#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:47:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349351.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_4349351
loop_
_publ_author_name
'Bellas, Michael K.'
'Mihaly, Joseph J.'
'Zeller, Matthias'
'Genna, Douglas T.'
_publ_section_title
;
 Anion-Cation Mediated Structural Rearrangement of an In-derived
 Three-Dimensional Interpenetrated Metal-Organic Framework.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              950
_journal_page_last               955
_journal_paper_doi               10.1021/acs.inorgchem.6b02584
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'4(C12 H4 In O8 S2), 4(C12 H12 N), 3.13(C3 H7 N O1)'
_chemical_formula_sum            'C105.38 H85.9 In4 N7.13 O35.13 S8'
_chemical_formula_weight         2729.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   13.9174(10)
_cell_length_b                   15.0132(11)
_cell_length_c                   16.1501(12)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1678
_cell_measurement_theta_min      2.7925
_cell_volume                     3045.9(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_collection       'Apex2 v2014.11 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50351
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.887
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.746133
_exptl_absorpt_correction_T_min  0.492791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.11 (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1373.1
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         17501
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²+6.6948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16140
_reflns_number_total             17501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02584_si_002.cif
_cod_data_source_block           Quest15mz104_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C105.38 H85.90 In4 N7.13 O35.13 S8'
_cod_database_code               4349351
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0918(4) 0.4878(4) 0.1910(4) 0.0155(11) Uani 1 1 d . . . . .
C2 C 0.1441(5) 0.4162(4) 0.1639(4) 0.0223(12) Uani 1 1 d . . . . .
C3 C 0.1230(5) 0.3879(5) 0.0767(4) 0.0291(13) Uani 1 1 d . . . . .
H3 H 0.0695 0.4130 0.0225 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1902(6) 0.3169(5) 0.0773(5) 0.0317(16) Uani 1 1 d . . . . .
H4 H 0.1873 0.2889 0.0236 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2604(5) 0.2931(4) 0.1650(4) 0.0218(13) Uani 1 1 d . . . . .
C6 C 0.3448(5) 0.2251(4) 0.1935(5) 0.0195(12) Uani 1 1 d . . . . .
C7 C 0.0799(14) 0.7283(11) 0.0158(9) 0.028(3) Uani 0.246(3) 1 d DG U P A -1
H7 H 0.1029 0.7222 0.0800 0.034 Uiso 0.246(3) 1 calc R U P A -1
C8 C 0.0147(16) 0.7991(11) -0.0309(14) 0.035(4) Uani 0.246(3) 1 d DG U P A -1
