#------------------------------------------------------------------------------
#$Date: 2023-09-06 01:55:34 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713902.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_7713902
loop_
_publ_author_name
'Hao, Xinxin'
'Ying, Jun'
'Zhang, Yanping'
'Tian, Aixiang'
'Yang, Mengle'
'Wang, Xiuli'
_publ_section_title
;
 Four octamolybdate compounds with properties of organic dye adsorption
 and photocatalytic reduction of Cr(VI)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01976D
_journal_year                    2023
_chemical_formula_moiety         'C28 H40 Co Mo8 N10 O28'
_chemical_formula_sum            'C28 H40 Co Mo8 N10 O28'
_chemical_formula_weight         1791.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fx9vj
_audit_creation_date             2023-03-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-09 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.0120(10)
_cell_angle_beta                 107.6530(10)
_cell_angle_gamma                93.4150(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4250(3)
_cell_length_b                   11.8401(4)
_cell_length_c                   12.2595(4)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.69
_cell_volume                     1194.99(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         1.876
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.466
_exptl_absorpt_correction_T_max  0.7434
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.8831.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_description       block
_exptl_crystal_F_000             865
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0403P)²+2.1660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4360
_reflns_number_total             5933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01976d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1194.98(7)
_cod_database_code               7713902
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C1(H1A,H1B), C6(H6A,H6B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B),
 C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C11(H11), C8(H8), C13(H13), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mo4 Mo 0.68900(4) 1.05823(3) 1.01690(3) 0.02357(9) Uani 1 1 d . . . . .
Mo1 Mo 0.58887(4) 0.76686(3) 0.92928(3) 0.02662(10) Uani 1 1 d . . . . .
Mo2 Mo 0.30975(4) 0.75745(3) 0.68947(3) 0.02744(10) Uani 1 1 d . . . . .
Mo3 Mo 0.41392(4) 1.05550(3) 0.78185(3) 0.02715(10) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 1.000000 0.02754(18) Uani 1 2 d S . P . .
O9 O 0.2961(3) 1.0773(3) 0.9268(3) 0.0279(6) Uani 1 1 d . . . . .
O12 O 0.5648(3) 1.1577(3) 0.9486(3) 0.0281(6) Uani 1 1 d . . . . .
O8 O 0.4933(3) 0.9201(3) 0.8823(3) 0.0263(6) Uani 1 1 d . . . . .
O7 O 0.2623(3) 0.9115(3) 0.6841(3) 0.0291(6) Uani 1 1 d . . . . .
O3 O 0.4033(3) 0.6817(3) 0.7987(3) 0.0318(7) Uani 1 1 d . . . . .
O2 O 0.6126(4) 0.6630(3) 0.9992(3) 0.0362(7) Uani 1 1 d . . . . .
O14 O 0.7979(3) 1.1741(3) 1.1601(3) 0.0319(7) Uani 1 1 d . . . . .
O11 O 0.3213(4) 1.1593(3) 0.7391(3) 0.0409(8) Uani 1 1 d . . . . .
O13 O 0.8021(4) 1.0310(3) 0.9310(3) 0.0397(8) Uani 1 1 d . . . . .
O4 O 0.1495(4) 0.6532(3) 0.5890(3) 0.0426(8) Uani 1 1 d . . . . .
O10 O 0.5384(4) 1.0283(3) 0.7037(3) 0.0399(8) Uani 1 1 d . . . . .
O5 O 0.4297(4) 0.7384(3) 0.6075(3) 0.0425(8) Uani 1 1 d . . . . .
O6 O 0.7132(4) 0.7481(3) 0.8526(3) 0.0409(8) Uani 1 1 d . . . . .
N4 N 0.4743(4) 0.4227(4) 0.8151(3) 0.0322(8) Uani 1 1 d . . . . .
N5 N 0.2758(4) 0.5219(3) 0.9098(3) 0.0319(8) Uani 1 1 d . . . . .
N2 N 0.3520(4) 0.3851(3) 0.6201(3) 0.0344(8) Uani 1 1 d . . . . .
N3 N 0.5721(5) 0.3851(4) 0.7515(4) 0.0432(10) Uani 1 1 d . . . . .
N1 N 0.1890(4) 0.0153(4) 0.3309(4) 0.0408(9) Uani 1 1 d . . . . .
H1 H 0.246640 -0.024165 0.278014 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3428(5) 0.4216(4) 0.7362(4) 0.0285(9) Uani 1 1 d . . . . .
C10 C 0.2233(5) 0.4689(4) 0.7825(4) 0.0292(9) Uani 1 1 d . . . . .
