# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20221025_hxx01_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2fx9th
_database_code_depnum_ccdc_archive 'CCDC 2261537'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 Co Mo8 N10 O28'
_chemical_formula_sum            'C28 H40 Co Mo8 N10 O28'
_chemical_formula_weight         1791.15
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5624(4)
_cell_length_b                   11.4680(4)
_cell_length_c                   12.2785(5)
_cell_angle_alpha                69.0330(10)
_cell_angle_beta                 67.3720(10)
_cell_angle_gamma                74.1290(10)
_cell_volume                     1265.89(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.327
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             865
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32812
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4130
_reflns_number_total             4421
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.064
_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)+(0.0132P)²+2.1897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_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:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B),
 C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C8(H8), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.67185(2) 0.42138(2) 0.74497(2) 0.02013(8) Uani 1 1 d . . . . .
Mo3 Mo 0.35465(2) 0.42139(2) 1.03214(2) 0.02141(8) Uani 1 1 d . . . . .
Mo1 Mo 0.71828(3) 0.23600(2) 1.00648(2) 0.02626(9) Uani 1 1 d . . . . .
Mo4 Mo 0.45895(3) 0.70428(3) 0.71365(3) 0.03158(9) Uani 1 1 d . . . . .
Co1 Co 1.000000 0.500000 0.500000 0.02132(13) Uani 1 2 d S . P . .
O11 O 0.5047(2) 0.5326(2) 0.72205(19) 0.0278(5) Uani 1 1 d . . . . .
O7 O 0.5326(2) 0.3721(2) 0.9459(2) 0.0345(5) Uani 1 1 d . . . . .
O2 O 0.7916(2) 0.4849(2) 0.6093(2) 0.0328(5) Uani 1 1 d . . . . .
O4 O 0.7917(2) 0.3381(2) 0.84168(19) 0.0273(5) Uani 1 1 d . . . . .
O8 O 0.3409(3) 0.4136(2) 1.1839(2) 0.0346(5) Uani 1 1 d . . . . .
O12 O 0.4263(2) 0.7812(2) 0.8341(2) 0.0347(5) Uani 1 1 d . . . . .
O10 O 0.2992(3) 0.5777(2) 0.9524(2) 0.0387(6) Uani 1 1 d . . . . .
O3 O 0.6395(3) 0.2959(2) 0.7235(3) 0.0427(6) Uani 1 1 d . . . . .
O14 O 0.3097(3) 0.7523(3) 0.6778(3) 0.0509(7) Uani 1 1 d . . . . .
O13 O 0.5788(3) 0.7796(3) 0.5879(2) 0.0454(6) Uani 1 1 d . . . . .
O6 O 0.6857(3) 0.1147(2) 0.9787(2) 0.0447(6) Uani 1 1 d . . . . .
O9 O 0.2560(3) 0.3236(3) 1.0384(2) 0.0424(6) Uani 1 1 d . . . . .
O5 O 0.8630(3) 0.1763(3) 1.0495(2) 0.0460(6) Uani 1 1 d . . . . .
N4 N 0.9408(3) 0.6797(2) 0.3915(2) 0.0254(5) Uani 1 1 d . . . . .
N5 N 0.9702(3) 0.4589(2) 0.3593(2) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.8727(3) 0.7985(2) 0.2342(3) 0.0302(6) Uani 1 1 d . . . . .
O1 O 0.1428(3) 1.0453(3) 0.3422(3) 0.0500(7) Uani 1 1 d . . . . .
N1 N 0.4232(3) 0.9145(2) 0.2954(2) 0.0277(5) Uani 1 1 d . . . . .
H1 H 0.406060 0.830756 0.305861 0.033 Uiso 1 1 calc R U . . .
N3 N 0.9293(3) 0.8033(3) 0.3875(3) 0.0345(6) Uani 1 1 d . . . . .
C10 C 0.9224(3) 0.5572(3) 0.2764(3) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.9081(3) 0.6782(3) 0.2986(3) 0.0254(6) Uani 1 1 d . . . . .
C14 C 0.9945(3) 0.3425(3) 0.3476(3) 0.0312(7) Uani 1 1 d . . . . .
H14 H 1.028650 0.274949 0.403938 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8975(4) 0.5395(3) 0.1807(3) 0.0359(8) Uani 1 1 d . . . . .
H11 H 0.864651 0.608012 0.124260 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8887(4) 0.8709(3) 0.2933(3) 0.0366(8) Uani 1 1 d . . . . .
H8 H 0.872345 0.958877 0.269047 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5759(3) 0.9064(3) 0.2682(3) 0.0305(7) Uani 1 1 d . . . . .
H5A H 0.599229 0.862318 0.343379 0.037 Uiso 1 1 calc R U . . .
H5B H 0.598175 0.991193 0.239732 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6632(3) 0.8376(3) 0.1709(3) 0.0329(7) Uani 1 1 d . . . . .
H6A H 0.652259 0.749126 0.204114 0.040 Uiso 1 1 calc R U . . .
H6B H 0.630640 0.873655 0.100066 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9709(4) 0.3190(3) 0.2546(3) 0.0361(8) Uani 1 1 d . . . . .
H13 H 0.987733 0.237007 0.249246 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8160(4) 0.8482(3) 0.1308(3) 0.0343(7) Uani 1 1 d . . . . .
H7A H 0.868801 0.802066 0.070405 0.041 Uiso 1 1 calc R U . . .
H7B H 0.827284 0.936309 0.091433 0.041 Uiso 1 1 calc R U . . .
C1 C 0.3708(4) 1.0067(4) 0.1949(3) 0.0383(8) Uani 1 1 d . . . . .
H1A H 0.417436 0.981408 0.119781 0.046 Uiso 1 1 calc R U . . .
H1B H 0.390793 1.089849 0.179609 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9222(4) 0.4187(4) 0.1707(3) 0.0389(8) Uani 1 1 d . . . . .
H12 H 0.905839 0.404923 0.107387 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2158(4) 1.0121(4) 0.2307(4) 0.0429(9) Uani 1 1 d . . . . .
H2A H 0.182507 1.073644 0.165393 0.051 Uiso 1 1 calc R U . . .
H2B H 0.197027 0.930199 0.240030 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3406(4) 0.9493(4) 0.4132(3) 0.0412(8) Uani 1 1 d . . . . .
H4A H 0.369360 0.886924 0.480718 0.049 Uiso 1 1 calc R U . . .
H4B H 0.357920 1.030830 0.406407 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1882(4) 0.9549(4) 0.4389(4) 0.0513(10) Uani 1 1 d . . . . .
H3A H 0.170855 0.872328 0.448656 0.062 Uiso 1 1 calc R U . . .
H3B H 0.135784 0.976723 0.515248 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 O11 1.928(2) . ?
Mo2 O7 2.288(2) . ?
Mo2 O2 1.709(2) . ?
Mo2 O4 1.900(2) . ?
Mo2 O8 2.306(2) 2_667 ?
Mo2 O3 1.693(2) . ?
Mo3 O7 1.813(2) . ?
Mo3 O8 1.783(2) . ?
Mo3 O10 1.768(2) . ?
Mo3 O9 1.693(2) . ?
Mo1 O7 2.335(2) . ?
Mo1 O4 1.913(2) . ?
Mo1 O12 1.947(2) 2_667 ?
Mo1 O10 2.310(2) 2_667 ?
Mo1 O6 1.691(3) . ?
Mo1 O5 1.696(2) . ?
Mo4 O11 1.869(2) . ?
Mo4 O12 1.860(2) . ?
Mo4 O14 1.693(3) . ?
Mo4 O13 1.695(3) . ?
Co1 O2 2.108(2) 2_766 ?
Co1 O2 2.108(2) . ?
Co1 N4 2.094(2) 2_766 ?
Co1 N4 2.094(2) . ?
Co1 N5 2.094(2) . ?
Co1 N5 2.094(2) 2_766 ?
N4 N3 1.374(4) . ?
N4 C9 1.319(4) . ?
N5 C10 1.350(4) . ?
N5 C14 1.338(4) . ?
N2 C9 1.354(4) . ?
N2 C8 1.360(5) . ?
N2 C7 1.475(4) . ?
O1 C2 1.420(5) . ?
O1 C3 1.414(5) . ?
N1 H1 0.9800 . ?
N1 C5 1.499(4) . ?
N1 C1 1.490(4) . ?
N1 C4 1.504(4) . ?
N3 C8 1.297(4) . ?
C10 C9 1.465(4) . ?
C10 C11 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C8 H8 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.527(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.512(5) . ?
C12 H12 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.504(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
O11 Mo2 O7 82.08(8) . . ?
O11 Mo2 O8 76.00(9) . 2_667 ?
O7 Mo2 O8 74.42(9) . 2_667 ?
O2 Mo2 O11 100.23(10) . . ?
O2 Mo2 O7 163.42(11) . . ?
O2 Mo2 O4 98.94(10) . . ?
O2 Mo2 O8 90.11(10) . 2_667 ?
O4 Mo2 O11 150.58(9) . . ?
O4 Mo2 O7 73.39(8) . . ?
O4 Mo2 O8 81.86(9) . 2_667 ?
O3 Mo2 O11 96.00(11) . . ?
O3 Mo2 O7 91.42(12) . . ?
O3 Mo2 O2 104.58(12) . . ?
O3 Mo2 O4 100.53(11) . . ?
O3 Mo2 O8 164.44(12) . 2_667 ?
O8 Mo3 O7 110.91(11) . . ?
O10 Mo3 O7 108.48(11) . . ?
O10 Mo3 O8 110.33(11) . . ?
O9 Mo3 O7 107.70(12) . . ?
O9 Mo3 O8 110.07(12) . . ?
O9 Mo3 O10 109.29(12) . . ?
O4 Mo1 O7 72.04(8) . . ?
O4 Mo1 O12 148.34(9) . 2_667 ?
O4 Mo1 O10 81.01(9) . 2_667 ?
O12 Mo1 O7 79.96(9) 2_667 . ?
O12 Mo1 O10 77.28(10) 2_667 2_667 ?
O10 Mo1 O7 74.06(9) 2_667 . ?
O6 Mo1 O7 91.57(12) . . ?
O6 Mo1 O4 100.33(11) . . ?
O6 Mo1 O12 94.83(12) . 2_667 ?
O6 Mo1 O10 164.51(12) . 2_667 ?
O6 Mo1 O5 104.55(14) . . ?
O5 Mo1 O7 163.62(12) . . ?
O5 Mo1 O4 101.66(11) . . ?
O5 Mo1 O12 101.16(12) . 2_667 ?
O5 Mo1 O10 90.15(12) . 2_667 ?
O12 Mo4 O11 129.18(9) . . ?
O14 Mo4 O11 104.37(12) . . ?
O14 Mo4 O12 103.57(13) . . ?
O14 Mo4 O13 104.94(14) . . ?
O13 Mo4 O11 107.11(11) . . ?
O13 Mo4 O12 105.46(12) . . ?
O2 Co1 O2 180.0 . 2_766 ?
N4 Co1 O2 91.33(9) 2_766 2_766 ?
N4 Co1 O2 88.67(9) 2_766 . ?
N4 Co1 O2 91.33(9) . . ?
N4 Co1 O2 88.67(9) . 2_766 ?
