#------------------------------------------------------------------------------
#$Date: 2024-09-20 00:54:56 +0200 (Fri 20 de Sep de 2024) $
#$Revision: 294810 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/70/7717043.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_7717043
loop_
_publ_author_name
'Mitsuhashi, Ryoji'
'Imai, Yuya'
'Sugiarto, Sugiarto'
'Sakiyama, Hiroshi'
'Kikukawa, Yuji'
'Hayashi, Yoshihito'
_publ_section_title
;
 Controlling the symmetry of hexamonodentate 3d-transition metal complexes
 through symmetry propagation from high-symmetry Ti--Mo and Zr--Mo
 clusters via hydrogen-bonding interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02120G
_journal_year                    2024
_chemical_formula_moiety         'C36 H90 Mo6 N18 O18 Ti, H12 Co O6, 6(Cl O4)'
_chemical_formula_sum            'C36 H102 Cl6 Co Mo6 N18 O48 Ti'
_chemical_formula_weight         2450.52
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.5929(7)
_cell_length_b                   21.5929(7)
_cell_length_c                   14.6575(5)
_cell_measurement_reflns_used    5487
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      29.5800
_cell_measurement_theta_min      2.5460
_cell_volume                     5918.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9959
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3693
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0410
_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)+(0.0743P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.594
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.592
_reflns_number_gt                4393
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02120g2.cif
_cod_data_source_block           CoTiMo6_3p22_104K_a
_cod_original_cell_volume        5918.5(4)
_cod_database_code               7717043
_shelx_shelxl_version_number     2018/3
_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 0.666667 0.333333 0.67762(17) 0.0149(5) Uani 1 3 d S T P . .
Mo1 Mo 0.73635(4) 0.47592(3) 0.83125(6) 0.01703(17) Uani 1 1 d . . . . .
O1 O 0.6728(3) 0.4101(3) 0.7527(4) 0.0202(12) Uani 1 1 d . . . . .
O2 O 0.7436(4) 0.4302(3) 0.9241(3) 0.0236(13) Uani 1 1 d . . . . .
O3 O 0.8171(3) 0.5137(3) 0.7770(4) 0.0262(14) Uani 1 1 d . . . . .
N1 N 0.6396(4) 0.4736(4) 0.9031(5) 0.0226(16) Uani 1 1 d . . . . .
H1 H 0.609027 0.424387 0.928203 0.027 Uiso 1 1 calc DR U . . .
C1 C 0.6581(5) 0.5243(6) 0.9795(7) 0.032(2) Uani 1 1 d . . . . .
H1A H 0.627214 0.499573 1.032664 0.038 Uiso 1 1 calc R U . . .
H1B H 0.649818 0.563797 0.961494 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7356(5) 0.5541(5) 1.0052(6) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.751778 0.597254 1.043606 0.035 Uiso 1 1 calc R U . . .
H2A H 0.741046 0.518203 1.040756 0.035 Uiso 1 1 calc R U . . .
N2 N 0.7796(4) 0.5728(4) 0.9215(5) 0.0229(16) Uani 1 1 d . . . . .
H2B H 0.828435 0.583825 0.940876 0.027 Uiso 1 1 calc R U . . .
C3 C 0.7881(6) 0.6382(5) 0.8769(7) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.836872 0.678521 0.888646 0.040 Uiso 1 1 calc R U . . .
H3A H 0.753544 0.650592 0.903719 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7760(5) 0.6282(5) 0.7761(6) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.767028 0.665553 0.751027 0.034 Uiso 1 1 calc R U . . .
H4A H 0.819055 0.632589 0.745991 0.034 Uiso 1 1 calc R U . . .
N3 N 0.7141(4) 0.5570(4) 0.7578(5) 0.0231(15) Uani 1 1 d . . . . .
H3B H 0.714384 0.548105 0.690910 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6447(5) 0.5525(5) 0.7783(7) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.620553 0.552011 0.720649 0.035 Uiso 1 1 calc R U . . .
H5A H 0.652917 0.594812 0.814080 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5974(5) 0.4848(5) 0.8322(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.558088 0.488642 0.861315 0.034 Uiso 1 1 calc R U . . .
H6A H 0.575911 0.443210 0.790367 0.034 Uiso 1 1 calc R U . . .
Mo2 Mo 0.76657(3) 0.47505(4) 0.52071(6) 0.01664(17) Uani 1 1 d . . . . .
O4 O 0.7425(3) 0.4034(3) 0.6010(4) 0.0198(12) Uani 1 1 d . . . . .
O5 O 0.7114(3) 0.4401(3) 0.4275(4) 0.0251(14) Uani 1 1 d D . . . .
O6 O 0.7438(3) 0.5318(3) 0.5727(4) 0.0237(13) Uani 1 1 d . . . . .
