C 123.2(11) . . ?
C5C C4C C3C 120.3(12) . . ?
C4C C5C C6C 121.0(13) . . ?
C1C C6C C5C 117.6(12) . . ?
O1C C7C N2C 122.2(11) . . ?
O1C C7C C2C 118.2(10) . . ?
N2C C7C C2C 119.4(11) . . ?
O2C C8C N3C 127.1(12) . . ?
O2C C8C C9C 117.2(10) . . ?
N3C C8C C9C 115.5(11) . . ?
C13C C9C C8C 109.4(9) . . ?
C13C C9C C10C 104.8(8) . . ?
C8C C9C C10C 111.8(10) . . ?
C11C C10C C9C 105.7(9) . . ?
C10C C11C C12C 101.1(10) . . ?
C11C C12C C13C 104.5(10) . . ?
C9C C13C C12C 106.8(9) . . ?
O1C In4 O1D 178.4(3) . . ?
O1C In4 O4D 93.9(3) . . ?
O1D In4 O4D 87.7(3) . . ?
O1C In4 O3D 83.0(3) . . ?
O1D In4 O3D 97.2(3) . . ?
O4D In4 O3D 86.5(3) . . ?
O1C In4 N3C 74.9(3) . . ?
O1D In4 N3C 105.1(3) . . ?
O4D In4 N3C 84.2(3) . . ?
O3D In4 N3C 155.3(3) . . ?
O1C In4 N3D 102.4(3) . . ?
O1D In4 N3D 76.0(3) . . ?
O4D In4 N3D 163.6(4) . . ?
O3D In4 N3D 94.7(3) . . ?
N3C In4 N3D 100.7(3) . . ?
C7D O1D In4 112.9(7) . . ?
C8D O2D In5 116.6(8) . . ?
C14D O3D In4 131.0(14) . . ?
C15D O4D In4 132.1(9) . . ?
C1D N1D In5 115.9(8) . . ?
C7D N2D N3D 115.6(10) . . ?
C7D N2D In5 130.5(9) . . ?
N3D N2D In5 113.8(6) . . ?
C8D N3D N2D 113.0(10) . . ?
C8D N3D In4 135.6(9) . . ?
N2D N3D In4 109.9(6) . . ?
N1D C1D C6D 119.5(12) . . ?
N1D C1D C2D 120.7(12) . . ?
C6D C1D C2D 119.7(12) . . ?
C1D C2D C3D 118.3(13) . . ?
C1D C2D C7D 127.0(12) . . ?
C3D C2D C7D 114.6(11) . . ?
C4D C3D C2D 120.8(12) . . ?
C3D C4D C5D 120.5(12) . . ?
C4D C5D C6D 119.6(13) . . ?
C1D C6D C5D 121.1(13) . . ?
N2D C7D O1D 124.8(12) . . ?
N2D C7D C2D 117.1(11) . . ?
O1D C7D C2D 117.9(10) . . ?
N3D C8D O2D 123.5(12) . . ?
N3D C8D C9D 120.0(11) . . ?
O2D C8D C9D 116.4(10) . . ?
C8D C9D C10D 113.1(9) . . ?
C8D C9D C13D 110.3(10) . . ?
C10D C9D C13D 104.2(9) . . ?
C11D C10D C9D 107.0(9) . . ?
C12D C11D C10D 103.4(10) . . ?
C11D C12D C13D 104.1(10) . . ?
C12D C13D C9D 107.7(9) . . ?
O2E In5 O2D 115.1(3) . . ?
O2E In5 N2D 89.6(4) . . ?
O2D In5 N2D 72.9(4) . . ?
O2E In5 N2E 71.1(4) . . ?
O2D In5 N2E 87.3(4) . . ?
N2D In5 N2E 143.5(4) . . ?
O2E In5 N1D 91.3(4) . . ?
O2D In5 N1D 140.8(4) . . ?
N2D In5 N1D 79.2(4) . . ?