N4 Co1 N4 180.0 2_766 . ?
N4 Co1 N5 77.36(10) 2_766 2_766 ?
N4 Co1 N5 77.36(10) . . ?
N4 Co1 N5 102.64(10) 2_766 . ?
N4 Co1 N5 102.64(10) . 2_766 ?
N5 Co1 O2 89.16(9) . 2_766 ?
N5 Co1 O2 90.84(9) . . ?
N5 Co1 O2 89.16(9) 2_766 . ?
N5 Co1 O2 90.84(9) 2_766 2_766 ?
N5 Co1 N5 180.0 2_766 . ?
Mo4 O11 Mo2 126.68(11) . . ?
Mo2 O7 Mo1 90.74(8) . . ?
Mo3 O7 Mo2 136.75(11) . . ?
Mo3 O7 Mo1 132.40(11) . . ?
Mo2 O2 Co1 150.26(13) . . ?
Mo2 O4 Mo1 119.29(11) . . ?
Mo3 O8 Mo2 127.34(11) . 2_667 ?
Mo4 O12 Mo1 129.06(13) . 2_667 ?
Mo3 O10 Mo1 128.46(11) . 2_667 ?
N3 N4 Co1 137.2(2) . . ?
C9 N4 Co1 114.1(2) . . ?
C9 N4 N3 108.6(2) . . ?
C10 N5 Co1 117.1(2) . . ?
C14 N5 Co1 124.2(2) . . ?
C14 N5 C10 118.7(3) . . ?
C9 N2 C8 104.3(3) . . ?
C9 N2 C7 130.9(3) . . ?
C8 N2 C7 124.6(3) . . ?
C3 O1 C2 109.9(3) . . ?
C5 N1 H1 107.9 . . ?
C5 N1 C4 111.2(3) . . ?
C1 N1 H1 107.9 . . ?
C1 N1 C5 113.2(3) . . ?
C1 N1 C4 108.6(3) . . ?
C4 N1 H1 107.9 . . ?
C8 N3 N4 105.5(3) . . ?
N5 C10 C9 111.8(3) . . ?
N5 C10 C11 121.4(3) . . ?
C11 C10 C9 126.7(3) . . ?
N4 C9 N2 109.3(3) . . ?
N4 C9 C10 119.5(3) . . ?
N2 C9 C10 131.1(3) . . ?
N5 C14 H14 118.8 . . ?
N5 C14 C13 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
N2 C8 H8 123.9 . . ?
N3 C8 N2 112.2(3) . . ?
N3 C8 H8 123.9 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.1(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.1(3) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
N2 C7 C6 112.8(3) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 109.9(3) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
O1 C2 C1 111.9(3) . . ?
O1 C2 H2A 109.2 . . ?
O1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 N1 109.9(3) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
O1 C3 C4 111.1(3) . . ?
O1 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?

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
Co1 N4 N3 C8 178.6(3) . . . . ?
Co1 N4 C9 N2 -179.52(19) . . . . ?
Co1 N4 C9 C10 -3.1(3) . . . . ?
Co1 N5 C10 C9 3.4(3) . . . . ?
Co1 N5 C10 C11 -179.1(2) . . . . ?
Co1 N5 C14 C13 178.7(3) . . . . ?
O11 Mo2 O2 Co1 166.9(3) . . . . ?
O11 Mo2 O4 Mo1 54.2(2) . . . . ?
O11 Mo4 O12 Mo1 -62.4(2) . . . 2_667 ?
O7 Mo2 O2 Co1 70.3(5) . . . . ?
O7 Mo2 O4 Mo1 19.48(12) . . . . ?
O7 Mo3 O8 Mo2 100.30(16) . . . 2_667 ?
O7 Mo3 O10 Mo1 -101.23(18) . . . 2_667 ?
O2 Mo2 O4 Mo1 -175.60(13) . . . . ?
O4 Mo2 O2 Co1 9.3(3) . . . . ?
O8 Mo2 O2 Co1 91.1(3) 2_667 . . . ?
O8 Mo2 O4 Mo1 95.58(13) 2_667 . . . ?
O8 Mo3 O7 Mo2 -147.85(18) . . . . ?
O8 Mo3 O7 Mo1 27.1(2) . . . . ?
O8 Mo3 O10 Mo1 20.4(2) . . . 2_667 ?
O12 Mo4 O11 Mo2 -64.40(19) . . . . ?
O10 Mo3 O7 Mo2 -26.5(2) . . . . ?
O10 Mo3 O7 Mo1 148.45(16) . . . . ?
O10 Mo3 O8 Mo2 -19.9(2) . . . 2_667 ?
O3 Mo2 O2 Co1 -94.1(3) . . . . ?
O3 Mo2 O4 Mo1 -68.84(15) . . . . ?
O14 Mo4 O11 Mo2 174.17(15) . . . . ?
O14 Mo4 O12 Mo1 59.33(18) . . . 2_667 ?
O13 Mo4 O11 Mo2 63.23(17) . . . . ?
O13 Mo4 O12 Mo1 169.33(16) . . . 2_667 ?
O9 Mo3 O7 Mo2 91.7(2) . . . . ?
O9 Mo3 O7 Mo1 -93.36(19) . . . . ?
O9 Mo3 O8 Mo2 -140.62(16) . . . 2_667 ?
O9 Mo3 O10 Mo1 141.60(16) . . . 2_667 ?
N4 N3 C8 N2 -0.1(4) . . . . ?
N5 C10 C9 N4 -0.1(4) . . . . ?
N5 C10 C9 N2 175.4(3) . . . . ?
N5 C10 C11 C12 0.1(5) . . . . ?
N5 C14 C13 C12 0.7(5) . . . . ?
N1 C5 C6 C7 171.3(3) . . . . ?
N1 C1 C2 O1 57.7(4) . . . . ?
N1 C4 C3 O1 -59.5(4) . . . . ?
N3 N4 C9 N2 -1.1(3) . . . . ?
N3 N4 C9 C10 175.3(3) . . . . ?
C10 N5 C14 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C9 N4 N3 C8 0.7(4) . . . . ?
C9 N2 C8 N3 -0.5(4) . . . . ?
C9 N2 C7 C6 74.9(4) . . . . ?
C9 C10 C11 C12 177.2(3) . . . . ?
C14 N5 C10 C9 -177.1(3) . . . . ?
C14 N5 C10 C11 0.5(4) . . . . ?
C14 C13 C12 C11 -0.2(5) . . . . ?
C11 C10 C9 N4 -177.5(3) . . . . ?
C11 C10 C9 N2 -2.0(5) . . . . ?
C8 N2 C9 N4 1.0(3) . . . . ?
C8 N2 C9 C10 -174.9(3) . . . . ?
C8 N2 C7 C6 -98.7(4) . . . . ?
C5 N1 C1 C2 -178.4(3) . . . . ?
C5 N1 C4 C3 -179.2(3) . . . . ?
C5 C6 C7 N2 57.5(4) . . . . ?
C7 N2 C9 N4 -173.5(3) . . . . ?
C7 N2 C9 C10 10.6(6) . . . . ?
C7 N2 C8 N3 174.4(3) . . . . ?
C1 N1 C5 C6 -73.0(3) . . . . ?
C1 N1 C4 C3 55.6(4) . . . . ?
C2 O1 C3 C4 60.9(4) . . . . ?
C4 N1 C5 C6 164.4(3) . . . . ?
C4 N1 C1 C2 -54.4(4) . . . . ?
C3 O1 C2 C1 -60.1(4) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 61 15 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_audit_block_doi                 10.5517/ccdc.csd.cc2fx9xl
_database_code_depnum_ccdc_archive 'CCDC 2261540'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 Mo8 N10 O28 Zn'
_chemical_formula_sum            'C28 H40 Mo8 N10 O28 Zn'
_chemical_formula_weight         1797.59
_chemical_melting_point          ?
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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3723(3)
_cell_length_b                   11.8323(3)
_cell_length_c                   12.2768(4)
_cell_angle_alpha                111.2900(10)
_cell_angle_beta                 107.6560(10)
_cell_angle_gamma                93.1050(10)
_cell_volume                     1187.90(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5015
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6725.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_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            41962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5042
_reflns_number_total             5872
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      23.288
_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)+3.4701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_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. Restrained distances
 O10-O10_$1 = N1-N1_$1
 2.76 with sigma of 0.01
 O10-N1
 2.8 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C4(H4A,H4B), C1(H1A,H1B), C5(H5A,H5B), C3(H3A,H3B),
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C8(H8), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31135(3) 0.43822(2) 0.48284(2) 0.02167(8) Uani 1 1 d . . . . .
Mo1 Mo 0.40234(3) 0.73113(3) 0.57142(3) 0.02449(8) Uani 1 1 d . . . . .
Mo3 Mo 0.58989(3) 0.44497(3) 0.71761(3) 0.02488(8) Uani 1 1 d . . . . .
Mo2 Mo 0.68610(3) 0.74405(3) 0.81040(3) 0.02578(8) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 1.000000 0.500000 0.03140(14) Uani 1 2 d S . P . .
O7 O 0.2903(3) 0.5737(2) 0.4271(2) 0.0262(5) Uani 1 1 d . . . . .
O8 O 0.5054(3) 0.5786(2) 0.6180(2) 0.0244(5) Uani 1 1 d . . . . .
O13 O 0.4414(3) 0.3405(2) 0.5504(2) 0.0262(5) Uani 1 1 d . . . . .
O2 O 0.3705(3) 0.8332(2) 0.5005(2) 0.0350(6) Uani 1 1 d . . . . .
O9 O 0.7396(3) 0.5911(2) 0.8160(2) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.5877(3) 0.8193(2) 0.7015(2) 0.0298(5) Uani 1 1 d . . . . .
O12 O 0.2041(3) 0.3209(2) 0.3393(2) 0.0303(5) Uani 1 1 d . . . . .
O6 O 0.2779(3) 0.7463(3) 0.6481(3) 0.0380(6) Uani 1 1 d . . . . .
O10 O 0.4639(3) 0.4697(3) 0.7950(3) 0.0382(6) Uani 1 1 d D . . . .
O14 O 0.6870(3) 0.3429(3) 0.7603(3) 0.0384(6) Uani 1 1 d . . . . .
O11 O 0.1972(3) 0.4619(3) 0.5688(3) 0.0372(6) Uani 1 1 d . . . . .
O4 O 0.8457(3) 0.8503(3) 0.9113(3) 0.0408(6) Uani 1 1 d . . . . .
O5 O 0.5657(4) 0.7609(3) 0.8921(3) 0.0413(7) Uani 1 1 d . . . . .
N4 N 0.4736(4) 0.9206(3) 0.3168(3) 0.0319(6) Uani 1 1 d . . . . .
N5 N 0.2737(4) 1.0267(3) 0.4109(3) 0.0299(6) Uani 1 1 d . . . . .
N3 N 0.5715(4) 0.8821(4) 0.2534(3) 0.0438(8) Uani 1 1 d . . . . .
N2 N 0.3508(4) 0.8831(3) 0.1219(3) 0.0344(7) Uani 1 1 d . . . . .
C9 C 0.3416(4) 0.9211(3) 0.2377(3) 0.0282(7) Uani 1 1 d . . . . .
N1 N 0.1913(4) 0.5156(3) -0.1686(3) 0.0416(8) Uani 1 1 d D . . . .
