# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2055243'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;BoHai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Co Mo4 N6 O15'
_chemical_formula_sum            'C16 H15 Co Mo4 N6 O15'
_chemical_formula_weight         974.03
_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                   9.6083(10)
_cell_length_b                   12.3397(13)
_cell_length_c                   13.1345(14)
_cell_angle_alpha                106.969(2)
_cell_angle_beta                 108.150(2)
_cell_angle_gamma                105.806(2)
_cell_volume                     1297.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1164
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7517
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2900
_reflns_number_total             4603
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4603
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+8.8086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Rigid bond restraints
 C8, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Co1, Co1, Co1, Co1, O2, O2, O2, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 Co1, O2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C17, Mo01, O13, O11, O10, O15, O12, Mo03, Mo02, Mo04, O4, O2, O14, O7, O8, O9,
  O5, O6, Co1, O1, N1, C4, C3, C1, N3, C2, N2, H1, H3, C5, H2A, H2, C6, C10,
 H6A, C7, C9, H10, H7, C8, C11, C12, H11A, H11B, H17A, H17B, N4, H12A, H12B,
 H12C, H12D, H4, C13, O3, C14, N5, C15, C16, N6, H15, H16, H6
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
5. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C12(H12C,H12D), C11(H11A,H11B), C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), N3(H3), N4(H4), C16(H16), C1(H1), C15(H15), C2(H2A), C6(H6A),
 C7(H7), C9(H9), C10(H10)
;
_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
Mo01 Mo 0.16450(10) -0.04489(9) 0.55467(8) 0.0223(3) Uani 1 1 d . . . . .
Mo02 Mo 0.13627(11) 0.04258(9) 0.34482(8) 0.0259(3) Uani 1 1 d . . . . .
Mo03 Mo 0.18164(11) 0.21392(9) 0.71339(8) 0.0252(3) Uani 1 1 d . . . . .
Mo04 Mo 0.14954(12) 0.30982(9) 0.50240(9) 0.0286(3) Uani 1 1 d . . . . .
Co1 Co 0.0170(2) 0.3408(2) 0.91534(18) 0.0559(6) Uani 1 1 d . U . . .
O13 O 0.1366(8) 0.0410(7) 0.6923(6) 0.0283(12) Uani 1 1 d . . . . .
O7 O 0.0970(8) 0.1885(7) 0.3524(6) 0.0299(12) Uani 1 1 d . . . . .
O11 O 0.1087(8) -0.1899(7) 0.5566(6) 0.0297(14) Uani 1 1 d . . . . .
O10 O 0.0985(8) -0.1003(7) 0.3858(6) 0.0278(12) Uani 1 1 d . . . . .
O4 O 0.1410(9) 0.3266(7) 0.6485(7) 0.0354(13) Uani 1 1 d . . . . .
O15 O 0.1231(8) 0.1094(7) 0.5235(6) 0.0278(11) Uani 1 1 d . . . . .
O2 O 0.1450(10) 0.2662(7) 0.8340(7) 0.0403(12) Uani 1 1 d . U . . .
O3 O 0.8905(9) 1.2239(7) 0.9656(7) 0.040(2) Uani 1 1 d . . . . .
O14 O 0.3816(9) 0.2658(8) 0.7636(7) 0.0421(15) Uani 1 1 d . . . . .
O8 O 0.0741(9) -0.0267(7) 0.1999(7) 0.0354(16) Uani 1 1 d . . . . .
O9 O 0.3399(9) 0.1018(7) 0.4018(7) 0.0350(15) Uani 1 1 d . . . . .
O5 O 0.0973(10) 0.4205(8) 0.4709(8) 0.0440(17) Uani 1 1 d . . . . .
O12 O 0.3653(8) 0.0108(7) 0.6053(7) 0.0326(15) Uani 1 1 d . . . . .
O6 O 0.3514(9) 0.3673(8) 0.5507(7) 0.0417(16) Uani 1 1 d . . . . .
O1 O 0.1087(10) 0.4977(8) 0.8928(8) 0.0505(18) Uani 1 1 d . . . . .