C7 C 0.2365(6) 0.3655(4) 0.4992(4) 0.0408(11) Uani 1 1 d . . . . .
H7A H 0.285109 0.385226 0.447275 0.049 Uiso 1 1 calc R U . . .
H7B H 0.165089 0.420101 0.512836 0.049 Uiso 1 1 calc R U . . .
C00R C 0.1828(5) 0.5738(5) 0.9661(5) 0.0444(12) Uani 1 1 d . . . . .
H00R H 0.218047 0.610356 1.052761 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0771(5) 0.4634(5) 0.7133(4) 0.0401(11) Uani 1 1 d . . . . .
H11 H 0.041685 0.422521 0.626960 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4954(6) 0.3649(5) 0.6359(4) 0.0437(12) Uani 1 1 d . . . . .
H8 H 0.534613 0.339539 0.571845 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0354(6) 0.5758(6) 0.9014(5) 0.0557(15) Uani 1 1 d . . . . .
H13 H -0.026487 0.614523 0.943789 0.067 Uiso 1 1 calc R U . . .
C1 C 0.0291(5) -0.0343(4) 0.2490(4) 0.0373(10) Uani 1 1 d . . . . .
H1A H 0.007675 -0.011428 0.178002 0.045 Uiso 1 1 calc R U . . .
H1B H -0.037447 -0.001038 0.294272 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0180(6) 0.5202(5) 0.7746(5) 0.0496(13) Uani 1 1 d . . . . .
H12 H -0.117024 0.520167 0.729427 0.060 Uiso 1 1 calc R U . . .
O1 O 0.0403(6) -0.2075(5) 0.3078(7) 0.102(2) Uani 1 1 d . . . . .
C6 C 0.1524(7) 0.2336(6) 0.4332(6) 0.0611(16) Uani 1 1 d . . . . .
H6A H 0.135729 0.204653 0.493794 0.073 Uiso 1 1 calc R U . . .
H6B H 0.054170 0.229589 0.374803 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2318(8) -0.0281(7) 0.4314(5) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.177763 0.005200 0.488064 0.085 Uiso 1 1 calc R U . . .
H4B H 0.339738 -0.000699 0.477868 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1931(9) -0.1670(8) 0.3759(8) 0.082(2) Uani 1 1 d . . . . .
H3A H 0.251040 -0.199834 0.322363 0.098 Uiso 1 1 calc R U . . .
H3B H 0.220252 -0.196865 0.442186 0.098 Uiso 1 1 calc R U . . .
C2 C 0.0030(7) -0.1722(6) 0.2055(7) 0.0692(19) Uani 1 1 d . . . . .
H2A H -0.102632 -0.206395 0.153925 0.083 Uiso 1 1 calc R U . . .
H2B H 0.064507 -0.205118 0.155160 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2369(7) 0.1529(6) 0.3658(6) 0.0622(16) Uani 1 1 d . . . . .
H5A H 0.343671 0.177645 0.416849 0.075 Uiso 1 1 calc R U . . .
H5B H 0.225785 0.165701 0.290064 0.075 Uiso 1 1 calc R U . . .
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'
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'
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'
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
O9 Mo4 Mo1 36.01(8) 2_677 . ?
O9 Mo4 O8 77.73(11) 2_677 2_677 ?
O9 Mo4 O8 76.67(11) 2_677 . ?
O12 Mo4 Mo1 123.67(8) . . ?
O12 Mo4 O9 149.08(12) . 2_677 ?
O12 Mo4 O8 79.19(11) . . ?
O12 Mo4 O8 77.77(11) . 2_677 ?
O8 Mo4 Mo1 44.48(7) . . ?
O8 Mo4 Mo1 86.29(7) 2_677 . ?
O8 Mo4 O8 75.58(11) . 2_677 ?
O14 Mo4 Mo1 132.41(10) . . ?
O14 Mo4 O9 96.40(13) . 2_677 ?
O14 Mo4 O12 98.13(13) . . ?
O14 Mo4 O8 156.55(12) . . ?
O14 Mo4 O8 81.07(12) . 2_677 ?
O13 Mo4 Mo1 89.41(12) . . ?
O13 Mo4 O9 101.59(15) . 2_677 ?
O13 Mo4 O12 100.59(15) . . ?
O13 Mo4 O8 173.41(13) . 2_677 ?
O13 Mo4 O8 97.86(14) . . ?
O13 Mo4 O14 105.51(15) . . ?
O9 Mo1 Mo4 35.35(8) 2_677 . ?
O9 Mo1 O12 70.88(11) 2_677 2_677 ?