H1 H 0.249119 0.475740 -0.221741 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2219(4) 0.9703(3) 0.2840(3) 0.0277(7) Uani 1 1 d . . . . .
C7 C 0.2352(5) 0.8644(4) 0.0017(3) 0.0410(9) Uani 1 1 d . . . . .
H7A H 0.284644 0.882545 -0.050428 0.049 Uiso 1 1 calc R U . . .
H7B H 0.165125 0.920886 0.015878 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1790(5) 1.0803(4) 0.4666(4) 0.0432(10) Uani 1 1 d . . . . .
H14 H 0.213968 1.118955 0.553163 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0740(5) 0.9631(4) 0.2141(4) 0.0410(9) Uani 1 1 d . . . . .
H11 H 0.038773 0.920515 0.127917 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4951(5) 0.8611(4) 0.1385(4) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.534564 0.833934 0.074414 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1469(5) 0.7328(4) -0.0650(4) 0.0503(11) Uani 1 1 d . . . . .
H6A H 0.128715 0.703904 -0.005065 0.060 Uiso 1 1 calc R U . . .
H6B H 0.049017 0.729996 -0.123809 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0300(4) 0.4658(4) -0.2479(4) 0.0401(9) Uani 1 1 d . . . . .
H4A H 0.005968 0.487668 -0.319428 0.048 Uiso 1 1 calc R U . . .
H4B H -0.035384 0.499956 -0.201096 0.048 Uiso 1 1 calc R U . . .
C12 C -0.0217(5) 1.0200(5) 0.2737(5) 0.0525(11) Uani 1 1 d . . . . .
H12 H -0.121965 1.017201 0.227614 0.063 Uiso 1 1 calc R U . . .
C13 C 0.0305(5) 1.0805(5) 0.4005(5) 0.0538(12) Uani 1 1 d . . . . .
H13 H -0.032356 1.121003 0.441492 0.065 Uiso 1 1 calc R U . . .
O1 O 0.0434(6) 0.2934(5) -0.1878(6) 0.0919(15) Uani 1 1 d . . . . .
C1 C 0.2352(7) 0.4740(7) -0.0652(5) 0.0683(17) Uani 1 1 d . . . . .
H1A H 0.179933 0.507948 -0.009146 0.082 Uiso 1 1 calc R U . . .
H1B H 0.343449 0.502204 -0.018266 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2364(6) 0.6504(5) -0.1333(5) 0.0585(13) Uani 1 1 d . . . . .
H5A H 0.226168 0.663687 -0.208584 0.070 Uiso 1 1 calc R U . . .
H5B H 0.343218 0.675826 -0.081322 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0043(7) 0.3262(5) -0.2907(6) 0.0629(14) Uani 1 1 d . . . . .
H3A H -0.101916 0.291636 -0.341443 0.075 Uiso 1 1 calc R U . . .
H3B H 0.065689 0.292355 -0.341441 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1983(8) 0.3372(7) -0.1189(6) 0.0769(19) Uani 1 1 d . . . . .
H2A H 0.257011 0.304311 -0.172350 0.092 Uiso 1 1 calc R U . . .
H2B H 0.227064 0.308343 -0.052100 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.2098(4) . ?
Mo4 O7 1.956(2) . ?
Mo4 O8 2.381(2) 2_666 ?
Mo4 O8 2.159(2) . ?
Mo4 O13 1.935(2) . ?
Mo4 O12 1.744(2) . ?
Mo4 O11 1.685(3) . ?
Mo1 O7 1.993(2) . ?
Mo1 O8 2.263(2) . ?
Mo1 O13 2.375(2) 2_666 ?
Mo1 O2 1.718(3) . ?
Mo1 O3 1.889(2) . ?
Mo1 O6 1.687(3) . ?
Mo3 O7 2.328(2) 2_666 ?
Mo3 O8 2.361(2) . ?
Mo3 O13 1.979(2) . ?
Mo3 O9 1.900(2) . ?
Mo3 O10 1.702(3) . ?
Mo3 O14 1.689(3) . ?
Mo2 O8 2.477(2) . ?
Mo2 O9 1.923(3) . ?
Mo2 O3 1.907(2) . ?
Mo2 O12 2.288(3) 2_666 ?
Mo2 O4 1.701(3) . ?
Mo2 O5 1.698(3) . ?
Zn1 O2 2.263(3) . ?
Zn1 O2 2.263(3) 2_676 ?
Zn1 N4 2.027(3) 2_676 ?
Zn1 N4 2.027(3) . ?
Zn1 N5 2.170(3) 2_676 ?
Zn1 N5 2.170(3) . ?
N4 N3 1.369(4) . ?
N4 C9 1.323(5) . ?
N5 C10 1.364(4) . ?
N5 C14 1.331(5) . ?
N3 C8 1.296(5) . ?
N2 C9 1.358(4) . ?
N2 C7 1.472(5) . ?
N2 C8 1.360(5) . ?
C9 C10 1.463(5) . ?
N1 H1 0.9800 . ?
N1 C4 1.474(5) . ?
N1 C1 1.478(6) . ?
N1 C5 1.492(6) . ?
C10 C11 1.370(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.517(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(7) . ?
C8 H8 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.509(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.520(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(7) . ?
C13 H13 0.9300 . ?
O1 C3 1.404(8) . ?
O1 C2 1.395(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.484(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

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
O7 Mo4 Mo1 36.02(7) . . ?
O7 Mo4 O8 77.72(9) . 2_666 ?
O7 Mo4 O8 76.96(9) . . ?
O8 Mo4 Mo1 44.74(6) . . ?
O8 Mo4 Mo1 86.21(5) 2_666 . ?
O8 Mo4 O8 75.48(9) . 2_666 ?
O13 Mo4 Mo1 123.67(7) . . ?
O13 Mo4 O7 149.04(10) . . ?
O13 Mo4 O8 78.93(9) . . ?
O13 Mo4 O8 77.66(9) . 2_666 ?
O12 Mo4 Mo1 132.49(8) . . ?
O12 Mo4 O7 96.46(11) . . ?
O12 Mo4 O8 156.56(11) . . ?
O12 Mo4 O8 81.15(10) . 2_666 ?
O12 Mo4 O13 97.99(11) . . ?
O11 Mo4 Mo1 89.62(10) . . ?
O11 Mo4 O7 101.71(13) . . ?
O11 Mo4 O8 173.49(12) . 2_666 ?
O11 Mo4 O8 98.04(12) . . ?
O11 Mo4 O13 100.63(12) . . ?
O11 Mo4 O12 105.34(13) . . ?
O7 Mo1 Mo4 35.25(7) . . ?
O7 Mo1 O8 73.83(9) . . ?
O7 Mo1 O13 70.97(9) . 2_666 ?
O8 Mo1 Mo4 42.20(6) . . ?
O8 Mo1 O13 72.03(8) . 2_666 ?
O13 Mo1 Mo4 79.17(6) 2_666 . ?
O2 Mo1 Mo4 135.41(9) . . ?
O2 Mo1 O7 100.17(11) . . ?
O2 Mo1 O8 156.80(11) . . ?
O2 Mo1 O13 84.80(11) . 2_666 ?
O2 Mo1 O3 99.10(12) . . ?
O3 Mo1 Mo4 120.22(7) . . ?
O3 Mo1 O7 147.30(10) . . ?
O3 Mo1 O8 78.05(10) . . ?
O3 Mo1 O13 84.81(10) . 2_666 ?
O6 Mo1 Mo4 87.33(10) . . ?
O6 Mo1 O7 97.85(13) . . ?
O6 Mo1 O8 97.98(12) . . ?
O6 Mo1 O13 166.50(11) . 2_666 ?
O6 Mo1 O2 105.08(14) . . ?
O6 Mo1 O3 102.30(13) . . ?
O7 Mo3 O8 71.54(8) 2_666 . ?
O13 Mo3 O7 72.24(9) . 2_666 ?
O13 Mo3 O8 73.26(9) . . ?
O9 Mo3 O7 83.32(10) . 2_666 ?
O9 Mo3 O8 77.31(9) . . ?
O9 Mo3 O13 146.35(10) . . ?
O10 Mo3 O7 163.78(11) . 2_666 ?
O10 Mo3 O8 93.93(12) . . ?
O10 Mo3 O13 97.10(12) . . ?
O10 Mo3 O9 100.87(13) . . ?
O14 Mo3 O7 89.78(12) . 2_666 ?
O14 Mo3 O8 161.25(12) . . ?
O14 Mo3 O13 103.11(12) . . ?
O14 Mo3 O9 99.48(13) . . ?
O14 Mo3 O10 104.80(14) . . ?
O9 Mo2 O8 74.05(9) . . ?
O9 Mo2 O12 77.27(10) . 2_666 ?
O3 Mo2 O8 72.42(9) . . ?
O3 Mo2 O9 143.77(10) . . ?
O3 Mo2 O12 78.61(10) . 2_666 ?
O12 Mo2 O8 69.66(8) 2_666 . ?
O4 Mo2 O8 160.78(12) . . ?
O4 Mo2 O9 103.52(12) . . ?
O4 Mo2 O3 103.58(13) . . ?
O4 Mo2 O12 91.14(12) . 2_666 ?
O5 Mo2 O8 94.90(12) . . ?
O5 Mo2 O9 97.89(13) . . ?
O5 Mo2 O3 98.22(13) . . ?
O5 Mo2 O12 164.52(13) . 2_666 ?
O5 Mo2 O4 104.31(15) . . ?
O2 Zn1 O2 180.00(19) . 2_676 ?
N4 Zn1 O2 94.81(11) 2_676 2_676 ?
N4 Zn1 O2 85.19(11) . 2_676 ?
N4 Zn1 O2 85.19(11) 2_676 . ?
N4 Zn1 O2 94.81(11) . . ?
N4 Zn1 N4 180.0 . 2_676 ?
N4 Zn1 N5 77.67(12) 2_676 2_676 ?
N4 Zn1 N5 102.33(12) 2_676 . ?
N4 Zn1 N5 102.33(12) . 2_676 ?
N4 Zn1 N5 77.67(12) . . ?
N5 Zn1 O2 83.49(11) . . ?
N5 Zn1 O2 83.49(11) 2_676 2_676 ?
N5 Zn1 O2 96.51(11) 2_676 . ?
N5 Zn1 O2 96.51(11) . 2_676 ?
N5 Zn1 N5 180.00(9) . 2_676 ?
Mo4 O7 Mo1 108.72(11) . . ?
Mo4 O7 Mo3 111.18(11) . 2_666 ?
Mo1 O7 Mo3 104.66(10) . 2_666 ?
Mo4 O8 Mo4 104.52(9) . 2_666 ?
Mo4 O8 Mo1 93.06(9) . . ?
Mo4 O8 Mo3 90.77(8) . . ?
Mo4 O8 Mo2 91.10(8) 2_666 . ?
Mo4 O8 Mo2 164.23(11) . . ?
Mo1 O8 Mo4 98.36(8) . 2_666 ?
Mo1 O8 Mo3 163.09(11) . . ?
Mo1 O8 Mo2 86.65(8) . . ?
Mo3 O8 Mo4 96.60(8) . 2_666 ?
Mo3 O8 Mo2 85.23(7) . . ?