H8 H -0.0069 0.8414 0.0015 0.042 Uiso 0.246(3) 1 calc R U P A -1
C9 C -0.0189(14) 0.8080(11) -0.1249(14) 0.035(4) Uani 0.246(3) 1 d DG U P A -1
H9 H -0.0634 0.8564 -0.1568 0.042 Uiso 0.246(3) 1 calc R U P A -1
C10 C 0.0128(15) 0.7462(13) -0.1723(9) 0.033(4) Uani 0.246(3) 1 d DG U P A -1
H10 H -0.0102 0.7523 -0.2366 0.039 Uiso 0.246(3) 1 calc R U P A -1
C11 C 0.0780(13) 0.6754(10) -0.1257(10) 0.029(3) Uani 0.246(3) 1 d DG U P A -1
H11 H 0.0996 0.6331 -0.1580 0.035 Uiso 0.246(3) 1 calc R U P A -1
N1 N 0.1116(10) 0.6665(8) -0.0316(10) 0.028(2) Uani 0.246(3) 1 d DG U P A -1
C13 C 0.1813(13) 0.5905(13) 0.0181(15) 0.029(2) Uani 0.246(3) 1 d D U P A -1
H13A H 0.1822 0.5454 -0.0263 0.035 Uiso 0.246(3) 1 calc R U P A -1
H13B H 0.1539 0.5620 0.0589 0.035 Uiso 0.246(3) 1 calc R U P A -1
C14 C 0.2918(10) 0.6256(8) 0.0736(11) 0.0312(19) Uani 0.246(3) 1 d DG U P A -1
C15 C 0.3580(14) 0.6487(12) 0.0326(11) 0.038(4) Uani 0.246(3) 1 d DG U P A -1
H15 H 0.3337 0.6425 -0.0318 0.046 Uiso 0.246(3) 1 calc R U P A -1
C16 C 0.4597(14) 0.6810(14) 0.0859(14) 0.040(4) Uani 0.246(3) 1 d DG U P A -1
H16 H 0.5050 0.6968 0.0579 0.048 Uiso 0.246(3) 1 calc R U P A -1
C17 C 0.4953(11) 0.6902(13) 0.1801(14) 0.039(4) Uani 0.246(3) 1 d DG U P A -1
H17 H 0.5648 0.7123 0.2165 0.047 Uiso 0.246(3) 1 calc R U P A -1
C18 C 0.4291(14) 0.6671(14) 0.2211(11) 0.037(3) Uani 0.246(3) 1 d DG U P A -1
H18 H 0.4534 0.6734 0.2855 0.045 Uiso 0.246(3) 1 calc R U P A -1
C19 C 0.3273(13) 0.6348(12) 0.1678(12) 0.032(2) Uani 0.246(3) 1 d DG U P A -1
H19 H 0.2821 0.6190 0.1958 0.039 Uiso 0.246(3) 1 calc R U P A -1
C7B C 0.2305(12) 0.5355(11) -0.0164(9) 0.028(2) Uani 0.254(3) 1 d DG U P B -2
H7B H 0.2111 0.5095 -0.0750 0.033 Uiso 0.254(3) 1 calc R U P B -2
C8B C 0.1697(12) 0.6042(12) -0.0058(11) 0.029(2) Uani 0.254(3) 1 d DG U P B -2
H8B H 0.1088 0.6251 -0.0573 0.035 Uiso 0.254(3) 1 calc R U P B -2
C9B C 0.1981(14) 0.6421(10) 0.0800(14) 0.030(2) Uani 0.254(3) 1 d DG U P B -2
H9B H 0.1565 0.6891 0.0872 0.035 Uiso 0.254(3) 1 calc R U P B -2
C10B C 0.2872(17) 0.6114(13) 0.1553(11) 0.031(2) Uani 0.254(3) 1 d DG U P B -2
H10B H 0.3066 0.6374 0.2140 0.038 Uiso 0.254(3) 1 calc R U P B -2
C11B C 0.3480(13) 0.5427(13) 0.1448(10) 0.031(2) Uani 0.254(3) 1 d DG U P B -2
H11B H 0.4089 0.5217 0.1963 0.037 Uiso 0.254(3) 1 calc R U P B -2
N1B N 0.3196(11) 0.5047(8) 0.0590(11) 0.030(2) Uani 0.254(3) 1 d DG U P B -2
C13B C 0.3818(16) 0.4310(13) 0.0428(16) 0.032(3) Uani 0.254(3) 1 d D U P B -2
H13C H 0.3318 0.3872 0.0000 0.038 Uiso 0.254(3) 1 calc R U P B -2
H13D H 0.4240 0.4002 0.1015 0.038 Uiso 0.254(3) 1 calc R U P B -2
C14B C 0.4559(12) 0.4643(7) 0.0032(12) 0.034(3) Uani 0.254(3) 1 d DG U P B -2
C15B C 0.4201(11) 0.4800(12) -0.0902(11) 0.036(3) Uani 0.254(3) 1 d DG U P B -2
H15B H 0.3476 0.4699 -0.1308 0.043 Uiso 0.254(3) 1 calc R U P B -2
