#------------------------------------------------------------------------------
#$Date: 2021-08-31 12:29:54 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564485.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_1564485
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            'C40 H102 Cl5.01 F0 Mo6 N19 O38.04 Ti'
_chemical_formula_weight         2259.18
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.4608(4)
_cell_length_b                   21.4608(4)
_cell_length_c                   14.8972(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      3.80
_cell_volume                     5941.9(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16867
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.591
_diffrn_reflns_theta_min         3.803
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    10.768
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_process_details
;
The wR2 (int) value was improved from 
0.1356 to 0.0589 after the absorption corrections by using SADABS program.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             3415
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details
;
 Flack x determined using 2141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0631P)²+66.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                4839
_reflns_number_total             5112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-509-119691.cif
_cod_data_source_block           TMA1
_cod_original_cell_volume        5941.9(3)
_cod_database_code               1564485
_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
Ti1 Ti 0.6667 0.3333 0.4309(2) 0.0130(6) Uani 1 3 d S T P . .
Cl1 Cl 0.44943(14) 0.10734(14) 0.83916(18) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.9399(10) 0.016(3) Uani 1 3 d S T P . .
Mo1 Mo 0.51957(4) 0.25827(4) 0.58138(5) 0.01472(19) Uani 1 1 d . . . . .
Mo2 Mo 0.52356(4) 0.23452(4) 0.27448(5) 0.01435(19) Uani 1 1 d . . . . .
O1 O 0.5888(4) 0.3211(4) 0.5054(5) 0.0186(15) Uani 1 1 d . . . . .
O2 O 0.5626(4) 0.2458(4) 0.6710(5) 0.0214(16) Uani 1 1 d . . . . .
O3 O 0.4780(5) 0.1773(4) 0.5254(5) 0.0256(17) Uani 1 1 d . . . . .
O4 O 0.5959(4) 0.2562(4) 0.3529(5) 0.0189(15) Uani 1 1 d . . . . .
O5 O 0.5602(4) 0.2909(4) 0.1849(5) 0.0248(17) Uani 1 1 d . . . . .
O6 O 0.4667(4) 0.2589(4) 0.3261(5) 0.0218(16) Uani 1 1 d . . . . .
N11 N 0.4162(5) 0.2164(5) 0.6600(7) 0.023(2) Uani 1 1 d . . . . .
H11 H 0.4062 0.1701 0.6882 0.028 Uiso 1 1 calc R U . . .
N12 N 0.4523(5) 0.2991(5) 0.5087(6) 0.0222(19) Uani 1 1 d . . . . .
H12 H 0.4535 0.2893 0.4433 0.027 Uiso 1 1 calc R U . . .
N13 N 0.5283(5) 0.3538(5) 0.6629(6) 0.0179(18) Uani 1 1 d . . . . .
H13 H 0.5805 0.3860 0.6765 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3572(6) 0.1986(7) 0.5926(10) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.3512 0.1585 0.5539 0.040 Uiso 1 1 calc R U . . .
H11B H 0.3112 0.1830 0.6245 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3750(7) 0.2633(8) 0.5356(9) 0.035(3) Uani 1 1 d . . . . .
H12A H 0.3441 0.2482 0.4814 0.042 Uiso 1 1 calc R U . . .
H12B H 0.3657 0.2974 0.5697 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4910(7) 0.3802(6) 0.5198(9) 0.029(3) Uani 1 1 d . . . . .
H13A H 0.5376 0.4022 0.4878 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4616 0.3994 0.4935 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5033(7) 0.3987(6) 0.6174(9) 0.028(3) Uani 1 1 d . . . . .
H14A H 0.5399 0.4502 0.6245 0.034 Uiso 1 1 calc R U . . .
H14B H 0.4581 0.3906 0.6455 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4919(7) 0.3241(7) 0.7501(8) 0.030(3) Uani 1 1 d . . . . .
H15A H 0.4902 0.3623 0.7854 0.035 Uiso 1 1 calc R U . . .
H15B H 0.5192 0.3063 0.7849 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4173(7) 0.2638(7) 0.7336(8) 0.028(3) Uani 1 1 d . . . . .
H16A H 0.3981 0.2352 0.7892 0.033 Uiso 1 1 calc R U . . .