N2E In5 N1D 130.1(4) . . ?
O2E In5 N1E 137.8(4) . . ?
O2D In5 N1E 91.1(4) . . ?
N2D In5 N1E 131.0(4) . . ?
N2E In5 N1E 78.2(4) . . ?
N1D In5 N1E 86.8(4) . . ?
C7E O1E In6 115.0(8) . . ?
C8E O2E In5 118.1(8) . . ?
C1E N1E In5 111.1(8) . . ?
C7E N2E N3E 113.2(11) . . ?
C7E N2E In5 130.1(10) . . ?
N3E N2E In5 115.4(7) . . ?
C8E N3E N2E 109.8(9) . . ?
C8E N3E In6 138.9(8) . . ?
N2E N3E In6 111.2(7) . . ?
C2E C1E N1E 121.2(12) . . ?
C2E C1E C6E 118.9(12) . . ?
N1E C1E C6E 119.8(11) . . ?
C1E C2E C3E 119.9(12) . . ?
C1E C2E C7E 123.3(11) . . ?
C3E C2E C7E 116.5(12) . . ?
C4E C3E C2E 120.7(12) . . ?
C3E C4E C5E 119.4(12) . . ?
C6E C5E C4E 121.0(13) . . ?
C5E C6E C1E 119.9(13) . . ?
O1E C7E N2E 124.6(13) . . ?
O1E C7E C2E 119.9(12) . . ?
N2E C7E C2E 115.3(13) . . ?
O2E C8E N3E 122.6(12) . . ?
O2E C8E C9E 118.5(12) . . ?
N3E C8E C9E 118.8(11) . . ?
C8E C9E C13E 110.1(12) . . ?
C8E C9E C10E 114.2(11) . . ?
C13E C9E C10E 105.3(12) . . ?
C9E C10E C11E 98.6(12) . . ?
C12E C11E C10E 106.5(12) . . ?
C13E C12E C11E 97.3(13) . . ?
C12E C13E C9E 112.1(14) . . ?
O1E In6 O1F 170.5(3) . . ?
O1E In6 O4F 93.0(4) . . ?
O1F In6 O4F 91.3(4) . . ?
O1E In6 N3F 102.2(4) . . ?
O1F In6 N3F 74.0(4) . . ?
O4F In6 N3F 164.6(4) . . ?
O1E In6 N3E 75.3(3) . . ?
O1F In6 N3E 96.8(4) . . ?
O4F In6 N3E 83.9(4) . . ?
N3F In6 N3E 102.1(4) . . ?
O1E In6 O1N 70.8(4) . . ?
O1F In6 O1N 118.0(4) . . ?
O4F In6 O1N 84.8(5) . . ?
N3F In6 O1N 97.9(4) . . ?
N3E In6 O1N 143.6(4) . . ?
O1E In6 O2N 120.0(4) . . ?
O1F In6 O2N 69.2(4) . . ?
O4F In6 O2N 78.3(4) . . ?
N3F In6 O2N 91.9(4) . . ?
N3E In6 O2N 156.8(4) . . ?
O1N In6 O2N 49.5(4) . . ?
C7F O1F In6 114.7(8) . . ?
C8F O2F In1 115.3(8) . . ?
C15F O4F In6 126.4(10) . . ?
C1F N1F In1 117.2(8) . . ?
C7F N2F N3F 117.5(11) . . ?
C7F N2F In1 129.1(9) . . ?
N3F N2F In1 113.2(7) . . ?
C8F N3F N2F 111.4(11) . . ?
C8F N3F In6 138.3(9) . . ?
N2F N3F In6 110.3(7) . . ?
C6F C1F C2F 121.2(13) . . ?
C6F C1F N1F 123.1(14) . . ?
C2F C1F N1F 115.7(12) . . ?
C1F C2F C3F 116.6(12) . . ?
C1F C2F C7F 126.9(12) . . ?
