#------------------------------------------------------------------------------
#$Date: 2021-08-31 12:29:54 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564486.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_1564486
loop_
_publ_author_name
Sugiarto,
'Kazakami, Shota'
'Kawamoto, Keisuke'
'Hayashi, Yoshihito'
_publ_section_title
;
 Stabilization of titanium(IV) and indium(III) complexes by coordination
 of [MoO3(1,4,7-triazacyclononane)] metalloligand in aqueous solution
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119691
_journal_paper_doi               10.1016/j.ica.2020.119691
_journal_volume                  509
_journal_year                    2020
_chemical_formula_sum            'C36 H90 Cl6 In2 Mo6 N18 O45'
_chemical_formula_weight         2513.23
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.0410(12)
_cell_length_b                   22.0410(12)
_cell_length_c                   14.5043(8)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.84
_cell_measurement_theta_min      5.55
_cell_volume                     6102.2(6)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15136
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.871
_diffrn_reflns_theta_min         5.549
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    14.509
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_process_details
;
The wR2 (int) value was improved from 
0.0986 to 0.0635 after the absorption corrections by using SADABS program.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       block
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         4406
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1090P)²+109.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4372
_reflns_number_total             4406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-509-119691.cif
_cod_data_source_block           In2
_cod_original_cell_volume        6102.2(7)
_cod_database_code               1564486
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.6667 0.3333 0.43607(9) 0.0253(3) Uani 1 3 d S T P . .
In2 In 0.6667 0.3333 0.78408(10) 0.0312(4) Uani 1 3 d S T P . .
Mo1 Mo 0.73078(5) 0.25877(5) 0.60448(7) 0.0252(3) Uani 1 1 d . . . . .
Mo2 Mo 0.52097(6) 0.23147(5) 0.27874(8) 0.0356(3) Uani 1 1 d . . . . .
O1 O 0.6680(5) 0.2571(5) 0.5298(7) 0.0303(19) Uani 1 1 d . . . . .
O2 O 0.7304(5) 0.3073(5) 0.7032(7) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.8091(5) 0.3071(5) 0.5521(7) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.5913(6) 0.2516(7) 0.3560(8) 0.047(3) Uani 1 1 d . . . . .
OW2 O 0.703(3) 0.360(3) 1.054(4) 0.082(13) Uani 0.3333 1 d . U P . .
O5 O 0.4658(8) 0.2526(7) 0.3347(9) 0.057(3) Uani 1 1 d . . . . .
OW O 0.5539(7) 0.2885(5) 0.1877(9) 0.050(3) Uani 1 1 d . . . . .
O7 O 0.7574(8) 0.3850(8) 0.8717(10) 0.058(3) Uani 1 1 d D . . . .
H1 H 0.775(5) 0.359(5) 0.860(7) 0.00(2) Uiso 1 1 d D . . . .
H2 H 0.756(12) 0.383(11) 0.930(2) 0.06(6) Uiso 1 1 d D . . . .
N11 N 0.7164(7) 0.1640(6) 0.5244(10) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.7167 0.1753 0.4576 0.061 Uiso 1 1 calc R U . . .
N12 N 0.7766(6) 0.2076(7) 0.6913(10) 0.039(3) Uani 1 1 d . . . . .
H12 H 0.8231 0.2465 0.7121 0.058 Uiso 1 1 calc R U . . .
N13 N 0.6379(6) 0.1609(6) 0.6731(10) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.6056 0.1764 0.6983 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7798(10) 0.1577(10) 0.5407(13) 0.050(4) Uani 1 1 d . . . . .
H11A H 0.7732 0.1140 0.5120 0.060 Uiso 1 1 calc R U . . .
H11B H 0.8211 0.1977 0.5117 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7924(11) 0.1566(12) 0.6410(16) 0.060(5) Uani 1 1 d . . . . .
H12A H 0.8419 0.1697 0.6516 0.072 Uiso 1 1 calc R U . . .
H12B H 0.7622 0.1087 0.6654 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7344(10) 0.1782(9) 0.7782(13) 0.051(4) Uani 1 1 d . . . . .