N5 N 1.1860(12) 1.3968(9) 1.0816(8) 0.037(2) Uani 1 1 d . . . . .
N1 N -0.1713(13) 0.3105(10) 0.7704(10) 0.0470(19) Uani 1 1 d . . . . .
N2 N -0.3580(12) 0.2527(9) 0.5982(9) 0.044(2) Uani 1 1 d . . . . .
H2 H -0.447578 0.210719 0.536865 0.053 Uiso 1 1 calc R U . . .
N6 N 1.3767(12) 1.4506(10) 1.2502(9) 0.047(3) Uani 1 1 d . . . . .
H6 H 1.467119 1.490573 1.310941 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0374(15) 0.4897(11) 0.7929(12) 0.038(2) Uani 1 1 d . . . . .
C14 C 1.1376(13) 1.3169(11) 1.1306(10) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.1009(13) 0.5630(10) 0.7514(10) 0.053(3) Uani 1 1 d . . . . .
H3 H 0.039804 0.555032 0.683611 0.064 Uiso 1 1 calc R U . . .
N4 N 0.9172(13) 1.1462(11) 1.1041(11) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.979073 1.154052 1.171682 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9719(14) 1.2227(11) 1.0596(11) 0.036(3) Uani 1 1 d . . . . .
C3 C -0.1209(15) 0.3920(11) 0.7203(12) 0.041(3) Uani 1 1 d . . . . .
C16 C 1.3331(14) 1.4766(11) 1.1567(10) 0.038(3) Uani 1 1 d . . . . .
H16 H 1.395937 1.540443 1.145873 0.045 Uiso 1 1 calc R U . . .
C1 C -0.3147(16) 0.2293(12) 0.6926(12) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.377119 0.164354 0.702448 0.055 Uiso 1 1 calc R U . . .
C15 C 1.2564(14) 1.3517(12) 1.2339(11) 0.039(3) Uani 1 1 d . . . . .
H15 H 1.256355 1.314212 1.285864 0.046 Uiso 1 1 calc R U . . .
C2 C -0.2381(15) 0.3539(12) 0.6134(12) 0.043(3) Uani 1 1 d . . . . .
H2A H -0.237483 0.389710 0.560212 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2682(17) 0.6603(13) 0.8075(13) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.315(2) 0.7191(16) 0.7491(16) 0.078(5) Uani 1 1 d . . . . .
H6A H 0.243384 0.697899 0.672678 0.093 Uiso 1 1 calc R U . . .
C7 C 0.4749(17) 0.8181(14) 0.7974(14) 0.059(3) Uani 1 1 d . U . . .
H7 H 0.504063 0.865306 0.757904 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7557(15) 1.0489(12) 1.0431(13) 0.049(2) Uani 1 1 d . U . . .
H12A H 0.731146 1.018138 1.098190 0.058 Uiso 0.5 1 calc R U P A 1
H12B H 0.680165 1.084056 1.016398 0.058 Uiso 0.5 1 calc R U P A 1
H12C H 0.715467 1.040707 1.100833 0.058 Uiso 0.5 1 calc R U P B 2
H12D H 0.686866 1.073735 0.991718 0.058 Uiso 0.5 1 calc R U P B 2
C9 C 0.5414(19) 0.7770(16) 0.9642(15) 0.076(5) Uani 1 1 d . . . . .
H9 H 0.618536 0.794786 1.037335 0.092 Uiso 1 1 calc R U . . .
C11 C 0.738(5) 0.959(3) 0.955(4) 0.061(4) Uani 0.5 1 d . U P C 1
H11A H 0.829186 0.937281 0.978039 0.073 Uiso 0.5 1 calc R U P C 1
H11B H 0.737339 0.985655 0.892871 0.073 Uiso 0.5 1 calc R U P C 1
C10 C 0.379(2) 0.6817(17) 0.9178(15) 0.087(6) Uani 1 1 d . . . . .
H10 H 0.350654 0.637775 0.960178 0.105 Uiso 1 1 calc R U . . .
C8 C 0.5746(18) 0.8342(14) 0.9032(14) 0.057(3) Uani 1 1 d . U . . .