C16B C 0.4904(15) 0.5106(14) -0.1242(11) 0.039(4) Uani 0.254(3) 1 d DG U P B -2
H16B H 0.4659 0.5213 -0.1880 0.047 Uiso 0.254(3) 1 calc R U P B -2
C17B C 0.5966(13) 0.5254(12) -0.0648(14) 0.041(4) Uani 0.254(3) 1 d DG U P B -2
H17B H 0.6446 0.5463 -0.0880 0.050 Uiso 0.254(3) 1 calc R U P B -2
C18B C 0.6324(11) 0.5097(14) 0.0286(13) 0.043(4) Uani 0.254(3) 1 d DG U P B -2
H18B H 0.7050 0.5198 0.0692 0.052 Uiso 0.254(3) 1 calc R U P B -2
C19B C 0.5621(14) 0.4791(12) 0.0626(10) 0.039(4) Uani 0.254(3) 1 d DG U P B -2
H19B H 0.5866 0.4683 0.1264 0.047 Uiso 0.254(3) 1 calc R U P B -2
O5 O 0.478(2) 0.3183(19) -0.1459(17) 0.036(5) Uani 0.246(10) 1 d D U P C -3
C20 C 0.498(2) 0.3184(17) -0.0647(18) 0.029(4) Uani 0.246(10) 1 d D U P C -3
H20 H 0.5491 0.2778 -0.0246 0.035 Uiso 0.246(10) 1 calc R U P C -3
N2 N 0.4467(18) 0.3778(15) -0.0292(15) 0.033(3) Uani 0.246(10) 1 d D U P C -3
C21 C 0.366(2) 0.4342(18) -0.0900(19) 0.038(5) Uani 0.246(10) 1 d D U P C -3
H21A H 0.3800 0.4957 -0.0679 0.057 Uiso 0.246(10) 1 calc R U P C -3
H21B H 0.2967 0.4153 -0.0931 0.057 Uiso 0.246(10) 1 calc R U P C -3
H21C H 0.3637 0.4305 -0.1513 0.057 Uiso 0.246(10) 1 calc R U P C -3
C22 C 0.467(2) 0.377(2) 0.0648(18) 0.035(4) Uani 0.246(10) 1 d D U P C -3
H22A H 0.4064 0.3509 0.0713 0.052 Uiso 0.246(10) 1 calc R U P C -3
H22B H 0.4786 0.4381 0.0884 0.052 Uiso 0.246(10) 1 calc R U P C -3
H22C H 0.5311 0.3414 0.0995 0.052 Uiso 0.246(10) 1 calc R U P C -3
O6 O 0.429(3) 0.408(2) 0.099(3) 0.038(4) Uani 0.145(8) 1 d D U P D -4
C23 C 0.363(3) 0.473(2) 0.084(3) 0.032(3) Uani 0.145(8) 1 d D U P D -4
H23 H 0.3173 0.4870 0.0217 0.038 Uiso 0.145(8) 1 calc R U P D -4
N3 N 0.355(3) 0.524(2) 0.152(2) 0.032(2) Uani 0.145(8) 1 d D U P D -4
C24 C 0.426(3) 0.504(3) 0.244(2) 0.037(6) Uani 0.145(8) 1 d D U P D -4
H24A H 0.4896 0.4755 0.2450 0.045 Uiso 0.145(8) 1 calc R U P D -4
H24B H 0.3908 0.4639 0.2699 0.045 Uiso 0.145(8) 1 calc R U P D -4
H24C H 0.4456 0.5593 0.2794 0.045 Uiso 0.145(8) 1 calc R U P D -4
C25 C 0.284(3) 0.596(3) 0.135(3) 0.028(3) Uani 0.145(8) 1 d D U P D -4
H25A H 0.2139 0.5790 0.0875 0.033 Uiso 0.145(8) 1 calc R U P D -4
H25B H 0.3109 0.6472 0.1133 0.033 Uiso 0.145(8) 1 calc R U P D -4
H25C H 0.2785 0.6119 0.1913 0.033 Uiso 0.145(8) 1 calc R U P D -4
O1 O 0.1215(3) 0.5020(3) 0.2756(3) 0.0193(9) Uani 1 1 d . . . . .
O2 O 0.0187(3) 0.5334(3) 0.1312(3) 0.0169(9) Uani 1 1 d . . . . .
O3 O 0.4014(4) 0.2119(3) 0.2784(3) 0.0211(9) Uani 1 1 d . . . . .
O4 O 0.3605(4) 0.1814(3) 0.1345(4) 0.0239(11) Uani 1 1 d . . . . .
S1 S 0.2445(3) 0.35604(8) 0.24712(11) 0.0204(3) Uani 1 1 d . . . . .
In1 In 0.0000 0.60869(4) 0.2500 0.01323(13) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
O2 C1 O1 121.1(5) . .
O2 C1 C2 120.6(5) . .
O1 C1 C2 118.2(5) . .
O2 C1 In1 62.9(3) . .
O1 C1 In1 58.3(3) . .