H16B H 0.3859 0.2837 0.7174 0.033 Uiso 1 1 calc R U . . .
N21 N 0.4320(5) 0.1622(5) 0.1805(6) 0.024(2) Uani 1 1 d . . . . .
H21 H 0.4106 0.1914 0.1587 0.029 Uiso 1 1 calc R U . . .
N22 N 0.4579(5) 0.1252(5) 0.3454(7) 0.025(2) Uani 1 1 d . . . . .
H22 H 0.4624 0.1346 0.4115 0.030 Uiso 1 1 calc R U . . .
N23 N 0.5548(5) 0.1567(5) 0.2087(6) 0.0172(18) Uani 1 1 d . . . . .
H23 H 0.6059 0.1860 0.1884 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3722(6) 0.0954(6) 0.2190(9) 0.028(3) Uani 1 1 d . . . . .
H21A H 0.3736 0.0532 0.1947 0.033 Uiso 1 1 calc R U . . .
H21B H 0.3256 0.0912 0.2022 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3791(6) 0.0969(7) 0.3202(9) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.3488 0.0478 0.3447 0.038 Uiso 1 1 calc R U . . .
H22B H 0.3623 0.1284 0.3462 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4802(7) 0.0713(7) 0.3276(9) 0.032(3) Uani 1 1 d . . . . .
H23A H 0.4440 0.0323 0.2892 0.038 Uiso 1 1 calc R U . . .
H23B H 0.4835 0.0497 0.3849 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5531(7) 0.1073(6) 0.2808(9) 0.030(3) Uani 1 1 d . . . . .
H24A H 0.5915 0.1350 0.3252 0.036 Uiso 1 1 calc R U . . .
H24B H 0.5620 0.0702 0.2543 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5106(7) 0.1181(7) 0.1279(8) 0.032(3) Uani 1 1 d . . . . .
H25A H 0.5429 0.1223 0.0779 0.038 Uiso 1 1 calc R U . . .
H25B H 0.4796 0.0664 0.1421 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4658(7) 0.1483(8) 0.1004(8) 0.035(3) Uani 1 1 d . . . . .
H26A H 0.4276 0.1144 0.0593 0.042 Uiso 1 1 calc R U . . .
H26B H 0.4957 0.1939 0.0676 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6667 0.3333 0.8379(12) 0.027(4) Uani 1 3 d S T P . .
H1A H 0.7114 0.3369 0.8160 0.040 Uiso 0.3333 1 calc R U P . .
H1B H 0.6631 0.3745 0.8160 0.040 Uiso 0.3333 1 calc R U P . .
H1C H 0.6255 0.2886 0.8160 0.040 Uiso 0.3333 1 calc R U P . .
C2 C 0.6053(7) 0.3401(7) 0.9723(9) 0.032(3) Uani 1 1 d . . . . .
H2A H 0.5997 0.3313 1.0371 0.048 Uiso 1 1 calc R U . . .
H2B H 0.5613 0.3048 0.9416 0.048 Uiso 1 1 calc R U . . .
H2C H 0.6142 0.3887 0.9597 0.048 Uiso 1 1 calc R U . . .
O11 O 0.3937(5) 0.0985(5) 0.7773(6) 0.032(2) Uani 1 1 d . . . . .
O12 O 0.4990(5) 0.0929(6) 0.7917(7) 0.044(3) Uani 1 1 d . . . . .
O13 O 0.4859(6) 0.1793(5) 0.8734(7) 0.050(3) Uani 1 1 d . . . . .
O14 O 0.4160(5) 0.0570(5) 0.9111(6) 0.033(2) Uani 1 1 d . . . . .
Cl2 Cl 0.4021(2) 0.2999(2) 0.0353(3) 0.0362(9) Uani 0.67 1 d D U P . .
O21 O 0.4446(7) 0.3261(8) -0.0417(9) 0.0466(18) Uani 0.67 1 d D U P . .
O22 O 0.3405(6) 0.3059(7) 0.0259(10) 0.0393(14) Uani 0.67 1 d D U P . .
O23 O 0.3837(7) 0.2306(6) 0.0551(10) 0.0404(15) Uani 0.67 1 d D U P . .