O9 Mo1 O8 73.91(11) 2_677 . ?
O12 Mo1 Mo4 79.28(7) 2_677 . ?
O8 Mo1 Mo4 42.21(7) . . ?
O8 Mo1 O12 72.21(10) . 2_677 ?
O3 Mo1 Mo4 120.07(9) . . ?
O3 Mo1 O9 147.29(13) . 2_677 ?
O3 Mo1 O12 85.05(12) . 2_677 ?
O3 Mo1 O8 77.90(11) . . ?
O2 Mo1 Mo4 136.26(10) . . ?
O2 Mo1 O9 100.92(13) . 2_677 ?
O2 Mo1 O12 84.36(13) . 2_677 ?
O2 Mo1 O8 156.46(13) . . ?
O2 Mo1 O3 98.29(14) . . ?
O6 Mo1 Mo4 87.50(12) . . ?
O6 Mo1 O9 98.01(14) . 2_677 ?
O6 Mo1 O12 166.77(14) . 2_677 ?
O6 Mo1 O8 98.21(14) . . ?
O6 Mo1 O3 102.14(15) . . ?
O6 Mo1 O2 105.28(16) . . ?
O7 Mo2 O8 74.16(11) . . ?
O7 Mo2 O14 77.10(12) . 2_677 ?
O3 Mo2 O8 72.03(11) . . ?
O3 Mo2 O7 143.44(12) . . ?
O3 Mo2 O14 78.40(12) . 2_677 ?
O14 Mo2 O8 69.42(10) 2_677 . ?
O4 Mo2 O8 160.84(14) . . ?
O4 Mo2 O7 103.89(15) . . ?
O4 Mo2 O3 103.45(15) . . ?
O4 Mo2 O14 91.48(14) . 2_677 ?
O4 Mo2 O5 104.26(17) . . ?
O5 Mo2 O8 94.87(13) . . ?
O5 Mo2 O7 97.76(15) . . ?
O5 Mo2 O3 98.53(15) . . ?
O5 Mo2 O14 164.23(14) . 2_677 ?
O9 Mo3 O8 71.52(10) . . ?
O12 Mo3 O9 72.40(11) . . ?
O12 Mo3 O8 73.08(11) . . ?
O7 Mo3 O9 83.59(11) . . ?
O7 Mo3 O12 146.36(12) . . ?
O7 Mo3 O8 77.21(11) . . ?
O11 Mo3 O9 89.85(14) . . ?
O11 Mo3 O12 103.33(14) . . ?
O11 Mo3 O8 161.31(14) . . ?
O11 Mo3 O7 99.73(15) . . ?
O11 Mo3 O10 104.59(17) . . ?
O10 Mo3 O9 163.84(13) . . ?
O10 Mo3 O12 96.81(14) . . ?
O10 Mo3 O8 94.08(13) . . ?
O10 Mo3 O7 100.71(15) . . ?
O2 Co1 O2 180.00(16) 2_667 . ?
N4 Co1 O2 85.05(13) 2_667 2_667 ?
N4 Co1 O2 94.95(13) 2_667 . ?
N4 Co1 O2 94.95(13) . 2_667 ?
N4 Co1 O2 85.05(13) . . ?
N4 Co1 N4 180.0(2) . 2_667 ?
N4 Co1 N5 77.06(14) 2_667 2_667 ?
N4 Co1 N5 77.06(14) . . ?
N4 Co1 N5 102.94(14) . 2_667 ?
N4 Co1 N5 102.94(14) 2_667 . ?
N5 Co1 O2 94.82(13) . . ?
N5 Co1 O2 85.18(13) 2_667 . ?
N5 Co1 O2 85.18(13) . 2_667 ?
N5 Co1 O2 94.82(13) 2_667 2_667 ?
N5 Co1 N5 180.00(11) . 2_667 ?
Mo4 O9 Mo1 108.63(13) 2_677 2_677 ?
Mo4 O9 Mo3 111.53(13) 2_677 . ?
Mo1 O9 Mo3 104.91(12) 2_677 . ?
Mo4 O12 Mo1 108.51(12) . 2_677 ?
Mo4 O12 Mo3 111.12(14) . . ?
Mo3 O12 Mo1 102.99(12) . 2_677 ?
Mo4 O8 Mo4 104.42(11) . 2_677 ?
Mo4 O8 Mo1 93.31(10) . . ?
Mo4 O8 Mo2 91.21(9) 2_677 . ?
Mo4 O8 Mo2 164.13(13) . . ?
Mo4 O8 Mo3 90.65(10) . . ?