Mo4 O13 Mo1 108.87(10) . 2_666 ?
Mo4 O13 Mo3 110.74(11) . . ?
Mo3 O13 Mo1 103.44(10) . 2_666 ?
Mo1 O2 Zn1 138.80(15) . . ?
Mo3 O9 Mo2 117.99(13) . . ?
Mo1 O3 Mo2 118.14(13) . . ?
Mo4 O12 Mo2 118.08(12) . 2_666 ?
N3 N4 Zn1 133.8(2) . . ?
C9 N4 Zn1 116.1(2) . . ?
C9 N4 N3 109.1(3) . . ?
C10 N5 Zn1 114.0(2) . . ?
C14 N5 Zn1 127.1(3) . . ?
C14 N5 C10 118.5(3) . . ?
C8 N3 N4 105.3(3) . . ?
C9 N2 C7 130.4(3) . . ?
C9 N2 C8 104.3(3) . . ?
C8 N2 C7 125.4(3) . . ?
N4 C9 N2 108.8(3) . . ?
N4 C9 C10 120.0(3) . . ?
N2 C9 C10 130.9(3) . . ?
C4 N1 H1 105.0 . . ?
C4 N1 C1 111.4(4) . . ?
C4 N1 C5 113.5(4) . . ?
C1 N1 H1 105.0 . . ?
C1 N1 C5 115.8(4) . . ?
C5 N1 H1 105.0 . . ?
N5 C10 C9 111.6(3) . . ?
N5 C10 C11 121.5(3) . . ?
C11 C10 C9 126.9(3) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
N2 C7 C6 111.3(4) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
N5 C14 H14 118.8 . . ?
N5 C14 C13 122.4(4) . . ?
C13 C14 H14 118.8 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
N3 C8 N2 112.5(4) . . ?
N3 C8 H8 123.7 . . ?
N2 C8 H8 123.7 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 C7 109.7(4) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N1 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
N1 C4 C3 108.2(4) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13 120.7 . . ?
C2 O1 C3 109.4(5) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.3(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N1 C5 C6 115.7(4) . . ?
N1 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
O1 C3 C4 110.6(5) . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O1 C2 C1 111.6(5) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?

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 O2 Zn1 -137.76(15) . . . . ?
Mo4 Mo1 O3 Mo2 -18.93(18) . . . . ?
Mo1 Mo4 O12 Mo2 76.12(16) . . . 2_666 ?
Zn1 N4 N3 C8 -167.8(3) . . . . ?
Zn1 N4 C9 N2 170.4(2) . . . . ?
Zn1 N4 C9 C10 -3.6(4) . . . . ?
Zn1 N5 C10 C9 -8.8(4) . . . . ?
Zn1 N5 C10 C11 170.7(3) . . . . ?
Zn1 N5 C14 C13 -172.7(4) . . . . ?
O7 Mo4 O12 Mo2 76.06(14) . . . 2_666 ?
O7 Mo1 O2 Zn1 -138.5(2) . . . . ?
O7 Mo1 O3 Mo2 -51.6(3) . . . . ?
O8 Mo4 O12 Mo2 -0.39(12) 2_666 . . 2_666 ?
O8 Mo4 O12 Mo2 4.1(4) . . . 2_666 ?
O8 Mo1 O2 Zn1 -65.9(4) . . . . ?
O8 Mo1 O3 Mo2 -20.50(13) . . . . ?
O13 Mo4 O12 Mo2 -76.48(14) . . . 2_666 ?
O13 Mo1 O2 Zn1 -68.9(2) 2_666 . . . ?
O13 Mo1 O3 Mo2 -93.19(14) 2_666 . . . ?
O2 Mo1 O3 Mo2 -177.07(15) . . . . ?
O3 Mo1 O2 Zn1 15.0(2) . . . . ?
O6 Mo1 O2 Zn1 120.4(2) . . . . ?
O6 Mo1 O3 Mo2 75.19(17) . . . . ?
O11 Mo4 O12 Mo2 -179.88(14) . . . 2_666 ?
N4 N3 C8 N2 -0.3(5) . . . . ?
N4 C9 C10 N5 8.4(5) . . . . ?
N4 C9 C10 C11 -171.0(4) . . . . ?
N5 C10 C11 C12 3.5(6) . . . . ?
N5 C14 C13 C12 2.2(8) . . . . ?
N3 N4 C9 N2 0.0(4) . . . . ?
N3 N4 C9 C10 -174.0(3) . . . . ?
N2 C9 C10 N5 -164.0(4) . . . . ?
N2 C9 C10 C11 16.6(6) . . . . ?
N2 C7 C6 C5 -82.2(5) . . . . ?
C9 N4 N3 C8 0.2(5) . . . . ?
C9 N2 C7 C6 -90.9(5) . . . . ?
C9 N2 C8 N3 0.3(5) . . . . ?
C9 C10 C11 C12 -177.1(4) . . . . ?
N1 C4 C3 O1 57.8(6) . . . . ?
N1 C1 C2 O1 -59.3(6) . . . . ?
C10 N5 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C7 N2 C9 N4 178.1(4) . . . . ?
C7 N2 C9 C10 -8.8(7) . . . . ?
C7 N2 C8 N3 -178.1(4) . . . . ?
C7 C6 C5 N1 161.1(4) . . . . ?
C14 N5 C10 C9 177.5(4) . . . . ?
C14 N5 C10 C11 -3.1(6) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C8 N2 C9 N4 -0.2(4) . . . . ?
C8 N2 C9 C10 172.9(4) . . . . ?
C8 N2 C7 C6 87.0(5) . . . . ?
C4 N1 C1 C2 55.1(6) . . . . ?
C4 N1 C5 C6 57.9(6) . . . . ?
C1 N1 C4 C3 -54.4(5) . . . . ?
C1 N1 C5 C6 -72.8(6) . . . . ?
C5 N1 C4 C3 172.8(4) . . . . ?
C5 N1 C1 C2 -173.3(5) . . . . ?
C3 O1 C2 C1 63.9(7) . . . . ?
C2 O1 C3 C4 -62.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_audit_block_doi                 10.5517/ccdc.csd.cc2fx9vj
_database_code_depnum_ccdc_archive 'CCDC 2261538'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 Co Mo8 N10 O28'
_chemical_formula_sum            'C28 H40 Co Mo8 N10 O28'
_chemical_formula_weight         1791.15
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4250(3)
_cell_length_b                   11.8401(4)
_cell_length_c                   12.2595(4)
_cell_angle_alpha                111.0120(10)
_cell_angle_beta                 107.6530(10)
_cell_angle_gamma                93.4150(10)
_cell_volume                     1194.98(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             865
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4360
_reflns_number_total             5933
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.010
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc2d8t7r
_database_code_depnum_ccdc_archive 'CCDC 2213004'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H39 Co Mo4 N10 O15, Mo4 O13, H2 O'
_chemical_formula_sum            'C28 H41 Co Mo8 N10 O29'
_chemical_formula_weight         1808.16
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3922(8)
_cell_length_b                   13.9362(12)
_cell_length_c                   19.3170(17)
_cell_angle_alpha                110.942(2)
_cell_angle_beta                 93.654(3)
_cell_angle_gamma                101.381(3)
_cell_volume                     2533.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            92963
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9145
_reflns_number_total             9875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.191
_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)+11.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1a,H1b)
2.b Ternary CH refined with riding coordinates:
 N015(H015)
2.c Secondary CH2 refined with riding coordinates:
 C01D(H01a,H01b), C01H(H01d,H01e), C01J(H01f,H01g), C01M(H01h,H01j), C01N(H01k,
 H01m), C01O(H01n,H01o), C01Q(H01p,H01q), C01R(H01r,H01s), C01S(H01t,H01u),
 C01U(H01w,H01x), C01X(H01z,Ha), C020(H02a,H02b), C021(H02c,H02d), C022(H02e,
 H02f)
2.d Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01I(H01I), C01L(H01L), C01T(H01v), C(H), C01W(H01y), C01Y(H01),
 C01Z(H1), C023(H023), C024(H024)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo01 Mo -0.05187(3) 0.11200(3) 0.50181(2) 0.01885(8) Uani 1 1 d . . . . .
Mo02 Mo 0.20024(3) 0.19345(3) 0.39114(2) 0.02147(8) Uani 1 1 d . . . . .
Mo03 Mo 0.36009(4) -0.00384(3) -0.06014(2) 0.02504(9) Uani 1 1 d . . . . .
Mo04 Mo -0.03281(4) -0.02373(3) 0.33182(2) 0.02394(9) Uani 1 1 d . . . . .
Mo05 Mo 0.26636(3) 0.11132(3) 0.54613(2) 0.02621(9) Uani 1 1 d . . . . .
Mo06 Mo 0.30976(4) -0.02624(3) 0.09715(2) 0.03309(10) Uani 1 1 d . . . . .
Mo07 Mo 0.56651(4) 0.21958(3) 0.02531(2) 0.03218(10) Uani 1 1 d . . . . .
Mo08 Mo 0.51918(5) 0.20076(3) 0.18604(2) 0.03720(11) Uani 1 1 d . . . . .
Co09 Co 0.09010(6) 0.42741(4) 0.41126(3) 0.02313(12) Uani 1 1 d . . . . .
O00A O 0.0022(3) 0.1326(2) 0.41419(16) 0.0220(6) Uani 1 1 d . . . . .
O00B O 0.1614(3) 0.0243(2) 0.59393(16) 0.0239(6) Uani 1 1 d . . . . .
O00C O -0.1015(3) 0.0052(2) 0.54006(16) 0.0231(6) Uani 1 1 d . . . . .
O00D O 0.2975(3) -0.1043(2) -0.01281(18) 0.0310(7) Uani 1 1 d . . . . .
O00E O 0.5026(3) 0.0981(2) -0.07306(18) 0.0312(7) Uani 1 1 d . . . . .
O00F O 0.4581(3) 0.0792(2) 0.05343(17) 0.0294(7) Uani 1 1 d . . . . .
O00G O 0.0947(3) 0.1879(2) 0.56215(17) 0.0278(6) Uani 1 1 d . . . . .
O00H O -0.1649(3) 0.1867(3) 0.52608(19) 0.0319(7) Uani 1 1 d . . . . .
O00I O 0.1364(3) 0.0434(2) 0.32159(17) 0.0277(6) Uani 1 1 d . . . . .
O00J O 0.2838(3) 0.1704(2) 0.47029(18) 0.0285(6) Uani 1 1 d . . . . .
O00K O 0.1731(3) 0.3192(2) 0.43843(17) 0.0278(6) Uani 1 1 d . . . . .
O00L O 0.2330(3) 0.0568(3) -0.0550(2) 0.0386(8) Uani 1 1 d . . . . .
O00M O 0.3324(3) 0.2195(3) 0.3479(2) 0.0357(7) Uani 1 1 d . . . . .
O00N O -0.0212(4) -0.1515(3) 0.3029(2) 0.0384(8) Uani 1 1 d . . . . .
O00O O 0.3310(3) -0.0968(3) -0.15148(19) 0.0370(8) Uani 1 1 d . . . . .
O00P O 0.4219(4) 0.0687(3) 0.18589(19) 0.0402(8) Uani 1 1 d . . . . .