O24 O 0.4437(7) 0.3483(7) 0.1047(9) 0.0479(19) Uani 0.67 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
O1 Ti1 O1 89.7(3) 2_655 3_665
O1 Ti1 O1 89.7(3) 2_655 .
O1 Ti1 O1 89.7(3) 3_665 .
O1 Ti1 O4 93.2(3) 2_655 .
O1 Ti1 O4 176.6(3) 3_665 .
O1 Ti1 O4 88.5(3) . .
O1 Ti1 O4 88.5(3) 2_655 2_655
O1 Ti1 O4 93.2(3) 3_665 2_655
O1 Ti1 O4 176.6(3) . 2_655
O4 Ti1 O4 88.8(3) . 2_655
O1 Ti1 O4 176.6(3) 2_655 3_665
O1 Ti1 O4 88.5(3) 3_665 3_665
O1 Ti1 O4 93.2(3) . 3_665
O4 Ti1 O4 88.8(3) . 3_665
O4 Ti1 O4 88.8(3) 2_655 3_665
O13 Cl1 O14 110.1(6) . .
O13 Cl1 O12 110.1(7) . .
O14 Cl1 O12 110.5(6) . .
O13 Cl1 O11 109.8(6) . .
O14 Cl1 O11 107.9(5) . .
O12 Cl1 O11 108.2(6) . .
C2 N1 C2 109.8(8) . 2_655
C2 N1 C2 109.8(8) . 3_665
C2 N1 C2 109.8(8) 2_655 3_665
C2 N1 C1 109.1(8) . .
C2 N1 C1 109.1(8) 2_655 .
C2 N1 C1 109.1(8) 3_665 .
O2 Mo1 O3 105.5(4) . .
O2 Mo1 O1 107.2(4) . .
O3 Mo1 O1 105.4(4) . .
O2 Mo1 N11 91.9(4) . .
O3 Mo1 N11 86.5(4) . .
O1 Mo1 N11 153.3(3) . .
O2 Mo1 N12 156.0(3) . .
O3 Mo1 N12 92.8(4) . .
O1 Mo1 N12 81.9(3) . .
N11 Mo1 N12 73.6(4) . .
O2 Mo1 N13 85.3(3) . .
O3 Mo1 N13 157.3(4) . .
O1 Mo1 N13 89.7(3) . .
N11 Mo1 N13 73.0(3) . .
N12 Mo1 N13 72.4(3) . .
O5 Mo2 O6 106.1(4) . .
O5 Mo2 O4 106.9(4) . .
O6 Mo2 O4 106.3(3) . .
O5 Mo2 N21 86.4(4) . .
O6 Mo2 N21 88.9(4) . .
O4 Mo2 N21 155.6(4) . .
O5 Mo2 N22 155.7(4) . .
O6 Mo2 N22 86.6(4) . .
O4 Mo2 N22 88.6(4) . .
N21 Mo2 N22 73.0(4) . .
O5 Mo2 N23 89.1(4) . .
O6 Mo2 N23 155.9(3) . .
O4 Mo2 N23 86.4(3) . .
N21 Mo2 N23 73.1(3) . .
N22 Mo2 N23 73.0(3) . .
Mo1 O1 Ti1 142.9(4) . .
Mo2 O4 Ti1 143.1(5) . .
C16 N11 C11 112.8(10) . .
C16 N11 Mo1 115.7(7) . .
C11 N11 Mo1 106.8(7) . .
C16 N11 H11 107.0 . .
C11 N11 H11 107.0 . .
Mo1 N11 H11 107.0 . .
C12 N12 C13 113.1(10) . .
C12 N12 Mo1 115.1(8) . .
C13 N12 Mo1 107.3(6) . .
C12 N12 H12 106.9 . .
C13 N12 H12 106.9 . .
Mo1 N12 H12 106.9 . .
C14 N13 C15 113.3(9) . .
C14 N13 Mo1 116.3(7) . .
C15 N13 Mo1 106.7(6) . .
C14 N13 H13 106.7 . .
C15 N13 H13 106.7 . .
Mo1 N13 H13 106.7 . .
C12 C11 N11 110.4(10) . .
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 . .
N12 C12 C11 109.3(11) . .
N12 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
N12 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C14 C13 N12 109.5(9) . .
C14 C13 H13A 109.8 . .
N12 C13 H13A 109.8 . .
C14 C13 H13B 109.8 . .