Mo1 O8 Mo4 98.44(10) . 2_677 ?
Mo1 O8 Mo2 86.92(9) . . ?
Mo1 O8 Mo3 163.39(13) . . ?
Mo3 O8 Mo4 96.18(10) . 2_677 ?
Mo3 O8 Mo2 84.91(9) . . ?
Mo3 O7 Mo2 118.33(15) . . ?
Mo1 O3 Mo2 118.47(15) . . ?
Mo1 O2 Co1 143.14(18) . . ?
Mo4 O14 Mo2 118.29(14) . 2_677 ?
N3 N4 Co1 134.0(3) . . ?
C9 N4 Co1 116.1(3) . . ?
C9 N4 N3 109.2(3) . . ?
C10 N5 Co1 115.6(3) . . ?
C00R N5 Co1 125.9(3) . . ?
C00R N5 C10 118.3(4) . . ?
C9 N2 C7 130.6(4) . . ?
C8 N2 C9 104.6(4) . . ?
C8 N2 C7 124.8(4) . . ?
C8 N3 N4 105.2(4) . . ?
C1 N1 H1 104.1 . . ?
C1 N1 C5 113.4(4) . . ?
C4 N1 H1 104.1 . . ?
C4 N1 C1 112.3(5) . . ?
C4 N1 C5 117.1(5) . . ?
C5 N1 H1 104.1 . . ?
N4 C9 N2 108.7(4) . . ?
N4 C9 C10 119.9(4) . . ?
N2 C9 C10 130.9(4) . . ?
N5 C10 C9 110.9(4) . . ?
C11 C10 N5 121.9(4) . . ?
C11 C10 C9 127.2(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C6 110.8(4) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N5 C00R H00R 118.7 . . ?
N5 C00R C13 122.6(5) . . ?
C13 C00R H00R 118.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
N2 C8 H8 123.9 . . ?
N3 C8 N2 112.2(4) . . ?
N3 C8 H8 123.9 . . ?
C00R C13 H13 120.5 . . ?
C12 C13 C00R 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 C2 108.2(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C3 O1 C2 109.5(5) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 C7 111.6(5) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
N1 C4 C3 108.8(5) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
O1 C3 C4 110.6(6) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
O1 C2 C1 111.0(5) . . ?
O1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
C6 C5 N1 115.4(5) . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
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
Mo4 Mo1 3.2071(5) . ?
Mo4 O9 1.958(3) 2_677 ?
Mo4 O12 1.933(3) . ?
Mo4 O8 2.379(3) 2_677 ?
Mo4 O8 2.158(3) . ?
Mo4 O14 1.740(3) . ?
Mo4 O13 1.682(3) . ?
Mo1 O9 1.990(3) 2_677 ?
Mo1 O12 2.376(3) 2_677 ?
Mo1 O8 2.251(3) . ?
Mo1 O3 1.890(3) . ?
Mo1 O2 1.723(3) . ?
Mo1 O6 1.689(3) . ?
Mo2 O8 2.480(3) . ?
Mo2 O7 1.923(3) . ?
Mo2 O3 1.902(3) . ?
Mo2 O14 2.291(3) 2_677 ?
Mo2 O4 1.697(3) . ?
Mo2 O5 1.702(3) . ?
Mo3 O9 2.315(3) . ?
Mo3 O12 1.981(3) . ?
Mo3 O8 2.376(3) . ?
Mo3 O7 1.895(3) . ?
Mo3 O11 1.691(3) . ?
Mo3 O10 1.704(3) . ?
Co1 O2 2.151(3) 2_667 ?
Co1 O2 2.151(3) . ?
Co1 N4 2.047(4) 2_667 ?
Co1 N4 2.047(4) . ?
Co1 N5 2.147(4) . ?
Co1 N5 2.147(4) 2_667 ?
N4 N3 1.375(5) . ?
N4 C9 1.316(6) . ?
N5 C10 1.367(5) . ?
N5 C00R 1.323(6) . ?
N2 C9 1.364(5) . ?
N2 C7 1.476(6) . ?
N2 C8 1.354(6) . ?
N3 C8 1.305(6) . ?
N1 H1 0.9800 . ?
N1 C1 1.476(6) . ?
N1 C4 1.457(7) . ?
N1 C5 1.528(7) . ?
C9 C10 1.463(6) . ?
C10 C11 1.365(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.510(7) . ?
C00R H00R 0.9300 . ?
C00R C13 1.382(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.362(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.502(8) . ?
C12 H12 0.9300 . ?
O1 C3 1.380(9) . ?