C17 C 0.746(5) 0.932(3) 0.975(4) 0.060(3) Uani 0.5 1 d . . P C 2
H17A H 0.806813 0.902826 1.027392 0.072 Uiso 0.5 1 calc R U P C 2
H17B H 0.795361 0.940958 0.922189 0.072 Uiso 0.5 1 calc R U P C 2


_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 O13 1.951(8) . ?
Mo01 O11 1.732(8) . ?
Mo01 O10 1.948(7) . ?
Mo01 O15 2.425(7) 2_556 ?
Mo01 O15 2.171(7) . ?
Mo01 O12 1.688(7) . ?
Mo02 O13 2.369(7) 2_556 ?
Mo02 O7 1.920(8) . ?
Mo02 O10 1.963(7) . ?
Mo02 O15 2.306(8) . ?
Mo02 O8 1.666(8) . ?
Mo02 O9 1.706(7) . ?
Mo03 O13 1.973(8) . ?
Mo03 O10 2.367(7) 2_556 ?
Mo03 O4 1.896(8) . ?
Mo03 O15 2.248(8) . ?
Mo03 O2 1.710(9) . ?
Mo03 O14 1.683(8) . ?
Mo04 O7 1.904(8) . ?
Mo04 O11 2.254(7) 2_556 ?
Mo04 O4 1.899(8) . ?
Mo04 O15 2.522(7) . ?
Mo04 O5 1.692(8) . ?
Mo04 O6 1.699(8) . ?
Co1 O2 2.089(10) . ?
Co1 O3 2.023(8) 1_445 ?
Co1 O1 2.045(9) . ?
Co1 N5 2.045(10) 1_445 ?
Co1 N1 2.027(11) . ?
O3 C13 1.245(14) . ?
O1 C4 1.236(15) . ?
N5 C14 1.381(14) . ?
N5 C16 1.322(14) . ?
N1 C3 1.413(16) . ?
N1 C1 1.312(15) . ?
N2 H2 0.8600 . ?
N2 C1 1.323(16) . ?
N2 C2 1.361(15) . ?
N6 H6 0.8600 . ?
N6 C16 1.330(15) . ?
N6 C15 1.340(15) . ?
C4 N3 1.296(16) . ?
C4 C3 1.450(17) . ?
C14 C13 1.480(16) . ?
C14 C15 1.325(16) . ?
N3 H3 0.8600 . ?
N3 C5 1.505(17) . ?
N4 H4 0.8600 . ?
N4 C13 1.325(15) . ?
N4 C12 1.463(15) . ?
C3 C2 1.342(17) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2A 0.9300 . ?
C5 C6 1.29(2) . ?
C5 C10 1.40(2) . ?
C6 H6A 0.9300 . ?
C6 C7 1.48(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.34(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.27(4) . ?
C12 C17 1.42(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.48(2) . ?
C9 C8 1.27(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C8 1.64(4) . ?
C10 H10 0.9300 . ?
C8 C17 1.53(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 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
O13 Mo01 O15 77.0(3) . . ?
O13 Mo01 O15 77.9(3) . 2_556 ?
O11 Mo01 O13 97.5(3) . . ?
O11 Mo01 O10 97.2(3) . . ?
O11 Mo01 O15 155.1(3) . . ?
O11 Mo01 O15 79.9(3) . 2_556 ?
O10 Mo01 O13 147.8(3) . . ?
O10 Mo01 O15 77.6(3) . . ?
O10 Mo01 O15 76.7(3) . 2_556 ?
O15 Mo01 O15 75.2(3) . 2_556 ?
O12 Mo01 O13 102.1(3) . . ?
O12 Mo01 O11 105.2(4) . . ?
O12 Mo01 O10 101.4(3) . . ?
O12 Mo01 O15 99.7(3) . . ?
O12 Mo01 O15 174.8(3) . 2_556 ?
O7 Mo02 O13 82.8(3) . 2_556 ?
O7 Mo02 O10 146.5(3) . . ?
O7 Mo02 O15 77.8(3) . . ?
O10 Mo02 O13 71.9(3) . 2_556 ?
O10 Mo02 O15 74.1(3) . . ?