N12 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
N13 C14 C13 110.2(9) . .
N13 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
N13 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N13 C15 C16 109.6(9) . .
N13 C15 H15A 109.8 . .
C16 C15 H15A 109.8 . .
N13 C15 H15B 109.8 . .
C16 C15 H15B 109.8 . .
H15A C15 H15B 108.2 . .
N11 C16 C15 110.9(9) . .
N11 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
N11 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C21 N21 C26 112.7(10) . .
C21 N21 Mo2 117.2(7) . .
C26 N21 Mo2 106.7(7) . .
C21 N21 H21 106.6 . .
C26 N21 H21 106.6 . .
Mo2 N21 H21 106.6 . .
C23 N22 C22 111.8(10) . .
C23 N22 Mo2 116.2(7) . .
C22 N22 Mo2 106.5(7) . .
C23 N22 H22 107.3 . .
C22 N22 H22 107.3 . .
Mo2 N22 H22 107.3 . .
C24 N23 C25 113.6(9) . .
C24 N23 Mo2 107.1(7) . .
C25 N23 Mo2 114.1(7) . .
C24 N23 H23 107.2 . .
C25 N23 H23 107.2 . .
Mo2 N23 H23 107.2 . .
N21 C21 C22 109.7(9) . .
N21 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
N21 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C21 C22 N22 109.2(9) . .
C21 C22 H22A 109.8 . .
N22 C22 H22A 109.8 . .
C21 C22 H22B 109.8 . .
N22 C22 H22B 109.8 . .
H22A C22 H22B 108.3 . .
N22 C23 C24 109.6(10) . .
N22 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
N22 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
N23 C24 C23 110.2(10) . .
N23 C24 H24A 109.6 . .
C23 C24 H24A 109.6 . .
N23 C24 H24B 109.6 . .
C23 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
C26 C25 N23 110.8(10) . .
C26 C25 H25A 109.5 . .
N23 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
N23 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 N21 110.8(10) . .
C25 C26 H26A 109.5 . .
N21 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
N21 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O23 Cl2 O21 113.0(9) . .
O23 Cl2 O22 110.5(8) . .
O21 Cl2 O22 109.7(8) . .
O23 Cl2 O24 111.9(8) . .
O21 Cl2 O24 104.9(8) . .
O22 Cl2 O24 106.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.913(7) 2_655
Ti1 O1 1.913(7) 3_665
Ti1 O1 1.913(7) .
Ti1 O4 1.970(8) .
Ti1 O4 1.970(8) 2_655
Ti1 O4 1.970(8) 3_665
Cl1 O13 1.432(10) .
Cl1 O14 1.433(9) .
Cl1 O12 1.435(9) .
Cl1 O11 1.444(9) .
N1 C2 1.477(13) .
N1 C2 1.477(13) 2_655
N1 C2 1.477(13) 3_665
N1 C1 1.52(2) .
Mo1 O2 1.719(8) .
Mo1 O3 1.721(8) .
Mo1 O1 1.817(8) .
Mo1 N11 2.259(9) .
Mo1 N12 2.300(9) .
Mo1 N13 2.308(9) .
Mo2 O5 1.707(8) .
Mo2 O6 1.731(8) .
Mo2 O4 1.808(8) .
Mo2 N21 2.275(9) .
Mo2 N22 2.302(9) .
Mo2 N23 2.307(9) .
N11 C16 1.488(14) .
N11 C11 1.508(16) .
N11 H11 1.0000 .
N12 C12 1.494(16) .
N12 C13 1.516(16) .
N12 H12 1.0000 .
N13 C14 1.480(14) .
N13 C15 1.485(14) .
N13 H13 1.0000 .
C11 C12 1.50(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.497(18) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.492(17) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N21 C21 1.481(15) .
N21 C26 1.503(16) .
N21 H21 1.0000 .
N22 C23 1.481(16) .
N22 C22 1.531(16) .
N22 H22 1.0000 .
N23 C24 1.495(15) .
N23 C25 1.500(13) .
N23 H23 1.0000 .
C21 C22 1.513(18) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.522(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.46(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Cl2 O23 1.366(11) .
Cl2 O21 1.397(11) .
Cl2 O22 1.399(11) .
Cl2 O24 1.419(12) .