O00Q O 0.6256(4) 0.2647(3) 0.1279(2) 0.0402(8) Uani 1 1 d . . . . .
O00R O 0.4283(4) 0.2686(3) 0.0252(2) 0.0447(9) Uani 1 1 d . . . . .
O00S O -0.1362(4) -0.0179(3) 0.26245(19) 0.0398(8) Uani 1 1 d . . . . .
N00T N 0.0046(4) 0.2211(3) 0.1912(2) 0.0257(7) Uani 1 1 d . . . . .
N00U N 0.0947(4) 0.6271(3) 0.5613(2) 0.0259(7) Uani 1 1 d . . . . .
N00V N 0.0786(4) 0.2083(3) 0.2946(2) 0.0248(7) Uani 1 1 d . . . . .
N00W N 0.5534(4) 1.0968(3) 0.6753(2) 0.0298(8) Uani 1 1 d . . . . .
O00X O 0.3489(4) 0.2120(3) 0.6260(2) 0.0546(11) Uani 1 1 d . . . . .
N00Y N 0.0451(4) 0.3022(3) 0.3114(2) 0.0255(7) Uani 1 1 d . . . . .
O00Z O 0.6845(4) 0.2995(3) 0.0008(3) 0.0539(10) Uani 1 1 d . . . . .
N010 N -0.0026(4) 0.4816(3) 0.3294(2) 0.0324(8) Uani 1 1 d . . . . .
N011 N 0.1528(3) 0.5667(3) 0.5050(2) 0.0247(7) Uani 1 1 d . . . . .
N012 N 0.2926(3) 0.7191(3) 0.5639(2) 0.0243(7) Uani 1 1 d . . . . .
O013 O 0.2447(4) -0.1278(4) 0.1232(2) 0.0528(10) Uani 1 1 d . . . . .
O014 O 0.3927(5) 0.2620(3) 0.1872(2) 0.0537(10) Uani 1 1 d . . . . .
N015 N 0.1660(4) 0.2686(3) -0.0325(2) 0.0297(8) Uani 1 1 d . . . . .
H015 H 0.243942 0.246791 -0.017610 0.036 Uiso 1 1 calc R U . . .
N016 N 0.2898(4) 0.4922(3) 0.3960(2) 0.0289(8) Uani 1 1 d . . . . .
O017 O 0.6086(5) 0.2626(3) 0.2728(2) 0.0551(11) Uani 1 1 d . . . . .
O018 O 0.3786(4) 0.0352(4) 0.5228(3) 0.0515(11) Uani 1 1 d . . . . .
O019 O 0.1829(4) 0.0331(4) 0.0933(2) 0.0503(10) Uani 1 1 d . . . . .
O01A O 0.2875(4) 0.3772(4) -0.1208(2) 0.0554(11) Uani 1 1 d . . . . .
C01B C 0.0019(4) 0.3103(3) 0.2492(2) 0.0260(9) Uani 1 1 d . . . . .
C01C C 0.1799(4) 0.7175(3) 0.5952(3) 0.0268(9) Uani 1 1 d . . . . .
H01C H 0.165113 0.773366 0.635453 0.032 Uiso 1 1 calc R U . . .
C01D C 0.4029(4) 0.9122(3) 0.6392(3) 0.0284(9) Uani 1 1 d . . . . .
H01A H 0.382216 0.905971 0.685873 0.034 Uiso 1 1 calc R U . . .
H01B H 0.336747 0.941140 0.620886 0.034 Uiso 1 1 calc R U . . .
O01E O 0.6903(5) 1.3060(3) 0.7721(3) 0.0643(12) Uani 1 1 d . . . . .
C01F C 0.2712(4) 0.6234(3) 0.5076(2) 0.0255(8) Uani 1 1 d . . . . .
C01G C -0.0376(5) 0.4096(4) 0.2576(3) 0.0307(9) Uani 1 1 d . . . . .
C01H C 0.4093(4) 0.8072(4) 0.5822(3) 0.0361(11) Uani 1 1 d . . . . .
H01D H 0.426850 0.817058 0.536138 0.043 Uiso 1 1 calc R U . . .
H01E H 0.484760 0.786502 0.599822 0.043 Uiso 1 1 calc R U . . .
C01I C 0.0530(5) 0.1600(3) 0.2215(2) 0.0286(9) Uani 1 1 d . . . . .
H01I H 0.066376 0.093398 0.194620 0.034 Uiso 1 1 calc R U . . .
C01J C -0.0250(5) 0.1943(4) 0.1097(2) 0.0337(10) Uani 1 1 d . . . . .
H01F H -0.106486 0.213587 0.098715 0.040 Uiso 1 1 calc R U . . .
H01G H -0.037552 0.118748 0.083131 0.040 Uiso 1 1 calc R U . . .
C01K C 0.3574(5) 0.5795(3) 0.4534(3) 0.0310(10) Uani 1 1 d . . . . .
C01L C 0.3568(5) 0.4428(4) 0.3434(3) 0.0400(12) Uani 1 1 d . . . . .
H01L H 0.310659 0.382675 0.303121 0.048 Uiso 1 1 calc R U . . .
C01M C 0.5284(6) 1.1443(4) 0.7544(3) 0.0474(13) Uani 1 1 d . . . . .
H01H H 0.584004 1.124366 0.786685 0.057 Uiso 1 1 calc R U . . .
H01J H 0.436467 1.117648 0.757756 0.057 Uiso 1 1 calc R U . . .
C01N C 0.0526(5) 0.2251(4) -0.0001(3) 0.0339(10) Uani 1 1 d . . . . .
H01K H 0.026890 0.148758 -0.025426 0.041 Uiso 1 1 calc R U . . .
H01M H -0.022803 0.253014 -0.008482 0.041 Uiso 1 1 calc R U . . .
C01O C 0.1383(6) 0.2229(4) -0.1169(3) 0.0396(11) Uani 1 1 d . . . . .
H01N H 0.121053 0.146423 -0.135334 0.048 Uiso 1 1 calc R U . . .
H01O H 0.060725 0.242072 -0.133786 0.048 Uiso 1 1 calc R U . . .
C01Q C 0.5426(5) 0.9812(4) 0.6496(3) 0.0399(12) Uani 1 1 d . . . . .
H01P H 0.599424 0.968400 0.685582 0.048 Uiso 1 1 calc R U . . .
H01Q H 0.576750 0.958426 0.602251 0.048 Uiso 1 1 calc R U . . .
C01R C 0.0887(5) 0.2532(4) 0.0829(3) 0.0342(10) Uani 1 1 d . . . . .
H01R H 0.102486 0.328907 0.109676 0.041 Uiso 1 1 calc R U . . .
H01S H 0.170045 0.232908 0.092482 0.041 Uiso 1 1 calc R U . . .
C01S C 0.6891(6) 1.1493(5) 0.6674(4) 0.0570(17) Uani 1 1 d . . . . .
H01T H 0.755519 1.131268 0.694959 0.068 Uiso 1 1 calc R U . . .
H01U H 0.700924 1.123545 0.614997 0.068 Uiso 1 1 calc R U . . .
C01T C -0.0364(6) 0.5739(4) 0.3461(3) 0.0465(13) Uani 1 1 d . . . . .
H01V H -0.014977 0.622664 0.395217 0.056 Uiso 1 1 calc R U . . .
C01U C 0.2005(6) 0.3868(4) -0.0050(3) 0.0452(13) Uani 1 1 d . . . . .
H01W H 0.225346 0.416490 0.049010 0.054 Uiso 1 1 calc R U . . .
H01X H 0.123996 0.411190 -0.016962 0.054 Uiso 1 1 calc R U . . .
C C -0.1019(8) 0.6003(5) 0.2934(4) 0.0635(19) Uani 1 1 d . . . . .
H H -0.123330 0.665640 0.306485 0.076 Uiso 1 1 calc R U . . .
C01W C -0.1025(7) 0.4295(5) 0.2020(3) 0.0529(15) Uani 1 1 d . . . . .
H01Y H -0.124223 0.379374 0.153314 0.063 Uiso 1 1 calc R U . . .
C01X C 0.2574(7) 0.2662(5) -0.1465(3) 0.0526(14) Uani 1 1 d . . . . .
H01Z H 0.333387 0.243945 -0.131069 0.063 Uiso 1 1 calc R U . . .
HA H 0.240669 0.237017 -0.200850 0.063 Uiso 1 1 calc R U . . .
C01Y C 0.4927(6) 0.4771(5) 0.3460(4) 0.0588(18) Uani 1 1 d . . . . .
H01 H 0.536361 0.440956 0.308119 0.071 Uiso 1 1 calc R U . . .
C01Z C 0.4918(5) 0.6159(5) 0.4605(4) 0.0576(18) Uani 1 1 d . . . . .
H1 H 0.536346 0.674539 0.502291 0.069 Uiso 1 1 calc R U . . .
C020 C 0.3143(7) 0.4233(5) -0.0415(4) 0.0553(15) Uani 1 1 d . . . . .
H02A H 0.332594 0.499664 -0.025462 0.066 Uiso 1 1 calc R U . . .
H02B H 0.392979 0.405381 -0.024723 0.066 Uiso 1 1 calc R U . . .
C021 C 0.5587(7) 1.2632(5) 0.7800(5) 0.069(2) Uani 1 1 d . . . . .
H02C H 0.496706 1.282843 0.750854 0.082 Uiso 1 1 calc R U . . .
H02D H 0.546730 1.293339 0.832166 0.082 Uiso 1 1 calc R U . . .
C022 C 0.7079(8) 1.2658(5) 0.6961(4) 0.0681(19) Uani 1 1 d . . . . .
H02E H 0.796455 1.297998 0.690795 0.082 Uiso 1 1 calc R U . . .
H02F H 0.644629 1.283990 0.666673 0.082 Uiso 1 1 calc R U . . .
C023 C 0.5612(6) 0.5653(5) 0.4057(4) 0.068(2) Uani 1 1 d . . . . .
H023 H 0.652097 0.590413 0.409024 0.082 Uiso 1 1 calc R U . . .
C024 C -0.1347(9) 0.5270(6) 0.2209(4) 0.072(2) Uani 1 1 d . . . . .
H024 H -0.178599 0.542823 0.184352 0.087 Uiso 1 1 calc R U . . .
O1 O 0.8780(7) 1.3779(6) 0.9135(4) 0.098(2) Uani 1 1 d G . . . .
H1A H 0.845770 1.384205 0.874253 0.147 Uiso 1 1 d G U . . .
H1B H 0.817309 1.333395 0.920875 0.147 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo01 Mo04 3.1923(5) . ?
Mo01 O00A 1.915(3) . ?
Mo01 O00B 2.166(3) 2_556 ?
Mo01 O00C 2.471(3) 2_556 ?
Mo01 O00C 1.887(3) . ?
Mo01 O00G 1.748(3) . ?
Mo01 O00H 1.699(3) . ?
Mo02 O00A 2.203(3) . ?
Mo02 O00I 1.987(3) . ?
Mo02 O00J 1.867(3) . ?
Mo02 O00K 1.752(3) . ?
Mo02 O00M 1.697(3) . ?
Mo02 N00V 2.280(4) . ?
Mo03 Mo07 3.2031(6) . ?
Mo03 O00D 1.962(3) . ?
Mo03 O00E 1.935(3) . ?