H13A H 0.7396 0.2168 0.8185 0.061 Uiso 1 1 calc R U . . .
H13B H 0.7511 0.1505 0.8124 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6577(9) 0.1317(8) 0.7510(13) 0.051(4) Uani 1 1 d . . . . .
H14A H 0.6495 0.0847 0.7341 0.061 Uiso 1 1 calc R U . . .
H14B H 0.6276 0.1262 0.8046 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5996(9) 0.1098(9) 0.6024(15) 0.053(4) Uani 1 1 d . . . . .
H15A H 0.5733 0.1262 0.5642 0.063 Uiso 1 1 calc R U . . .
H15B H 0.5654 0.0649 0.6315 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6490(9) 0.0986(8) 0.5420(15) 0.055(4) Uani 1 1 d . . . . .
H16A H 0.6588 0.0641 0.5718 0.066 Uiso 1 1 calc R U . . .
H16B H 0.6258 0.0787 0.4823 0.066 Uiso 1 1 calc R U . . .
N21 N 0.4292(7) 0.1562(8) 0.1904(10) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.4104 0.1842 0.1599 0.070 Uiso 1 1 calc R U . . .
N22 N 0.5542(7) 0.1604(7) 0.2053(10) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.6057 0.1897 0.1942 0.068 Uiso 1 1 calc R U . . .
N23 N 0.4680(8) 0.1253(7) 0.3547(11) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.4626 0.1350 0.4206 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4448(12) 0.1210(13) 0.1181(15) 0.068(6) Uani 1 1 d . . . . .
H21A H 0.4280 0.1291 0.0586 0.082 Uiso 1 1 calc R U . . .
H21B H 0.4188 0.0699 0.1302 0.082 Uiso 1 1 calc R U . . .
C22 C 0.5193(11) 0.1444(14) 0.1104(16) 0.068(6) Uani 1 1 d . . . . .
H22A H 0.5424 0.1870 0.0715 0.081 Uiso 1 1 calc R U . . .
H22B H 0.5253 0.1075 0.0800 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5441(15) 0.1003(12) 0.2597(17) 0.071(6) Uani 1 1 d . . . . .
H23A H 0.5082 0.0568 0.2293 0.085 Uiso 1 1 calc R U . . .
H23B H 0.5885 0.0992 0.2603 0.085 Uiso 1 1 calc R U . . .
C24 C 0.5231(15) 0.1006(14) 0.3522(19) 0.076(7) Uani 1 1 d . . . . .
H24A H 0.5644 0.1326 0.3898 0.092 Uiso 1 1 calc R U . . .
H24B H 0.5025 0.0530 0.3787 0.092 Uiso 1 1 calc R U . . .
C25 C 0.4005(11) 0.0728(12) 0.3228(17) 0.074(6) Uani 1 1 d . . . . .
H25A H 0.3679 0.0533 0.3757 0.089 Uiso 1 1 calc R U . . .
H25B H 0.4041 0.0341 0.2936 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3723(9) 0.1044(12) 0.2534(19) 0.071(7) Uani 1 1 d . . . . .
H26A H 0.3352 0.0664 0.2159 0.086 Uiso 1 1 calc R U . . .
H26B H 0.3509 0.1282 0.2868 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3975(5) 0.2998(5) 0.0531(7) 0.116(2) Uani 1 1 d D U . . .
O11 O 0.4095(19) 0.3500(15) 0.1245(19) 0.116(2) Uani 0.57(2) 1 d D U P A 1
O12 O 0.3456(15) 0.2957(18) -0.007(2) 0.116(2) Uani 0.57(2) 1 d D U P A 1
O13 O 0.4597(13) 0.3162(18) 0.010(2) 0.116(2) Uani 0.57(2) 1 d D U P A 1
O14 O 0.3707(18) 0.2330(12) 0.098(2) 0.116(2) Uani 0.57(2) 1 d D U P A 1
O11B O 0.383(2) 0.2304(13) 0.066(3) 0.116(2) Uani 0.43(2) 1 d D U P A 2
O12B O 0.3375(17) 0.308(2) 0.075(3) 0.116(2) Uani 0.43(2) 1 d D U P A 2
O13B O 0.413(2) 0.320(2) -0.0442(16) 0.116(2) Uani 0.43(2) 1 d D U P A 2
O14B O 0.4570(17) 0.3501(19) 0.105(3) 0.116(2) Uani 0.43(2) 1 d D U P A 2
Cl2 Cl 0.91112(19) 0.3561(2) 0.8385(3) 0.0471(8) Uani 1 1 d D U . . .