C3F C2F C7F 116.4(13) . . ?
C4F C3F C2F 120.1(14) . . ?
C5F C4F C3F 118.9(15) . . ?
C4F C5F C6F 121.7(14) . . ?
C1F C6F C5F 121.2(15) . . ?
N2F C7F O1F 122.7(13) . . ?
N2F C7F C2F 121.0(13) . . ?
O1F C7F C2F 116.2(13) . . ?
O2F C8F N3F 126.2(12) . . ?
O2F C8F C9F 119.2(12) . . ?
N3F C8F C9F 114.5(13) . . ?
C13F C9F C10F 101.9(11) . . ?
C13F C9F C8F 112.4(11) . . ?
C10F C9F C8F 114.3(12) . . ?
C11F C10F C9F 110.4(12) . . ?
C10F C11F C12F 104.7(12) . . ?
C13F C12F C11F 105.8(12) . . ?
C12F C13F C9F 108.0(11) . . ?
O2N N1N O3N 116.0(15) . . ?
O2N N1N O1N 114.7(15) . . ?
O3N N1N O1N 129.3(14) . . ?
N1N O1N In6 102.2(10) . . ?
N1N O2N In6 93.3(10) . . ?
O6N N2N O5N 122.5(12) . . ?
O6N N2N O4N 116.6(12) . . ?
O5N N2N O4N 120.8(11) . . ?
O8N N3N O9N 123.2(11) . . ?
O8N N3N O7N 120.1(11) . . ?
O9N N3N O7N 116.7(10) . . ?
O12N N41N O11N 118.3(18) . . ?
O12N N41N O10N 124.8(19) . . ?
O11N N41N O10N 116.5(15) . . ?
O11N N42N O10N 125(2) . . ?
O11N N42N O22N 119.3(18) . . ?
O10N N42N O22N 115(2) . . ?
N41N O10N N42N 12.8(15) . . ?
N42N O11N N41N 12.5(16) . . ?
O14N N5N O13N 122(2) . . ?
O14N N5N O15N 116(2) . . ?
O13N N5N O15N 122(2) . . ?
O18N N6N O16N 114(2) . . ?
O18N N6N O17N 120(2) . . ?
O16N N6N O17N 126(2) . . ?
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 O2A 2.139(8) . ?
In1 O2F 2.152(8) . ?
In1 N1F 2.214(10) . ?
In1 N1A 2.245(11) . ?
In1 N2F 2.251(10) . ?
In1 N2A 2.288(10) . ?
O1A C7A 1.296(16) . ?
O1A In2 2.146(8) . ?
O2A C8A 1.298(16) . ?
N1A C1A 1.425(16) . ?
N2A C7A 1.309(16) . ?
N2A N3A 1.403(14) . ?
N3A C8A 1.307(16) . ?
N3A In2 2.208(11) . ?
C1A C6A 1.347(18) . ?
C1A C2A 1.462(19) . ?
C2A C3A 1.391(19) . ?
C2A C7A 1.495(17) . ?
C3A C4A 1.401(19) . ?
C4A C5A 1.39(2) . ?
C5A C6A 1.352(19) . ?
C8A C91A 1.494(18) . ?
C91A C13A 1.585(14) . ?
C91A C10A 1.596(14) . ?
C10A C11A 1.590(16) . ?
C11A C12A 1.570(16) . ?
C12A C13A 1.567(16) . ?
C20A C21A 1.591(17) . ?
C21A C22A 1.583(18) . ?
C22A C23A 1.595(18) . ?
In2 O3B 2.158(10) . ?
In2 O1B 2.162(8) . ?
In2 O4B 2.169(11) . ?
In2 N3B 2.215(10) . ?
O1B C7B 1.294(14) . ?
O2B C8B 1.264(13) . ?
O2B In3 2.131(9) . ?
N1B C1B 1.479(15) . ?
N1B In3 2.219(10) . ?