Mo03 O00F 2.353(3) 2_655 ?
Mo03 O00F 2.151(3) . ?
Mo03 O00L 1.693(3) . ?
Mo03 O00O 1.740(3) . ?
Mo04 O00A 2.132(3) . ?
Mo04 O00B 2.022(3) 2_556 ?
Mo04 O00I 1.880(3) . ?
Mo04 O00N 1.698(3) . ?
Mo04 O00S 1.698(3) . ?
Mo05 O00B 1.980(3) . ?
Mo05 O00C 2.225(3) 2_556 ?
Mo05 O00G 2.237(3) . ?
Mo05 O00J 1.922(3) . ?
Mo05 O00X 1.701(4) . ?
Mo05 O018 1.704(4) . ?
Mo06 O00D 1.993(3) . ?
Mo06 O00E 2.361(3) 2_655 ?
Mo06 O00F 2.326(3) . ?
Mo06 O00P 1.887(4) . ?
Mo06 O013 1.700(4) . ?
Mo06 O019 1.700(4) . ?
Mo07 O00D 2.302(3) 2_655 ?
Mo07 O00E 2.004(3) . ?
Mo07 O00F 2.315(3) . ?
Mo07 O00Q 1.872(4) . ?
Mo07 O00R 1.708(4) . ?
Mo07 O00Z 1.697(4) . ?
Mo08 O00F 2.470(3) . ?
Mo08 O00O 2.302(3) 2_655 ?
Mo08 O00P 1.916(4) . ?
Mo08 O00Q 1.939(4) . ?
Mo08 O014 1.700(4) . ?
Mo08 O017 1.693(4) . ?
Co09 O00K 2.078(3) . ?
Co09 N00U 2.095(4) 2_566 ?
Co09 N00Y 2.036(4) . ?
Co09 N010 2.224(4) . ?
Co09 N011 2.076(3) . ?
Co09 N016 2.176(4) . ?
N00T C01B 1.350(6) . ?
N00T C01I 1.344(6) . ?
N00T C01J 1.480(5) . ?
N00U N011 1.374(5) . ?
N00U C01C 1.302(6) . ?
N00V N00Y 1.352(5) . ?
N00V C01I 1.312(6) . ?
N00W C01M 1.496(7) . ?
N00W C01Q 1.485(6) . ?
N00W C01S 1.500(6) . ?
N00Y C01B 1.305(6) . ?
N010 C01G 1.364(6) . ?
N010 C01T 1.334(6) . ?
N011 C01F 1.312(5) . ?
N012 C01C 1.352(6) . ?
N012 C01F 1.352(5) . ?
N012 C01H 1.467(5) . ?
N015 H015 0.9800 . ?
N015 C01N 1.495(6) . ?
N015 C01O 1.507(6) . ?
N015 C01U 1.497(6) . ?
N016 C01K 1.343(6) . ?
N016 C01L 1.330(6) . ?
O01A C01X 1.407(8) . ?
O01A C020 1.418(8) . ?
C01B C01G 1.477(6) . ?
C01C H01C 0.9300 . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01D C01H 1.501(6) . ?
C01D C01Q 1.532(6) . ?
O01E C021 1.420(8) . ?
O01E C022 1.411(9) . ?
C01F C01K 1.465(6) . ?
C01G C01W 1.370(7) . ?
C01H H01D 0.9700 . ?
C01H H01E 0.9700 . ?
C01I H01I 0.9300 . ?
C01J H01F 0.9700 . ?
C01J H01G 0.9700 . ?
C01J C01R 1.528(7) . ?
C01K C01Z 1.369(7) . ?
C01L H01L 0.9300 . ?
C01L C01Y 1.391(7) . ?
C01M H01H 0.9700 . ?
C01M H01J 0.9700 . ?
C01M C021 1.510(9) . ?
C01N H01K 0.9700 . ?
C01N H01M 0.9700 . ?
C01N C01R 1.511(6) . ?
C01O H01N 0.9700 . ?
C01O H01O 0.9700 . ?
C01O C01X 1.505(8) . ?
C01Q H01P 0.9700 . ?
C01Q H01Q 0.9700 . ?
C01R H01R 0.9700 . ?
C01R H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01S H01U 0.9700 . ?
C01S C022 1.483(9) . ?
C01T H01V 0.9300 . ?
C01T C 1.383(8) . ?
C01U H01W 0.9700 . ?
C01U H01X 0.9700 . ?
C01U C020 1.509(9) . ?
C H 0.9300 . ?
C C024 1.379(10) . ?
C01W H01Y 0.9300 . ?
C01W C024 1.390(9) . ?
C01X H01Z 0.9700 . ?
C01X HA 0.9700 . ?
C01Y H01 0.9300 . ?
C01Y C023 1.372(9) . ?
C01Z H1 0.9300 . ?
C01Z C023 1.379(8) . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?
C022 H02E 0.9700 . ?
C022 H02F 0.9700 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8501 . ?

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
O00A Mo01 Mo04 40.40(8) . . ?
O00A Mo01 O00B 73.12(11) . 2_556 ?
O00A Mo01 O00C 75.54(10) . 2_556 ?
O00B Mo01 Mo04 38.70(8) 2_556 . ?
O00B Mo01 O00C 73.55(10) 2_556 2_556 ?
O00C Mo01 Mo04 101.60(9) . . ?
O00C Mo01 Mo04 54.34(7) 2_556 . ?
O00C Mo01 O00A 141.60(12) . . ?
O00C Mo01 O00B 75.38(12) . 2_556 ?
O00C Mo01 O00C 74.92(12) . 2_556 ?
O00G Mo01 Mo04 118.54(10) . . ?
O00G Mo01 O00A 96.42(13) . . ?
O00G Mo01 O00B 151.77(13) . 2_556 ?
O00G Mo01 O00C 101.13(13) . . ?
O00G Mo01 O00C 78.49(12) . 2_556 ?
O00H Mo01 Mo04 122.74(11) . . ?
O00H Mo01 O00A 103.59(14) . . ?
O00H Mo01 O00B 102.77(14) . 2_556 ?
O00H Mo01 O00C 104.30(14) . . ?
O00H Mo01 O00C 176.31(14) . 2_556 ?
O00H Mo01 O00G 105.19(16) . . ?
O00A Mo02 N00V 82.42(12) . . ?
O00I Mo02 O00A 72.07(11) . . ?
O00I Mo02 N00V 78.11(12) . . ?
O00J Mo02 O00A 91.79(12) . . ?
O00J Mo02 O00I 97.97(13) . . ?
O00J Mo02 N00V 173.77(13) . . ?
O00K Mo02 O00A 85.66(13) . . ?
O00K Mo02 O00I 151.31(13) . . ?
O00K Mo02 O00J 100.66(14) . . ?
O00K Mo02 N00V 81.28(13) . . ?
O00M Mo02 O00A 163.69(14) . . ?
O00M Mo02 O00I 95.11(15) . . ?
O00M Mo02 O00J 100.13(15) . . ?
O00M Mo02 O00K 102.82(16) . . ?
O00M Mo02 N00V 85.12(15) . . ?
O00D Mo03 Mo07 123.85(9) . . ?
O00D Mo03 O00F 77.64(13) . . ?
O00D Mo03 O00F 76.84(12) . 2_655 ?
O00E Mo03 Mo07 36.30(10) . . ?
O00E Mo03 O00D 149.58(13) . . ?
O00E Mo03 O00F 79.18(13) . . ?
O00E Mo03 O00F 78.48(12) . 2_655 ?
O00F Mo03 Mo07 85.91(8) 2_655 . ?
O00F Mo03 Mo07 46.25(8) . . ?
O00F Mo03 O00F 75.47(13) . 2_655 ?
O00L Mo03 Mo07 90.72(13) . . ?
O00L Mo03 O00D 101.05(16) . . ?
O00L Mo03 O00E 101.67(16) . . ?
O00L Mo03 O00F 173.97(15) . 2_655 ?
O00L Mo03 O00F 98.60(15) . . ?
O00L Mo03 O00O 104.24(17) . . ?
O00O Mo03 Mo07 133.84(12) . . ?
O00O Mo03 O00D 96.18(15) . . ?
O00O Mo03 O00E 97.55(16) . . ?
O00O Mo03 O00F 157.10(14) . . ?
O00O Mo03 O00F 81.66(13) . 2_655 ?
O00A Mo04 Mo01 35.60(7) . . ?
O00B Mo04 Mo01 42.04(8) 2_556 . ?
O00B Mo04 O00A 71.85(11) 2_556 . ?
O00I Mo04 Mo01 101.37(9) . . ?
O00I Mo04 O00A 75.74(12) . . ?
O00I Mo04 O00B 143.32(13) . 2_556 ?
O00N Mo04 Mo01 122.43(12) . . ?
O00N Mo04 O00A 152.18(14) . . ?
O00N Mo04 O00B 99.46(15) . 2_556 ?
O00N Mo04 O00I 101.24(15) . . ?
O00N Mo04 O00S 105.49(18) . . ?
O00S Mo04 Mo01 118.79(13) . . ?
O00S Mo04 O00A 101.99(15) . . ?
O00S Mo04 O00B 98.87(15) . 2_556 ?
O00S Mo04 O00I 104.29(16) . . ?
O00B Mo05 O00C 72.29(11) . 2_556 ?
O00B Mo05 O00G 81.56(11) . . ?
O00C Mo05 O00G 75.37(11) 2_556 . ?
O00J Mo05 O00B 151.59(12) . . ?
O00J Mo05 O00C 81.55(12) . 2_556 ?
O00J Mo05 O00G 81.27(12) . . ?
O00X Mo05 O00B 97.55(16) . . ?
O00X Mo05 O00C 160.96(18) . 2_556 ?
O00X Mo05 O00G 87.41(18) . . ?
O00X Mo05 O00J 104.10(16) . . ?
O00X Mo05 O018 102.0(2) . . ?
O018 Mo05 O00B 95.02(15) . . ?
O018 Mo05 O00C 94.99(18) . 2_556 ?
O018 Mo05 O00G 170.33(18) . . ?
O018 Mo05 O00J 98.16(16) . . ?
O00D Mo06 O00E 70.87(12) . 2_655 ?
O00D Mo06 O00F 72.99(12) . . ?
O00F Mo06 O00E 71.30(11) . 2_655 ?
O00P Mo06 O00D 145.59(15) . . ?
O00P Mo06 O00E 83.21(14) . 2_655 ?
O00P Mo06 O00F 77.55(14) . . ?
O013 Mo06 O00D 100.01(18) . . ?
O013 Mo06 O00E 88.04(17) . 2_655 ?
O013 Mo06 O00F 159.32(17) . . ?
O013 Mo06 O00P 101.34(19) . . ?
O013 Mo06 O019 104.5(2) . . ?
O019 Mo06 O00D 97.05(17) . . ?
O019 Mo06 O00E 164.20(16) . 2_655 ?
O019 Mo06 O00F 95.79(17) . . ?
O019 Mo06 O00P 103.30(18) . . ?
O00D Mo07 Mo03 78.61(8) 2_655 . ?
O00D Mo07 O00F 71.56(11) 2_655 . ?
O00E Mo07 Mo03 34.87(9) . . ?
O00E Mo07 O00D 71.98(12) . 2_655 ?