O21 O 0.9688(8) 0.3826(9) 0.9024(12) 0.0491(14) Uani 0.607(11) 1 d D U P B 1
O22 O 0.9073(8) 0.3006(8) 0.7850(13) 0.0483(12) Uani 0.607(11) 1 d D U P B 1
O23 O 0.8468(7) 0.3293(9) 0.8926(12) 0.0490(13) Uani 0.607(11) 1 d D U P B 1
O24 O 0.9172(9) 0.4121(8) 0.7815(12) 0.0484(13) Uani 0.607(11) 1 d D U P B 1
O21B O 0.8868(12) 0.3934(12) 0.8927(16) 0.0485(12) Uani 0.393(11) 1 d D U P B 2
O22B O 0.9863(8) 0.3840(12) 0.8532(18) 0.0483(14) Uani 0.393(11) 1 d D U P B 2
O23B O 0.9004(12) 0.3630(13) 0.7407(11) 0.0487(14) Uani 0.393(11) 1 d D U P B 2
O24B O 0.8758(11) 0.2820(8) 0.8624(18) 0.0485(13) Uani 0.393(11) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O4 In1 O4 92.1(5) . 2_655
O4 In1 O4 92.1(5) . 3_665
O4 In1 O4 92.1(5) 2_655 3_665
O4 In1 O1 89.6(4) . .
O4 In1 O1 93.2(4) 2_655 .
O4 In1 O1 174.4(4) 3_665 .
O4 In1 O1 174.4(4) . 2_655
O4 In1 O1 89.6(4) 2_655 2_655
O4 In1 O1 93.2(4) 3_665 2_655
O1 In1 O1 85.0(4) . 2_655
O4 In1 O1 93.2(4) . 3_665
O4 In1 O1 174.4(4) 2_655 3_665
O4 In1 O1 89.6(4) 3_665 3_665
O1 In1 O1 85.0(4) . 3_665
O1 In1 O1 85.0(4) 2_655 3_665
O2 In2 O2 92.2(4) 3_665 2_655
O2 In2 O2 92.2(4) 3_665 .
O2 In2 O2 92.2(4) 2_655 .
O2 In2 O7 84.5(5) 3_665 3_665
O2 In2 O7 172.2(5) 2_655 3_665
O2 In2 O7 95.0(5) . 3_665
O2 In2 O7 95.0(5) 3_665 2_655
O2 In2 O7 84.5(5) 2_655 2_655
O2 In2 O7 172.2(5) . 2_655
O7 In2 O7 88.7(6) 3_665 2_655
O2 In2 O7 172.2(5) 3_665 .
O2 In2 O7 95.0(5) 2_655 .
O2 In2 O7 84.5(5) . .
O7 In2 O7 88.7(6) 3_665 .
O7 In2 O7 88.7(6) 2_655 .
O3 Mo1 O1 106.5(5) . .
O3 Mo1 O2 107.0(5) . .
O1 Mo1 O2 105.6(4) . .
O3 Mo1 N12 89.7(5) . .
O1 Mo1 N12 153.0(4) . .
O2 Mo1 N12 89.4(5) . .
O3 Mo1 N11 88.7(5) . .
O1 Mo1 N11 85.3(5) . .
O2 Mo1 N11 156.8(5) . .
N12 Mo1 N11 73.4(5) . .
O3 Mo1 N13 157.6(4) . .
O1 Mo1 N13 85.7(4) . .
O2 Mo1 N13 87.0(5) . .