O1 C2 1.413(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.467(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.508(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo4 Mo1 O3 Mo2 18.7(2) . . . . ?
Mo4 Mo1 O2 Co1 142.2(2) . . . . ?
Mo1 Mo4 O14 Mo2 -75.97(19) . . . 2_677 ?
Co1 N4 N3 C8 -168.4(4) . . . . ?
Co1 N4 C9 N2 170.8(3) . . . . ?
Co1 N4 C9 C10 -2.7(5) . . . . ?
Co1 N5 C10 C9 -7.2(4) . . . . ?
Co1 N5 C10 C11 172.4(4) . . . . ?
Co1 N5 C00R C13 -174.6(4) . . . . ?
O9 Mo4 O14 Mo2 -75.85(17) 2_677 . . 2_677 ?
O9 Mo1 O3 Mo2 51.3(3) 2_677 . . . ?
O9 Mo1 O2 Co1 143.4(3) 2_677 . . . ?
O9 Mo3 O7 Mo2 -94.08(16) . . . . ?
O12 Mo4 O14 Mo2 76.78(17) . . . 2_677 ?
O12 Mo1 O3 Mo2 93.31(17) 2_677 . . . ?
O12 Mo1 O2 Co1 74.1(3) 2_677 . . . ?
O12 Mo3 O7 Mo2 -50.0(3) . . . . ?
O8 Mo4 O14 Mo2 -4.8(4) . . . 2_677 ?
O8 Mo4 O14 Mo2 0.61(14) 2_677 . . 2_677 ?
O8 Mo1 O3 Mo2 20.47(16) . . . . ?
O8 Mo1 O2 Co1 68.7(4) . . . . ?
O8 Mo3 O7 Mo2 -21.64(15) . . . . ?
O3 Mo1 O2 Co1 -10.0(3) . . . . ?
O2 Mo1 O3 Mo2 176.86(18) . . . . ?
O11 Mo3 O7 Mo2 177.17(17) . . . . ?
O13 Mo4 O14 Mo2 -179.79(17) . . . 2_677 ?
O10 Mo3 O7 Mo2 70.16(19) . . . . ?
O6 Mo1 O3 Mo2 -75.5(2) . . . . ?
O6 Mo1 O2 Co1 -115.1(3) . . . . ?
N4 N3 C8 N2 -1.1(6) . . . . ?
N4 C9 C10 N5 6.6(6) . . . . ?
N4 C9 C10 C11 -173.0(4) . . . . ?
N5 C10 C11 C12 4.0(7) . . . . ?
N5 C00R C13 C12 1.3(9) . . . . ?
N2 C9 C10 N5 -165.1(4) . . . . ?
N2 C9 C10 C11 15.2(8) . . . . ?
N2 C7 C6 C5 -82.4(6) . . . . ?
N3 N4 C9 N2 -0.8(5) . . . . ?
N3 N4 C9 C10 -174.3(4) . . . . ?
N1 C1 C2 O1 57.0(7) . . . . ?
N1 C4 C3 O1 -58.6(8) . . . . ?
C9 N4 N3 C8 1.1(5) . . . . ?
C9 N2 C7 C6 -91.0(6) . . . . ?
C9 N2 C8 N3 0.6(6) . . . . ?
C9 C10 C11 C12 -176.4(5) . . . . ?
C10 N5 C00R C13 0.3(8) . . . . ?
C10 C11 C12 C13 -2.2(8) . . . . ?
C7 N2 C9 N4 178.1(4) . . . . ?
C7 N2 C9 C10 -9.4(8) . . . . ?
C7 N2 C8 N3 -177.5(4) . . . . ?
C7 C6 C5 N1 161.7(5) . . . . ?
C00R N5 C10 C9 177.3(4) . . . . ?
C00R N5 C10 C11 -3.0(7) . . . . ?
C00R C13 C12 C11 -0.3(9) . . . . ?
C8 N2 C9 N4 0.2(5) . . . . ?
C8 N2 C9 C10 172.6(5) . . . . ?
C8 N2 C7 C6 86.6(6) . . . . ?
C1 N1 C4 C3 53.7(6) . . . . ?
C1 N1 C5 C6 60.3(7) . . . . ?
C4 N1 C1 C2 -53.2(6) . . . . ?
C4 N1 C5 C6 -73.0(7) . . . . ?
C3 O1 C2 C1 -63.7(8) . . . . ?
C2 O1 C3 C4 63.7(8) . . . . ?
C5 N1 C1 C2 171.3(5) . . . . ?
C5 N1 C4 C3 -172.5(5) . . . . ?