O00E Mo07 O00F 73.95(12) . . ?
O00F Mo07 Mo03 42.16(8) . . ?
O00Q Mo07 Mo03 119.93(11) . . ?
O00Q Mo07 O00D 84.40(14) . 2_655 ?
O00Q Mo07 O00E 147.62(14) . . ?
O00Q Mo07 O00F 77.79(13) . . ?
O00R Mo07 Mo03 83.58(13) . . ?
O00R Mo07 O00D 161.89(15) . 2_655 ?
O00R Mo07 O00E 95.06(16) . . ?
O00R Mo07 O00F 93.01(15) . . ?
O00R Mo07 O00Q 101.94(18) . . ?
O00Z Mo07 Mo03 135.81(15) . . ?
O00Z Mo07 O00D 89.67(17) . 2_655 ?
O00Z Mo07 O00E 100.97(18) . . ?
O00Z Mo07 O00F 161.23(17) . . ?
O00Z Mo07 O00Q 100.72(19) . . ?
O00Z Mo07 O00R 105.5(2) . . ?
O00O Mo08 O00F 69.28(11) 2_655 . ?
O00P Mo08 O00F 73.48(13) . . ?
O00P Mo08 O00O 78.39(14) . 2_655 ?
O00P Mo08 O00Q 143.46(15) . . ?
O00Q Mo08 O00F 72.79(13) . . ?
O00Q Mo08 O00O 76.92(14) . 2_655 ?
O014 Mo08 O00F 95.73(16) . . ?
O014 Mo08 O00O 164.91(16) . 2_655 ?
O014 Mo08 O00P 99.4(2) . . ?
O014 Mo08 O00Q 97.52(19) . . ?
O017 Mo08 O00F 158.84(17) . . ?
O017 Mo08 O00O 89.60(17) . 2_655 ?
O017 Mo08 O00P 104.45(19) . . ?
O017 Mo08 O00Q 101.9(2) . . ?
O017 Mo08 O014 105.3(2) . . ?
O00K Co09 N00U 92.79(13) . 2_566 ?
O00K Co09 N010 152.30(14) . . ?
O00K Co09 N016 85.48(13) . . ?
N00U Co09 N010 91.90(15) 2_566 . ?
N00U Co09 N016 173.66(15) 2_566 . ?
N00Y Co09 O00K 79.34(13) . . ?
N00Y Co09 N00U 89.25(15) . 2_566 ?
N00Y Co09 N010 73.43(14) . . ?
N00Y Co09 N011 171.62(14) . . ?
N00Y Co09 N016 96.40(14) . . ?
N011 Co09 O00K 104.25(13) . . ?
N011 Co09 N00U 98.06(14) . 2_566 ?
N011 Co09 N010 102.09(14) . . ?
N011 Co09 N016 76.52(14) . . ?
N016 Co09 N010 92.46(15) . . ?
Mo01 O00A Mo02 130.49(14) . . ?
Mo01 O00A Mo04 104.00(12) . . ?
Mo04 O00A Mo02 97.43(11) . . ?
Mo04 O00B Mo01 99.25(12) 2_556 2_556 ?
Mo05 O00B Mo01 102.38(12) . 2_556 ?
Mo05 O00B Mo04 144.84(16) . 2_556 ?
Mo01 O00C Mo01 105.08(12) . 2_556 ?
Mo01 O00C Mo05 103.37(13) . 2_556 ?
Mo05 O00C Mo01 91.41(10) 2_556 2_556 ?
Mo03 O00D Mo06 109.40(15) . . ?
Mo03 O00D Mo07 110.82(15) . 2_655 ?
Mo06 O00D Mo07 105.41(13) . 2_655 ?
Mo03 O00E Mo06 109.85(14) . 2_655 ?
Mo03 O00E Mo07 108.83(15) . . ?
Mo07 O00E Mo06 102.95(13) . 2_655 ?
Mo03 O00F Mo03 104.53(13) . 2_655 ?
Mo03 O00F Mo06 92.19(12) . . ?
Mo03 O00F Mo07 91.59(12) . . ?
Mo03 O00F Mo08 163.70(15) . . ?
Mo03 O00F Mo08 91.77(10) 2_655 . ?
Mo06 O00F Mo03 97.71(11) . 2_655 ?
Mo06 O00F Mo08 85.53(10) . . ?
Mo07 O00F Mo03 97.73(12) . 2_655 ?
Mo07 O00F Mo06 162.63(15) . . ?
Mo07 O00F Mo08 86.09(10) . . ?
Mo01 O00G Mo05 114.73(15) . . ?
Mo04 O00I Mo02 114.76(14) . . ?
Mo02 O00J Mo05 147.66(17) . . ?
Mo02 O00K Co09 137.11(17) . . ?
Mo03 O00O Mo08 117.27(16) . 2_655 ?
Mo06 O00P Mo08 117.88(18) . . ?
Mo07 O00Q Mo08 118.03(18) . . ?
C01B N00T C01J 129.7(4) . . ?
C01I N00T C01B 106.0(4) . . ?
C01I N00T C01J 124.0(4) . . ?
N011 N00U Co09 124.2(3) . 2_566 ?
C01C N00U Co09 128.8(3) . 2_566 ?
C01C N00U N011 106.8(3) . . ?
N00Y N00V Mo02 114.6(3) . . ?
C01I N00V Mo02 136.9(3) . . ?
C01I N00V N00Y 106.8(3) . . ?
C01M N00W C01S 109.9(4) . . ?
C01Q N00W C01M 112.9(4) . . ?
C01Q N00W C01S 108.6(4) . . ?
N00V N00Y Co09 127.4(3) . . ?
C01B N00Y Co09 122.4(3) . . ?
C01B N00Y N00V 108.8(4) . . ?
C01G N010 Co09 116.1(3) . . ?
C01T N010 Co09 125.5(4) . . ?
C01T N010 C01G 118.1(4) . . ?
N00U N011 Co09 136.2(3) . . ?
C01F N011 Co09 115.3(3) . . ?
C01F N011 N00U 107.4(3) . . ?
C01C N012 C01F 104.9(3) . . ?
C01C N012 C01H 128.3(4) . . ?
C01F N012 C01H 126.7(4) . . ?
C01N N015 H015 107.6 . . ?
C01N N015 C01O 110.8(4) . . ?
C01N N015 C01U 113.4(4) . . ?
C01O N015 H015 107.6 . . ?
C01U N015 H015 107.6 . . ?
C01U N015 C01O 109.5(4) . . ?
C01K N016 Co09 115.2(3) . . ?
C01L N016 Co09 125.6(3) . . ?
C01L N016 C01K 117.9(4) . . ?
C01X O01A C020 111.1(4) . . ?
N00T C01B C01G 135.6(4) . . ?
N00Y C01B N00T 108.6(4) . . ?
N00Y C01B C01G 115.8(4) . . ?
N00U C01C N012 110.9(4) . . ?
N00U C01C H01C 124.6 . . ?
N012 C01C H01C 124.6 . . ?
H01A C01D H01B 109.0 . . ?
C01H C01D H01A 111.0 . . ?
C01H C01D H01B 111.0 . . ?
C01H C01D C01Q 103.6(4) . . ?
C01Q C01D H01A 111.0 . . ?
C01Q C01D H01B 111.0 . . ?
C022 O01E C021 109.9(5) . . ?
N011 C01F N012 110.0(4) . . ?
N011 C01F C01K 120.0(4) . . ?
N012 C01F C01K 130.0(4) . . ?
N010 C01G C01B 111.4(4) . . ?
N010 C01G C01W 122.7(5) . . ?
C01W C01G C01B 125.9(5) . . ?
N012 C01H C01D 117.6(4) . . ?
N012 C01H H01D 107.9 . . ?
N012 C01H H01E 107.9 . . ?
C01D C01H H01D 107.9 . . ?
C01D C01H H01E 107.9 . . ?
H01D C01H H01E 107.2 . . ?
N00T C01I H01I 125.1 . . ?
N00V C01I N00T 109.8(4) . . ?
N00V C01I H01I 125.1 . . ?
N00T C01J H01F 109.6 . . ?
N00T C01J H01G 109.6 . . ?
N00T C01J C01R 110.3(4) . . ?
H01F C01J H01G 108.1 . . ?
C01R C01J H01F 109.6 . . ?
C01R C01J H01G 109.6 . . ?
N016 C01K C01F 111.6(4) . . ?
N016 C01K C01Z 122.2(4) . . ?
C01Z C01K C01F 126.1(4) . . ?
N016 C01L H01L 118.6 . . ?
N016 C01L C01Y 122.9(5) . . ?
C01Y C01L H01L 118.6 . . ?
N00W C01M H01H 109.7 . . ?
N00W C01M H01J 109.7 . . ?
N00W C01M C021 110.0(5) . . ?
H01H C01M H01J 108.2 . . ?
C021 C01M H01H 109.7 . . ?
C021 C01M H01J 109.7 . . ?
N015 C01N H01K 109.3 . . ?
N015 C01N H01M 109.3 . . ?
N015 C01N C01R 111.4(4) . . ?
H01K C01N H01M 108.0 . . ?
C01R C01N H01K 109.3 . . ?
C01R C01N H01M 109.3 . . ?
N015 C01O H01N 110.0 . . ?
N015 C01O H01O 110.0 . . ?
H01N C01O H01O 108.4 . . ?
C01X C01O N015 108.5(4) . . ?
C01X C01O H01N 110.0 . . ?
C01X C01O H01O 110.0 . . ?
N00W C01Q C01D 115.9(4) . . ?
N00W C01Q H01P 108.3 . . ?
N00W C01Q H01Q 108.3 . . ?
C01D C01Q H01P 108.3 . . ?
C01D C01Q H01Q 108.3 . . ?
H01P C01Q H01Q 107.4 . . ?
C01J C01R H01R 110.1 . . ?
C01J C01R H01S 110.1 . . ?
C01N C01R C01J 108.2(4) . . ?
C01N C01R H01R 110.1 . . ?
C01N C01R H01S 110.1 . . ?
H01R C01R H01S 108.4 . . ?
N00W C01S H01T 109.5 . . ?
N00W C01S H01U 109.5 . . ?
H01T C01S H01U 108.0 . . ?
C022 C01S N00W 110.9(5) . . ?
C022 C01S H01T 109.5 . . ?
C022 C01S H01U 109.5 . . ?
N010 C01T H01V 118.6 . . ?
N010 C01T C 122.8(5) . . ?
C C01T H01V 118.6 . . ?
N015 C01U H01W 109.7 . . ?
N015 C01U H01X 109.7 . . ?
N015 C01U C020 109.7(5) . . ?
H01W C01U H01X 108.2 . . ?
C020 C01U H01W 109.7 . . ?
C020 C01U H01X 109.7 . . ?
C01T C H 120.9 . . ?
C024 C C01T 118.1(5) . . ?
C024 C H 120.9 . . ?
C01G C01W H01Y 121.1 . . ?
C01G C01W C024 117.8(6) . . ?
C024 C01W H01Y 121.1 . . ?
O01A C01X C01O 112.2(5) . . ?
O01A C01X H01Z 109.2 . . ?
O01A C01X HA 109.2 . . ?
C01O C01X H01Z 109.2 . . ?
C01O C01X HA 109.2 . . ?