N2B C7B 1.260(15) . ?
N2B N3B 1.413(13) . ?
N2B In3 2.219(10) . ?
N3B C8B 1.300(15) . ?
C1B C6B 1.405(17) . ?
C1B C2B 1.418(17) . ?
C2B C3B 1.376(17) . ?
C2B C7B 1.485(18) . ?
C3B C4B 1.353(18) . ?
C4B C5B 1.365(19) . ?
C5B C6B 1.41(2) . ?
C8B C91B 1.526(17) . ?
C91B C13B 1.509(16) . ?
C91B C10B 1.520(16) . ?
C10B C11B 1.507(17) . ?
C11B C12B 1.519(16) . ?
C12B C13B 1.517(16) . ?
C20B C21B 1.509(16) . ?
C21B C22B 1.507(16) . ?
C22B C23B 1.494(16) . ?
In3 O2C 2.144(8) . ?
In3 N2C 2.210(9) . ?
In3 N1C 2.300(9) . ?
O1C C7C 1.307(14) . ?
O1C In4 2.115(9) . ?
O2C C8C 1.244(14) . ?
N1C C1C 1.394(15) . ?
N2C C7C 1.322(14) . ?
N2C N3C 1.408(13) . ?
N3C C8C 1.300(14) . ?
N3C In4 2.212(10) . ?
C1C C2C 1.399(17) . ?
C1C C6C 1.425(18) . ?
C2C C3C 1.386(16) . ?
C2C C7C 1.446(16) . ?
C3C C4C 1.359(17) . ?
C4C C5C 1.330(17) . ?
C5C C6C 1.434(18) . ?
C8C C9C 1.530(17) . ?
C9C C13C 1.528(12) . ?
C9C C10C 1.544(12) . ?
C10C C11C 1.530(12) . ?
C11C C12C 1.537(14) . ?
C12C C13C 1.543(13) . ?
In4 O1D 2.122(8) . ?
In4 O4D 2.179(9) . ?
In4 O3D 2.183(8) . ?
In4 N3D 2.222(10) . ?
O1D C7D 1.324(14) . ?
O2D C8D 1.292(14) . ?
O2D In5 2.128(8) . ?
O3D C14D 1.549(18) . ?
O4D C15D 1.47(2) . ?
N1D C1D 1.380(15) . ?
N1D In5 2.235(9) . ?
N2D C7D 1.294(14) . ?
N2D N3D 1.430(14) . ?
N2D In5 2.205(10) . ?
N3D C8D 1.291(14) . ?
C1D C6D 1.395(18) . ?
C1D C2D 1.400(17) . ?
C2D C3D 1.445(17) . ?
C2D C7D 1.503(18) . ?
C3D C4D 1.372(17) . ?
C4D C5D 1.384(18) . ?
C5D C6D 1.406(18) . ?
C8D C9D 1.501(17) . ?
C9D C10D 1.521(12) . ?
C9D C13D 1.530(12) . ?
C10D C11D 1.511(12) . ?
C11D C12D 1.506(13) . ?
C12D C13D 1.521(13) . ?
In5 O2E 2.125(9) . ?
In5 N2E 2.205(11) . ?
In5 N1E 2.240(10) . ?
O1E C7E 1.308(16) . ?
O1E In6 2.096(9) . ?
O2E C8E 1.248(14) . ?
N1E C1E 1.404(16) . ?
N2E C7E 1.330(17) . ?
N2E N3E 1.429(13) . ?
N3E C8E 1.336(16) . ?
N3E In6 2.237(10) . ?
C1E C2E 1.371(17) . ?
C1E C6E 1.438(18) . ?
C2E C3E 1.437(16) . ?
C2E C7E 1.523(19) . ?
C3E C4E 1.364(18) . ?
C4E C5E 1.406(19) . ?
C5E C6E 1.375(17) . ?
C8E C9E 1.481(19) . ?
C9E C13E 1.517(14) . ?