N4 N 0.8411(4) 0.4419(4) 0.4490(5) 0.0210(15) Uani 1 1 d . . . . .
H4B H 0.812125 0.389088 0.439392 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8583(6) 0.4742(5) 0.3586(7) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.815561 0.450008 0.319013 0.044 Uiso 1 1 calc R U . . .
H7A H 0.896550 0.467676 0.331160 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8825(6) 0.5519(6) 0.3639(7) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.934227 0.578623 0.378048 0.042 Uiso 1 1 calc R U . . .
H8A H 0.875559 0.568255 0.303679 0.042 Uiso 1 1 calc R U . . .
N5 N 0.8435(4) 0.5684(4) 0.4339(5) 0.0239(16) Uani 1 1 d . . . . .
H5B H 0.814485 0.585568 0.400582 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8910(6) 0.6262(5) 0.4955(8) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.863167 0.644052 0.528628 0.044 Uiso 1 1 calc R U . . .
H9A H 0.928257 0.666210 0.459285 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9264(6) 0.6012(5) 0.5634(7) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.967091 0.599907 0.534105 0.042 Uiso 1 1 calc R U . . .
H10A H 0.945149 0.634899 0.615390 0.042 Uiso 1 1 calc R U . . .
N6 N 0.8749(4) 0.5303(4) 0.5961(5) 0.0226(15) Uani 1 1 d . . . . .
H6B H 0.864310 0.536196 0.660883 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9012(6) 0.4778(6) 0.5970(7) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.949152 0.500079 0.625471 0.042 Uiso 1 1 calc R U . . .
H11A H 0.868380 0.435516 0.633874 0.042 Uiso 1 1 calc R U . . .
C12 C 0.9051(6) 0.4550(5) 0.5035(7) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.907824 0.410577 0.505792 0.041 Uiso 1 1 calc R U . . .
H12A H 0.948978 0.492413 0.473406 0.041 Uiso 1 1 calc R U . . .
Co1 Co 0.666667 0.333333 0.17175(17) 0.0342(5) Uani 1 3 d S T P . .
O7 O 0.7561(4) 0.3865(4) 0.0875(4) 0.0429(19) Uani 1 1 d D . . . .
H7WA H 0.752(4) 0.398(3) 0.0338(16) 0.064 Uiso 1 1 d D U . . .
H7W H 0.793(3) 0.423(2) 0.107(5) 0.064 Uiso 1 1 d D U . . .
O8 O 0.6877(6) 0.4211(5) 0.2501(6) 0.052(2) Uani 1 1 d D . . . .
H8WA H 0.686(7) 0.416(5) 0.3071(10) 0.078 Uiso 1 1 d D U . . .
H8W H 0.682(5) 0.456(3) 0.238(8) 0.078 Uiso 1 1 d D U . . .
Cl1 Cl 0.69933(13) 0.59060(13) 0.27996(17) 0.0321(5) Uani 1 1 d . . . . .
O9 O 0.7694(4) 0.6093(5) 0.3013(7) 0.067(3) Uani 1 1 d D . . . .
O10 O 0.6678(5) 0.5372(5) 0.2108(6) 0.057(2) Uani 1 1 d D . . . .
O11 O 0.6576(6) 0.5640(6) 0.3605(6) 0.075(3) Uani 1 1 d D . . . .
O12 O 0.6985(5) 0.6531(4) 0.2487(7) 0.059(2) Uani 1 1 d D . . . .
Cl2 Cl 0.91486(12) 0.55914(12) 0.08148(15) 0.0257(4) Uani 1 1 d . U . . .
O13 O 0.9881(10) 0.6061(14) 0.0992(17) 0.027(5) Uani 0.54(5) 1 d D U P A 1
O14 O 0.8791(11) 0.6001(10) 0.095(3) 0.055(8) Uani 0.54(5) 1 d D U P A 1
O15 O 0.9014(14) 0.5332(17) -0.0078(11) 0.053(7) Uani 0.54(5) 1 d D U P A 1
O16 O 0.8840(10) 0.5012(10) 0.1453(14) 0.037(5) Uani 0.54(5) 1 d D U P A 1
O13B O 0.9841(15) 0.5948(17) 0.125(3) 0.039(8) Uani 0.46(5) 1 d D U P A 2
O14B O 0.8992(19) 0.6086(11) 0.045(2) 0.045(7) Uani 0.46(5) 1 d D U P A 2
O15B O 0.9171(12) 0.5147(12) 0.0092(19) 0.033(6) Uani 0.46(5) 1 d D U P A 2
O16B O 0.861(2) 0.5155(14) 0.1466(18) 0.059(9) Uani 0.46(5) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O1 90.9(2) 2_655 . ?
O1 Ti1 O1 90.9(2) 2_655 3_665 ?