C2 C1 In1 175.8(4) . .
C3 C2 C1 128.1(6) . .
C3 C2 S1 112.4(4) . .
C1 C2 S1 119.5(5) . .
C2 C3 C4 112.1(6) . .
C2 C3 H3 124.0 . .
C4 C3 H3 124.0 . .
C5 C4 C3 112.1(6) . .
C5 C4 H4 124.0 . .
C3 C4 H4 124.0 . .
C4 C5 C6 128.1(6) . .
C4 C5 S1 112.5(4) . .
C6 C5 S1 119.4(5) . .
O4 C6 O3 120.7(5) . .
O4 C6 C5 120.2(6) . .
O3 C6 C5 119.1(6) . .
O4 C6 In1 61.7(3) . 3_545
O3 C6 In1 58.9(3) . 3_545
C5 C6 In1 177.5(5) . 3_545
C8 C7 N1 120.0 . .
C8 C7 H7 120.0 . .
N1 C7 H7 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 N1 120.0 . .
C10 C11 H11 120.0 . .
N1 C11 H11 120.0 . .
C11 N1 C7 120.0 . .
C11 N1 C13 119.8(11) . .
C7 N1 C13 120.2(11) . .
N1 C13 C14 108.3(8) . .
N1 C13 H13A 110.0 . .
C14 C13 H13A 110.0 . .
N1 C13 H13B 110.0 . .
C14 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
C15 C14 C19 120.0 . .
C15 C14 C13 121.4(11) . .
C19 C14 C13 118.6(11) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C8B C7B N1B 120.0 . .
C8B C7B H7B 120.0 . .
N1B C7B H7B 120.0 . .
C7B C8B C9B 120.0 . .
C7B C8B H8B 120.0 . .
C9B C8B H8B 120.0 . .
C8B C9B C10B 120.0 . .
C8B C9B H9B 120.0 . .
C10B C9B H9B 120.0 . .
C9B C10B C11B 120.0 . .
C9B C10B H10B 120.0 . .
C11B C10B H10B 120.0 . .
N1B C11B C10B 120.0 . .
N1B C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C11B N1B C7B 120.0 . .
C11B N1B C13B 122.8(11) . .
C7B N1B C13B 117.2(11) . .
N1B C13B C14B 112.4(8) . .
N1B C13B H13C 109.1 . .
C14B C13B H13C 109.1 . .
N1B C13B H13D 109.1 . .
C14B C13B H13D 109.1 . .
H13C C13B H13D 107.9 . .
C15B C14B C19B 120.0 . .
C15B C14B C13B 121.5(11) . .
C19B C14B C13B 118.5(11) . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C15B C16B C17B 120.0 . .
C15B C16B H16B 120.0 . .
C17B C16B H16B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C18B C19B C14B 120.0 . .
C18B C19B H19B 120.0 . .
C14B C19B H19B 120.0 . .
O5 C20 N2 121(2) . .
O5 C20 H20 119.5 . .
N2 C20 H20 119.5 . .
C20 N2 C21 119.2(19) . .
C20 N2 C22 121.7(19) . .
C21 N2 C22 118.8(19) . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2 C22 H22A 109.5 . .
N2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 N3 124(3) . .
O6 C23 H23 117.8 . .
N3 C23 H23 117.8 . .
C23 N3 C25 124(2) . .
C23 N3 C24 117(2) . .
C25 N3 C24 119(2) . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C1 O1 In1 93.0(3) . .
C1 O2 In1 88.4(4) . .
C6 O3 In1 92.1(3) . 3_545
C6 O4 In1 89.7(4) . 3_545
C5 S1 C2 91.0(3) . .
O1 In1 O1 88.4(2) . 2
O1 In1 O3 92.97(15) . 4
O1 In1 O3 159.67(13) 2 4
O1 In1 O3 159.67(13) . 3_455
O1 In1 O3 92.97(15) 2 3_455
O3 In1 O3 92.7(2) 4 3_455
O1 In1 O4 83.28(18) . 4
O1 In1 O4 142.64(17) 2 4
O3 In1 O4 57.52(17) 4 4
O3 In1 O4 83.33(19) 3_455 4
O1 In1 O4 142.64(17) . 3_455
O1 In1 O4 83.28(18) 2 3_455
O3 In1 O4 83.34(19) 4 3_455
O3 In1 O4 57.52(17) 3_455 3_455
O4 In1 O4 123.5(3) 4 3_455
O1 In1 O2 57.44(15) . .