N12 Mo1 N13 72.6(4) . .
N11 Mo1 N13 73.3(5) . .
O5 Mo2 OW 105.3(7) . .
O5 Mo2 O4 106.5(6) . .
OW Mo2 O4 107.8(6) . .
O5 Mo2 N21 88.3(6) . .
OW Mo2 N21 89.8(6) . .
O4 Mo2 N21 152.4(5) . .
O5 Mo2 N22 156.8(6) . .
OW Mo2 N22 88.9(6) . .
O4 Mo2 N22 85.8(5) . .
N21 Mo2 N22 73.2(5) . .
O5 Mo2 N23 89.0(6) . .
OW Mo2 N23 157.8(5) . .
O4 Mo2 N23 83.5(6) . .
N21 Mo2 N23 73.4(6) . .
N22 Mo2 N23 72.6(5) . .
Mo1 O1 In1 133.6(5) . .
Mo1 O2 In2 143.8(5) . .
Mo2 O4 In1 141.5(7) . .
OW2 OW2 OW2 60.00(4) 2_655 3_665
In2 O7 H1 98(7) . .
In2 O7 H2 124(10) . .
H1 O7 H2 101(6) . .
C16 N11 C11 114.3(13) . .
C16 N11 Mo1 114.7(10) . .
C11 N11 Mo1 107.4(10) . .
C16 N11 H11 106.7 . .
C11 N11 H11 106.7 . .
Mo1 N11 H11 106.7 . .
C13 N12 C12 113.9(14) . .
C13 N12 Mo1 110.5(10) . .
C12 N12 Mo1 115.5(11) . .
C13 N12 H12 105.3 . .
C12 N12 H12 105.3 . .
Mo1 N12 H12 105.3 . .
C15 N13 C14 112.9(13) . .
C15 N13 Mo1 108.7(11) . .
C14 N13 Mo1 114.8(10) . .
C15 N13 H13 106.7 . .
C14 N13 H13 106.7 . .
Mo1 N13 H13 106.7 . .
C12 C11 N11 110.4(14) . .
C12 C11 H11A 109.6 . .
N11 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
N11 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C11 C12 N12 110.2(13) . .
C11 C12 H12A 109.6 . .
N12 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
N12 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
N12 C13 C14 108.1(14) . .
N12 C13 H13A 110.1 . .
C14 C13 H13A 110.1 . .
N12 C13 H13B 110.1 . .
C14 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
N13 C14 C13 112.0(12) . .
N13 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N13 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N13 C15 C16 110.5(14) . .
N13 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
N13 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
N11 C16 C15 113.2(14) . .
N11 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
N11 C16 H16B 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.8 . .
C21 N21 C26 111.2(18) . .
C21 N21 Mo2 116.0(11) . .
C26 N21 Mo2 108.2(13) . .
C21 N21 H21 107.0 . .
C26 N21 H21 107.0 . .
Mo2 N21 H21 107.0 . .
C23 N22 C22 116.5(18) . .
C23 N22 Mo2 114.4(12) . .
C22 N22 Mo2 106.3(12) . .
C23 N22 H22 106.3 . .
C22 N22 H22 106.3 . .
Mo2 N22 H22 106.3 . .
C25 N23 C24 112.8(18) . .
C25 N23 Mo2 117.4(14) . .
C24 N23 Mo2 104.8(13) . .
C25 N23 H23 107.1 . .
C24 N23 H23 107.1 . .
Mo2 N23 H23 107.1 . .
N21 C21 C22 113.2(16) . .
N21 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N21 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.8 . .
C21 C22 N22 111.0(17) . .
C21 C22 H22A 109.4 . .
N22 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
N22 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 N22 114.0(16) . .
C24 C23 H23A 108.8 . .
N22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
N22 C23 H23B 108.8 . .
H23A C23 H23B 107.6 . .
C23 C24 N23 109.6(19) . .
C23 C24 H24A 109.7 . .
N23 C24 H24A 109.7 . .
C23 C24 H24B 109.7 . .