O1 Ti1 O1 90.9(2) . 3_665 ?
O1 Ti1 O4 179.2(3) 2_655 . ?
O1 Ti1 O4 89.5(2) . . ?
O1 Ti1 O4 89.8(2) 3_665 . ?
O1 Ti1 O4 89.8(2) 2_655 3_665 ?
O1 Ti1 O4 179.2(3) . 3_665 ?
O1 Ti1 O4 89.5(2) 3_665 3_665 ?
O4 Ti1 O4 89.8(3) . 3_665 ?
O1 Ti1 O4 89.5(2) 2_655 2_655 ?
O1 Ti1 O4 89.8(2) . 2_655 ?
O1 Ti1 O4 179.2(3) 3_665 2_655 ?
O4 Ti1 O4 89.8(3) . 2_655 ?
O4 Ti1 O4 89.8(3) 3_665 2_655 ?
O3 Mo1 O2 106.1(3) . . ?
O3 Mo1 O1 105.7(3) . . ?
O2 Mo1 O1 107.5(3) . . ?
O3 Mo1 N2 88.8(3) . . ?
O2 Mo1 N2 87.4(3) . . ?
O1 Mo1 N2 154.8(3) . . ?
O3 Mo1 N3 88.3(3) . . ?
O2 Mo1 N3 155.9(3) . . ?
O1 Mo1 N3 86.3(3) . . ?
N2 Mo1 N3 73.4(3) . . ?
O3 Mo1 N1 156.3(3) . . ?
O2 Mo1 N1 88.2(3) . . ?
O1 Mo1 N1 87.2(3) . . ?
N2 Mo1 N1 72.7(3) . . ?
N3 Mo1 N1 72.5(3) . . ?
Mo1 O1 Ti1 137.2(3) . . ?
C1 N1 C6 111.9(7) . . ?
C1 N1 Mo1 115.0(6) . . ?
C6 N1 Mo1 107.4(5) . . ?
N1 C1 C2 109.7(8) . . ?
N2 C2 C1 109.5(8) . . ?
C2 N2 C3 112.5(8) . . ?
C2 N2 Mo1 108.9(6) . . ?
C3 N2 Mo1 115.1(6) . . ?
N2 C3 C4 111.5(8) . . ?
N3 C4 C3 109.4(7) . . ?
C4 N3 C5 113.1(7) . . ?
C4 N3 Mo1 106.5(5) . . ?
C5 N3 Mo1 116.4(6) . . ?
N3 C5 C6 109.8(7) . . ?
N1 C6 C5 110.4(7) . . ?
O6 Mo2 O5 106.5(3) . . ?
O6 Mo2 O4 105.2(3) . . ?
O5 Mo2 O4 107.6(3) . . ?
O6 Mo2 N5 87.6(3) . . ?
O5 Mo2 N5 89.0(3) . . ?
O4 Mo2 N5 154.5(3) . . ?
O6 Mo2 N6 89.8(3) . . ?
O5 Mo2 N6 155.3(3) . . ?
O4 Mo2 N6 85.1(3) . . ?
N5 Mo2 N6 72.8(3) . . ?
O6 Mo2 N4 156.4(3) . . ?
O5 Mo2 N4 86.6(3) . . ?
O4 Mo2 N4 88.7(3) . . ?
N5 Mo2 N4 72.8(3) . . ?
N6 Mo2 N4 72.3(3) . . ?
Mo2 O4 Ti1 144.9(3) . . ?
C7 N4 C12 113.9(8) . . ?
C7 N4 Mo2 108.4(6) . . ?
C12 N4 Mo2 114.8(5) . . ?
N4 C7 C8 110.7(8) . . ?
N5 C8 C7 112.8(8) . . ?
C9 N5 C8 113.1(8) . . ?
C9 N5 Mo2 107.6(6) . . ?
C8 N5 Mo2 115.4(6) . . ?
N5 C9 C10 111.5(8) . . ?
N6 C10 C9 109.6(8) . . ?
C10 N6 C11 114.8(8) . . ?
C10 N6 Mo2 115.6(6) . . ?
C11 N6 Mo2 106.4(6) . . ?
C12 C11 N6 110.5(8) . . ?
C11 C12 N4 111.0(8) . . ?
O8 Co1 O8 92.0(4) 3_665 2_655 ?
O8 Co1 O8 92.0(4) 3_665 . ?
O8 Co1 O8 92.0(4) 2_655 . ?
O8 Co1 O7 171.1(4) 3_665 2_655 ?
O8 Co1 O7 96.1(4) 2_655 2_655 ?
O8 Co1 O7 84.0(3) . 2_655 ?
O8 Co1 O7 84.0(3) 3_665 . ?
O8 Co1 O7 171.1(4) 2_655 . ?
O8 Co1 O7 96.1(4) . . ?