O1 In1 O2 81.05(16) 2 .
O3 In1 O2 82.66(16) 4 .
O3 In1 O2 142.77(16) 3_455 .
O4 In1 O2 122.73(14) 4 .
O4 In1 O2 85.25(13) 3_455 .
O1 In1 O2 81.05(16) . 2
O1 In1 O2 57.44(15) 2 2
O3 In1 O2 142.77(16) 4 2
O3 In1 O2 82.66(16) 3_455 2
O4 In1 O2 85.25(13) 4 2
O4 In1 O2 122.73(14) 3_455 2
O2 In1 O2 122.1(2) . 2
O1 In1 C6 88.23(18) . 4
O1 In1 C6 171.07(18) 2 4
O3 In1 C6 28.97(18) 4 4
O3 In1 C6 87.30(17) 3_455 4
O4 In1 C6 28.56(19) 4 4
O4 In1 C6 104.3(2) 3_455 4
O2 In1 C6 104.04(18) . 4
O2 In1 C6 113.81(17) 2 4
O1 In1 C6 171.07(18) . 3_455
O1 In1 C6 88.23(18) 2 3_455
O3 In1 C6 87.30(17) 4 3_455
O3 In1 C6 28.97(18) 3_455 3_455
O4 In1 C6 104.3(2) 4 3_455
O4 In1 C6 28.56(19) 3_455 3_455
O2 In1 C6 113.81(17) . 3_455
O2 In1 C6 104.04(18) 2 3_455
C6 In1 C6 96.2(3) 4 3_455
O1 In1 C1 28.73(16) . .
O1 In1 C1 83.41(16) 2 .
O3 In1 C1 88.12(17) 4 .
O3 In1 C1 171.18(17) 3_455 .
O4 In1 C1 104.42(19) 4 .
O4 In1 C1 113.92(17) 3_455 .
O2 In1 C1 28.72(16) . .
O2 In1 C1 101.96(17) 2 .
C6 In1 C1 97.52(16) 4 .
C6 In1 C1 142.46(17) 3_455 .
O1 In1 C1 83.41(16) . 2
O1 In1 C1 28.73(16) 2 2
O3 In1 C1 171.18(17) 4 2
O3 In1 C1 88.11(17) 3_455 2
O4 In1 C1 113.92(17) 4 2
O4 In1 C1 104.42(19) 3_455 2
O2 In1 C1 101.96(17) . 2
O2 In1 C1 28.72(16) 2 2
C6 In1 C1 142.46(17) 4 2
C6 In1 C1 97.52(16) 3_455 2
C1 In1 C1 92.4(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.261(7) .
C1 O1 1.263(7) .
C1 C2 1.467(8) .
C1 In1 2.623(6) .
C2 C3 1.376(9) .
C2 S1 1.720(6) .
C3 C4 1.416(8) .
C3 H3 0.9500 .
C4 C5 1.376(9) .
C4 H4 0.9500 .
C5 C6 1.473(8) .
C5 S1 1.717(6) .
C6 O4 1.252(8) .
C6 O3 1.269(8) .
C6 In1 2.619(6) 3_545
C7 C8 1.3900 .
C7 N1 1.3900 .
C7 H7 0.9500 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 N1 1.3900 .
C11 H11 0.9500 .
N1 C13 1.488(17) .
C13 C14 1.503(17) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C7B C8B 1.3900 .
C7B N1B 1.3900 .
C7B H7B 0.9500 .
C8B C9B 1.3900 .
C8B H8B 0.9500 .
C9B C10B 1.3900 .
C9B H9B 0.9500 .
C10B C11B 1.3900 .
C10B H10B 0.9500 .
C11B N1B 1.3900 .
C11B H11B 0.9500 .
N1B C13B 1.496(17) .
C13B C14B 1.513(17) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.3900 .
C14B C19B 1.3900 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C17B H17B 0.9500 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B H19B 0.9500 .
O5 C20 1.22(3) .
C20 N2 1.41(2) .