N23 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
N23 C25 C26 110.0(18) . .
N23 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
N23 C25 H25B 109.7 . .
C26 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
N21 C26 C25 111.8(14) . .
N21 C26 H26A 109.2 . .
C25 C26 H26A 109.2 . .
N21 C26 H26B 109.2 . .
C25 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
O13 Cl1 O12 114.1(14) . .
O11B Cl1 O14B 113.4(15) . .
O13 Cl1 O11 110.3(13) . .
O12 Cl1 O11 109.1(13) . .
O13 Cl1 O14 108.6(13) . .
O12 Cl1 O14 108.2(13) . .
O11 Cl1 O14 106.3(13) . .
O11B Cl1 O12B 111.8(14) . .
O14B Cl1 O12B 109.0(14) . .
O11B Cl1 O13B 109.9(14) . .
O14B Cl1 O13B 106.6(14) . .
O12B Cl1 O13B 105.7(14) . .
O22 Cl2 O24 111.6(12) . .
O22 Cl2 O21 111.3(9) . .
O24 Cl2 O21 109.7(9) . .
O21B Cl2 O24B 111.9(12) . .
O21B Cl2 O23B 110.5(11) . .
O24B Cl2 O23B 109.0(11) . .
O22 Cl2 O23 108.5(9) . .
O24 Cl2 O23 108.2(9) . .
O21 Cl2 O23 107.4(9) . .
O21B Cl2 O22B 110.6(11) . .
O24B Cl2 O22B 107.0(11) . .
O23B Cl2 O22B 107.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O4 2.088(11) .
In1 O4 2.088(11) 2_655
In1 O4 2.088(11) 3_665
In1 O1 2.173(9) .
In1 O1 2.174(9) 2_655
In1 O1 2.174(9) 3_665
In2 O2 2.117(10) 3_665
In2 O2 2.117(10) 2_655
In2 O2 2.117(10) .
In2 O7 2.153(14) 3_665
In2 O7 2.153(14) 2_655
In2 O7 2.153(14) .
Mo1 O3 1.690(10) .
Mo1 O1 1.743(10) .
Mo1 O2 1.790(10) .
Mo1 N12 2.240(12) .
Mo1 N11 2.269(11) .
Mo1 N13 2.327(12) .
Mo2 O5 1.709(13) .
Mo2 OW 1.714(12) .
Mo2 O4 1.781(12) .
Mo2 N21 2.265(13) .
Mo2 N22 2.295(14) .
Mo2 N23 2.307(14) .
OW2 OW2 1.23(9) 2_655
OW2 OW2 1.23(9) 3_665
O7 H1 0.85(3) .
O7 H2 0.84(3) .
N11 C16 1.485(17) .
N11 C11 1.492(19) .
N11 H11 1.0000 .
N12 C13 1.51(2) .
N12 C12 1.52(2) .
N12 H12 1.0000 .
N13 C15 1.44(2) .
N13 C14 1.471(17) .
N13 H13 1.0000 .
C11 C12 1.48(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.53(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.51(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N21 C21 1.445(18) .
N21 C26 1.51(3) .
N21 H21 1.0000 .
N22 C23 1.462(19) .
N22 C22 1.53(3) .
N22 H22 1.0000 .
N23 C25 1.43(2) .
N23 C24 1.56(3) .
N23 H23 1.0000 .
C21 C22 1.46(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.42(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.52(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Cl1 O13 1.379(17) .
Cl1 O12 1.404(17) .
Cl1 O11B 1.406(18) .
Cl1 O14B 1.436(18) .
Cl1 O11 1.440(17) .
Cl1 O14 1.441(17) .
Cl1 O12B 1.454(18) .
Cl1 O13B 1.467(18) .
Cl2 O22 1.415(13) .
Cl2 O21B 1.423(15) .
Cl2 O24 1.435(13) .
Cl2 O21 1.440(13) .
Cl2 O24B 1.456(15) .
Cl2 O23B 1.459(15) .
Cl2 O23 1.461(13) .
Cl2 O22B 1.467(15) .