O7 Co1 O7 88.6(3) 2_655 . ?
O8 Co1 O7 96.1(4) 3_665 3_665 ?
O8 Co1 O7 84.0(3) 2_655 3_665 ?
O8 Co1 O7 171.1(4) . 3_665 ?
O7 Co1 O7 88.6(3) 2_655 3_665 ?
O7 Co1 O7 88.6(3) . 3_665 ?
O9 Cl1 O11 108.0(6) . . ?
O9 Cl1 O10 113.8(7) . . ?
O11 Cl1 O10 108.3(6) . . ?
O9 Cl1 O12 108.8(5) . . ?
O11 Cl1 O12 110.0(7) . . ?
O10 Cl1 O12 108.0(5) . . ?
O15 Cl2 O13 113.2(13) . . ?
O14B Cl2 O16B 109.9(15) . . ?
O15 Cl2 O16 110.4(11) . . ?
O13 Cl2 O16 111.8(10) . . ?
O14B Cl2 O13B 110.4(14) . . ?
O16B Cl2 O13B 109.6(15) . . ?
O14B Cl2 O15B 109.4(12) . . ?
O16B Cl2 O15B 109.6(12) . . ?
O13B Cl2 O15B 107.9(15) . . ?
O15 Cl2 O14 107.8(12) . . ?
O13 Cl2 O14 106.5(14) . . ?
O16 Cl2 O14 106.7(12) . . ?
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
Ti1 O1 1.937(6) 2_655 ?
Ti1 O1 1.937(6) . ?
Ti1 O1 1.937(6) 3_665 ?
Ti1 O4 1.938(6) . ?
Ti1 O4 1.939(6) 3_665 ?
Ti1 O4 1.939(6) 2_655 ?
Mo1 O3 1.707(7) . ?
Mo1 O2 1.733(5) . ?
Mo1 O1 1.811(6) . ?
Mo1 N2 2.246(7) . ?
Mo1 N3 2.301(7) . ?
Mo1 N1 2.318(7) . ?
N1 C1 1.475(12) . ?
N1 C6 1.479(12) . ?
C1 C2 1.509(14) . ?
C2 N2 1.479(12) . ?
N2 C3 1.482(12) . ?
C3 C4 1.497(14) . ?
C4 N3 1.472(12) . ?
N3 C5 1.483(11) . ?
C5 C6 1.520(14) . ?
Mo2 O6 1.711(6) . ?
Mo2 O5 1.719(6) . ?
Mo2 O4 1.800(6) . ?
Mo2 N5 2.257(8) . ?
Mo2 N6 2.307(7) . ?
Mo2 N4 2.314(7) . ?
N4 C7 1.456(12) . ?
N4 C12 1.496(13) . ?
C7 C8 1.488(15) . ?
C8 N5 1.480(12) . ?
N5 C9 1.464(13) . ?
C9 C10 1.510(15) . ?
C10 N6 1.450(12) . ?
N6 C11 1.502(12) . ?
C11 C12 1.473(14) . ?
Co1 O8 2.062(8) 3_665 ?
Co1 O8 2.062(8) 2_655 ?
Co1 O8 2.062(8) . ?
Co1 O7 2.086(7) 2_655 ?
Co1 O7 2.086(7) . ?
Co1 O7 2.086(7) 3_665 ?
Cl1 O9 1.393(8) . ?
Cl1 O11 1.421(9) . ?
Cl1 O10 1.427(8) . ?
Cl1 O12 1.435(8) . ?
Cl2 O14B 1.380(16) . ?
Cl2 O15 1.396(17) . ?
Cl2 O13 1.412(18) . ?
Cl2 O16B 1.429(19) . ?
Cl2 O16 1.432(14) . ?
Cl2 O13B 1.44(2) . ?
Cl2 O15B 1.446(16) . ?
Cl2 O14 1.449(17) . ?
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
_geom_hbond_publ_flag
N1 H1 O2 1.00 2.11 3.021(9) 151.1 2_655 yes
N2 H2B O14^a 1.00 2.46 3.19(3) 129.6 1_556 yes
N3 H3B O6 1.00 1.94 2.902(9) 161.1 . yes
N4 H4B O5 1.00 2.02 2.986(9) 162.1 3_665 yes
N5 H5B O9 1.00 1.96 2.920(12) 161.1 . yes
N6 H6B O3 1.00 1.92 2.876(10) 159.7 . yes
O7 H7WA O2 0.8404(13) 1.8004(14) 2.637(6) 174(5) 1_554 yes
O7 H7W O16^a 0.8402(14) 1.930(12) 2.764(14) 171(9) . yes
O8 H8WA O5 0.840(3) 1.84(4) 2.642(10) 159(11) . yes
O8 H8W O10 0.840(3) 1.968(14) 2.808(13) 179(12) . yes