C20 H20 0.9500 .
N2 C21 1.42(3) .
N2 C22 1.42(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O6 C23 1.28(3) .
C23 N3 1.39(3) .
C23 H23 0.9500 .
N3 C25 1.41(3) .
N3 C24 1.41(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O1 In1 2.234(4) .
O2 In1 2.335(5) .
O3 In1 2.245(4) 3_545
O4 In1 2.307(5) 3_545
In1 O1 2.234(4) 2
In1 O3 2.245(4) 4
In1 O3 2.245(4) 3_455
In1 O4 2.307(5) 4
In1 O4 2.307(5) 3_455
In1 O2 2.336(5) 2
In1 C6 2.618(6) 4
In1 C6 2.618(6) 3_455
In1 C1 2.623(6) 2
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_4
O2 C1 C2 C3 -1.2(11) .
O1 C1 C2 C3 178.3(7) .
O2 C1 C2 S1 179.3(5) .
O1 C1 C2 S1 -1.2(8) .
C1 C2 C3 C4 179.8(7) .
S1 C2 C3 C4 -0.7(9) .
C2 C3 C4 C5 0.2(9) .
C3 C4 C5 C6 -177.5(7) .
C3 C4 C5 S1 0.4(9) .
C4 C5 C6 O4 0.9(11) .
S1 C5 C6 O4 -176.9(5) .
C4 C5 C6 O3 -179.3(7) .
S1 C5 C6 O3 2.9(9) .
N1 C7 C8 C9 0.0 .
C7 C8 C9 C10 0.0 .
C8 C9 C10 C11 0.0 .
C9 C10 C11 N1 0.0 .
C10 C11 N1 C7 0.0 .
C10 C11 N1 C13 179.9(5) .
C8 C7 N1 C11 0.0 .
C8 C7 N1 C13 -179.9(5) .
C11 N1 C13 C14 106.8(13) .
C7 N1 C13 C14 -73.3(14) .
N1 C13 C14 C15 -75.7(14) .
N1 C13 C14 C19 104.3(14) .
C19 C14 C15 C16 0.0 .
C13 C14 C15 C16 180.00(17) .
C14 C15 C16 C17 0.0 .
C15 C16 C17 C18 0.0 .
C16 C17 C18 C19 0.0 .
C17 C18 C19 C14 0.0 .
C15 C14 C19 C18 0.0 .
C13 C14 C19 C18 180.00(17) .
N1B C7B C8B C9B 0.0 .
C7B C8B C9B C10B 0.0 .
C8B C9B C10B C11B 0.0 .
C9B C10B C11B N1B 0.0 .
C10B C11B N1B C7B 0.0 .
C10B C11B N1B C13B 179.7(5) .
C8B C7B N1B C11B 0.0 .
C8B C7B N1B C13B -179.7(5) .
C11B N1B C13B C14B -99.4(15) .
C7B N1B C13B C14B 80.2(15) .
N1B C13B C14B C15B -82.8(14) .
N1B C13B C14B C19B 97.2(14) .
C19B C14B C15B C16B 0.0 .
C13B C14B C15B C16B -179.99(17) .
C14B C15B C16B C17B 0.0 .
C15B C16B C17B C18B 0.0 .
C16B C17B C18B C19B 0.0 .
C17B C18B C19B C14B 0.0 .
C15B C14B C19B C18B 0.0 .
C13B C14B C19B C18B 179.99(17) .
O5 C20 N2 C21 4(4) .
O5 C20 N2 C22 178(3) .
O6 C23 N3 C25 178(4) .
O6 C23 N3 C24 2(5) .
O2 C1 O1 In1 2.3(6) .
C2 C1 O1 In1 -177.2(5) .
O1 C1 O2 In1 -2.2(6) .
C2 C1 O2 In1 177.3(5) .
O4 C6 O3 In1 1.5(7) 3_545
C5 C6 O3 In1 -178.3(5) 3_545
O3 C6 O4 In1 -1.5(7) 3_545
C5 C6 O4 In1 178.3(6) 3_545
C4 C5 S1 C2 -0.7(6) .
C6 C5 S1 C2 177.4(5) .
C3 C2 S1 C5 0.8(6) .
C1 C2 S1 C5 -179.6(5) .