H01Z C01X HA 107.9 . . ?
C01L C01Y H01 120.6 . . ?
C023 C01Y C01L 118.7(5) . . ?
C023 C01Y H01 120.6 . . ?
C01K C01Z H1 120.1 . . ?
C01K C01Z C023 119.9(5) . . ?
C023 C01Z H1 120.1 . . ?
O01A C020 C01U 112.6(5) . . ?
O01A C020 H02A 109.1 . . ?
O01A C020 H02B 109.1 . . ?
C01U C020 H02A 109.1 . . ?
C01U C020 H02B 109.1 . . ?
H02A C020 H02B 107.8 . . ?
O01E C021 C01M 112.0(6) . . ?
O01E C021 H02C 109.2 . . ?
O01E C021 H02D 109.2 . . ?
C01M C021 H02C 109.2 . . ?
C01M C021 H02D 109.2 . . ?
H02C C021 H02D 107.9 . . ?
O01E C022 C01S 111.0(6) . . ?
O01E C022 H02E 109.4 . . ?
O01E C022 H02F 109.4 . . ?
C01S C022 H02E 109.4 . . ?
C01S C022 H02F 109.4 . . ?
H02E C022 H02F 108.0 . . ?
C01Y C023 C01Z 118.4(5) . . ?
C01Y C023 H023 120.8 . . ?
C01Z C023 H023 120.8 . . ?
C C024 C01W 120.4(6) . . ?
C C024 H024 119.8 . . ?
C01W C024 H024 119.8 . . ?
H1A O1 H1B 104.5 . . ?

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
Mo01 Mo04 O00I Mo02 -25.21(15) . . . . ?
Mo02 N00V N00Y Co09 -0.3(4) . . . . ?
Mo02 N00V N00Y C01B 166.5(3) . . . . ?
Mo02 N00V C01I N00T -162.7(3) . . . . ?
Mo03 Mo07 O00Q Mo08 -20.4(2) . . . . ?
Mo04 Mo01 O00C Mo01 47.80(11) . . . 2_556 ?
Mo04 Mo01 O00C Mo05 -47.37(11) . . . 2_556 ?
Mo04 Mo01 O00G Mo05 -38.82(17) . . . . ?
Mo07 Mo03 O00O Mo08 74.7(2) . . . 2_655 ?
Co09 N00U N011 Co09 17.8(6) 2_566 . . . ?
Co09 N00U N011 C01F -175.2(3) 2_566 . . . ?
Co09 N00U C01C N012 174.7(3) 2_566 . . . ?
Co09 N00Y C01B N00T 168.7(3) . . . . ?
Co09 N00Y C01B C01G -11.6(5) . . . . ?
Co09 N010 C01G C01B -3.2(5) . . . . ?
Co09 N010 C01G C01W 176.1(5) . . . . ?
Co09 N010 C01T C -175.5(5) . . . . ?
Co09 N011 C01F N012 170.2(3) . . . . ?
Co09 N011 C01F C01K -9.6(5) . . . . ?
Co09 N016 C01K C01F -11.3(5) . . . . ?
Co09 N016 C01K C01Z 164.8(5) . . . . ?
Co09 N016 C01L C01Y -165.2(5) . . . . ?
O00A Mo01 O00C Mo01 40.9(2) . . . 2_556 ?
O00A Mo01 O00C Mo05 -54.3(2) . . . 2_556 ?
O00A Mo01 O00G Mo05 -74.61(16) . . . . ?
O00A Mo02 O00J Mo05 8.1(3) . . . . ?
O00A Mo02 O00K Co09 -89.4(2) . . . . ?
O00A Mo04 O00I Mo02 -0.29(14) . . . . ?
O00B Mo01 O00C Mo01 76.54(12) 2_556 . . 2_556 ?
O00B Mo01 O00C Mo05 -18.64(11) 2_556 . . 2_556 ?
O00B Mo01 O00G Mo05 -8.7(3) 2_556 . . . ?
O00B Mo04 O00I Mo02 -28.7(3) 2_556 . . . ?
O00C Mo01 O00C Mo01 0.0 2_556 . . 2_556 ?
O00C Mo01 O00C Mo05 -95.18(14) 2_556 . . 2_556 ?
O00C Mo01 O00G Mo05 -0.83(13) 2_556 . . . ?
O00C Mo01 O00G Mo05 71.08(16) . . . . ?
O00D Mo03 O00O Mo08 -77.07(19) . . . 2_655 ?
O00D Mo06 O00P Mo08 53.5(3) . . . . ?
O00D Mo07 O00Q Mo08 -93.8(2) 2_655 . . . ?
O00E Mo03 O00O Mo08 75.72(19) . . . 2_655 ?
O00E Mo06 O00P Mo08 94.2(2) 2_655 . . . ?
O00E Mo07 O00Q Mo08 -51.1(4) . . . . ?
O00F Mo03 O00O Mo08 -4.3(5) . . . 2_655 ?
O00F Mo03 O00O Mo08 -1.39(17) 2_655 . . 2_655 ?
O00F Mo06 O00P Mo08 21.97(18) . . . . ?
O00F Mo07 O00Q Mo08 -21.46(18) . . . . ?
O00G Mo01 O00C Mo01 -74.71(14) . . . 2_556 ?
O00G Mo01 O00C Mo05 -169.89(13) . . . 2_556 ?
O00H Mo01 O00C Mo01 176.28(14) . . . 2_556 ?
O00H Mo01 O00C Mo05 81.10(16) . . . 2_556 ?
O00H Mo01 O00G Mo05 179.39(15) . . . . ?
O00I Mo02 O00J Mo05 -64.1(4) . . . . ?
O00I Mo02 O00K Co09 -50.8(4) . . . . ?
O00J Mo02 O00K Co09 179.6(2) . . . . ?
O00K Mo02 O00J Mo05 94.0(4) . . . . ?
O00L Mo03 O00O Mo08 179.85(18) . . . 2_655 ?
O00M Mo02 O00J Mo05 -160.8(3) . . . . ?
O00M Mo02 O00K Co09 76.5(3) . . . . ?
O00N Mo04 O00I Mo02 -151.91(17) . . . . ?
O00R Mo07 O00Q Mo08 69.1(2) . . . . ?
O00S Mo04 O00I Mo02 98.72(19) . . . . ?
N00T C01B C01G N010 -171.3(5) . . . . ?
N00T C01B C01G C01W 9.4(9) . . . . ?
N00T C01J C01R C01N -178.9(4) . . . . ?
N00U N011 C01F N012 0.1(5) . . . . ?
N00U N011 C01F C01K -179.7(4) . . . . ?
N00V Mo02 O00K Co09 -6.4(2) . . . . ?
N00V N00Y C01B N00T 1.0(5) . . . . ?
N00V N00Y C01B C01G -179.2(4) . . . . ?
N00W C01M C021 O01E -55.9(8) . . . . ?
N00W C01S C022 O01E 58.6(8) . . . . ?
N00Y N00V C01I N00T 0.3(5) . . . . ?
N00Y C01B C01G N010 9.0(6) . . . . ?
N00Y C01B C01G C01W -170.3(5) . . . . ?
O00Z Mo07 O00Q Mo08 177.6(2) . . . . ?
N010 C01G C01W C024 -0.9(10) . . . . ?
N010 C01T C C024 0.8(12) . . . . ?
N011 N00U C01C N012 -0.5(5) . . . . ?
N011 C01F C01K N016 14.1(6) . . . . ?
N011 C01F C01K C01Z -161.8(6) . . . . ?
N012 C01F C01K N016 -165.7(4) . . . . ?
N012 C01F C01K C01Z 18.5(9) . . . . ?
O013 Mo06 O00P Mo08 -179.1(2) . . . . ?
N015 C01N C01R C01J -172.7(4) . . . . ?
N015 C01O C01X O01A -59.1(6) . . . . ?
N015 C01U C020 O01A 55.6(6) . . . . ?
N016 C01K C01Z C023 3.2(10) . . . . ?
N016 C01L C01Y C023 0.5(11) . . . . ?
O019 Mo06 O00P Mo08 -71.1(2) . . . . ?
C01B N00T C01I N00V 0.3(5) . . . . ?
C01B N00T C01J C01R 74.6(6) . . . . ?
C01B C01G C01W C024 178.3(6) . . . . ?
C01C N00U N011 Co09 -166.8(3) . . . . ?
C01C N00U N011 C01F 0.2(5) . . . . ?
C01C N012 C01F N011 -0.4(5) . . . . ?
C01C N012 C01F C01K 179.4(5) . . . . ?
C01C N012 C01H C01D -4.2(7) . . . . ?
C01F N012 C01C N00U 0.6(5) . . . . ?
C01F N012 C01H C01D 170.3(4) . . . . ?
C01F C01K C01Z C023 178.7(6) . . . . ?
C01G N010 C01T C -1.7(9) . . . . ?
C01G C01W C024 C -0.1(12) . . . . ?
C01H N012 C01C N00U 175.9(4) . . . . ?
C01H N012 C01F N011 -175.9(4) . . . . ?
C01H N012 C01F C01K 3.9(8) . . . . ?
C01H C01D C01Q N00W 154.3(5) . . . . ?
C01I N00T C01B N00Y -0.8(5) . . . . ?
C01I N00T C01B C01G 179.5(5) . . . . ?
C01I N00T C01J C01R -98.9(5) . . . . ?
C01I N00V N00Y Co09 -167.7(3) . . . . ?
C01I N00V N00Y C01B -0.8(5) . . . . ?
C01J N00T C01B N00Y -175.2(4) . . . . ?
C01J N00T C01B C01G 5.1(8) . . . . ?
C01J N00T C01I N00V 175.1(4) . . . . ?
C01K N016 C01L C01Y 0.7(8) . . . . ?
C01K C01Z C023 C01Y -1.9(12) . . . . ?
C01L N016 C01K C01F -178.6(4) . . . . ?
C01L N016 C01K C01Z -2.5(8) . . . . ?
C01L C01Y C023 C01Z 0.2(12) . . . . ?
C01M N00W C01Q C01D 69.2(6) . . . . ?
C01M N00W C01S C022 -53.0(7) . . . . ?
C01N N015 C01O C01X -177.9(4) . . . . ?
C01N N015 C01U C020 -179.1(4) . . . . ?
C01O N015 C01N C01R 169.1(4) . . . . ?
C01O N015 C01U C020 -54.9(6) . . . . ?
C01Q N00W C01M C021 172.5(5) . . . . ?
C01Q N00W C01S C022 -176.9(6) . . . . ?
C01Q C01D C01H N012 174.9(4) . . . . ?
C01S N00W C01M C021 51.0(7) . . . . ?
C01S N00W C01Q C01D -168.6(5) . . . . ?
C01T N010 C01G C01B -177.5(5) . . . . ?
C01T N010 C01G C01W 1.8(8) . . . . ?
C01T C C024 C01W 0.2(13) . . . . ?
C01U N015 C01N C01R -67.3(5) . . . . ?
C01U N015 C01O C01X 56.3(6) . . . . ?
C01X O01A C020 C01U -57.5(7) . . . . ?
C020 O01A C01X C01O 59.5(7) . . . . ?
C021 O01E C022 C01S -62.0(8) . . . . ?
C022 O01E C021 C01M 61.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