C9E C10E 1.522(14) . ?
C10E C11E 1.570(14) . ?
C11E C12E 1.533(14) . ?
C12E C13E 1.504(15) . ?
In6 O1F 2.132(9) . ?
In6 O4F 2.162(10) . ?
In6 N3F 2.215(11) . ?
In6 O1N 2.407(10) . ?
In6 O2N 2.600(10) . ?
O1F C7F 1.287(16) . ?
O2F C8F 1.220(16) . ?
O4F C15F 1.483(19) . ?
N1F C1F 1.434(16) . ?
N2F C7F 1.271(16) . ?
N2F N3F 1.397(13) . ?
N3F C8F 1.349(16) . ?
C1F C6F 1.336(18) . ?
C1F C2F 1.419(19) . ?
C2F C3F 1.436(18) . ?
C2F C7F 1.443(19) . ?
C3F C4F 1.421(19) . ?
C4F C5F 1.34(2) . ?
C5F C6F 1.39(2) . ?
C8F C9F 1.540(18) . ?
C9F C13F 1.473(13) . ?
C9F C10F 1.482(13) . ?
C10F C11F 1.477(14) . ?
C11F C12F 1.495(14) . ?
C12F C13F 1.468(13) . ?
N1N O2N 1.238(16) . ?
N1N O3N 1.242(17) . ?
N1N O1N 1.259(17) . ?
N2N O6N 1.232(10) . ?
N2N O5N 1.243(11) . ?
N2N O4N 1.260(11) . ?
N3N O8N 1.225(10) . ?
N3N O9N 1.269(10) . ?
N3N O7N 1.275(10) . ?
N41N O12N 1.225(14) . ?
N41N O11N 1.242(14) . ?
N41N O10N 1.259(13) . ?
N42N O11N 1.13(2) . ?
N42N O10N 1.260(14) . ?
N42N O22N 1.28(3) . ?
N5N O14N 1.207(13) . ?
N5N O13N 1.241(12) . ?
N5N O15N 1.246(13) . ?
N6N O18N 1.205(13) . ?
N6N O16N 1.270(13) . ?
N6N O17N 1.270(13) . ?
O1S C1S 1.413(17) . ?
O2S C2S 1.294(15) . ?
O3S C3S 1.370(17) . ?
O4S C4S 1.470(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A1 O16N 0.92 2.02 2.92(3) 166.6 8_444
N1A H1A2 O4S 0.92 2.15 2.973(15) 147.7 1_455
N1B H1B1 O5N 0.92 2.41 3.100(14) 132.3 2_655
N1B H1B2 O12N 0.92 2.00 2.91(3) 175.2 .
N1B H1B2 O22N 0.92 2.18 3.00(2) 148.0 .
N1C H1C1 O22N 0.92 2.17 2.99(2) 147.9 .
N1C H1C2 O4N 0.92 2.15 3.062(15) 171.2 2_655
N1C H1C2 O5N 0.92 2.38 3.066(13) 131.6 2_655
N1D H1D1 O2N 0.92 2.08 2.988(17) 170.6 3
N1D H1D2 O13N 0.92 2.24 3.145(16) 169.0 .
N1E H1E1 O14N 0.92 2.37 3.11(2) 136.4 .
N1E H1E2 O9N 0.92 2.17 3.033(14) 154.9 .
N1F H1F1 O7N 0.92 1.97 2.867(14) 165.9 3_455
N1F H1F2 O2S 0.92 2.44 3.215(15) 141.6 3_455
N1F H1F2 O18N 0.92 2.45 3.093(19) 127.1 8_444
O1S H1S O6N 0.84 1.91 2.689(15) 153.3 .
O2S H2S N1F 0.84 2.59 3.215(15) 131.7 3
O3S H3S O6N 0.84 1.87 2.704(17) 173.4 2_665
O4S H4S O2S 0.84 2.05 2.854(17) 161.0 3