O15 Mo02 O13 72.9(2) . 2_556 ?
O8 Mo02 O13 86.2(3) . 2_556 ?
O8 Mo02 O7 98.6(4) . . ?
O8 Mo02 O10 101.1(3) . . ?
O8 Mo02 O15 159.1(3) . . ?
O8 Mo02 O9 105.3(4) . . ?
O9 Mo02 O13 167.0(3) . 2_556 ?
O9 Mo02 O7 100.9(3) . . ?
O9 Mo02 O10 99.6(3) . . ?
O9 Mo02 O15 95.6(3) . . ?
O13 Mo03 O10 71.8(3) . 2_556 ?
O13 Mo03 O15 74.8(3) . . ?
O4 Mo03 O13 148.6(3) . . ?
O4 Mo03 O10 85.0(3) . 2_556 ?
O4 Mo03 O15 78.3(3) . . ?
O15 Mo03 O10 72.7(3) . 2_556 ?
O2 Mo03 O13 99.7(3) . . ?
O2 Mo03 O10 84.4(3) . 2_556 ?
O2 Mo03 O4 98.8(4) . . ?
O2 Mo03 O15 157.1(3) . . ?
O14 Mo03 O13 98.2(4) . . ?
O14 Mo03 O10 167.0(4) . 2_556 ?
O14 Mo03 O4 100.8(4) . . ?
O14 Mo03 O15 96.9(4) . . ?
O14 Mo03 O2 106.0(4) . . ?
O7 Mo04 O11 77.3(3) . 2_556 ?
O7 Mo04 O15 72.7(3) . . ?
O11 Mo04 O15 69.2(3) 2_556 . ?
O4 Mo04 O7 141.9(3) . . ?
O4 Mo04 O11 78.5(3) . 2_556 ?
O4 Mo04 O15 71.4(3) . . ?
O5 Mo04 O7 103.6(4) . . ?
O5 Mo04 O11 90.7(4) . 2_556 ?
O5 Mo04 O4 105.5(4) . . ?
O5 Mo04 O15 159.9(3) . . ?
O5 Mo04 O6 104.3(4) . . ?
O6 Mo04 O7 97.6(4) . . ?
O6 Mo04 O11 165.0(4) . 2_556 ?
O6 Mo04 O4 98.3(4) . . ?
O6 Mo04 O15 95.8(3) . . ?
O3 Co1 O2 112.6(4) 1_445 . ?
O3 Co1 O1 159.0(4) 1_445 . ?
O3 Co1 N5 81.4(4) 1_445 1_445 ?
O3 Co1 N1 96.0(4) 1_445 . ?
O1 Co1 O2 88.4(4) . . ?
N5 Co1 O2 93.9(4) 1_445 . ?
N5 Co1 O1 97.2(4) 1_445 . ?
N1 Co1 O2 99.2(4) . . ?
N1 Co1 O1 80.4(4) . . ?
N1 Co1 N5 166.6(5) . 1_445 ?
Mo01 O13 Mo02 109.5(3) . 2_556 ?
Mo01 O13 Mo03 108.9(3) . . ?
Mo03 O13 Mo02 104.2(3) . 2_556 ?
Mo04 O7 Mo02 118.5(4) . . ?
Mo01 O11 Mo04 121.3(4) . 2_556 ?
Mo01 O10 Mo02 110.0(4) . . ?
Mo01 O10 Mo03 109.3(3) . 2_556 ?
Mo02 O10 Mo03 104.6(3) . 2_556 ?
Mo03 O4 Mo04 119.6(5) . . ?
Mo01 O15 Mo01 104.8(3) . 2_556 ?
Mo01 O15 Mo02 91.3(3) . . ?
Mo01 O15 Mo03 92.5(3) . . ?
Mo01 O15 Mo04 165.6(3) . . ?
Mo01 O15 Mo04 89.5(2) 2_556 . ?
Mo02 O15 Mo01 96.7(3) . 2_556 ?
Mo02 O15 Mo04 85.7(2) . . ?
Mo03 O15 Mo01 98.0(3) . 2_556 ?
Mo03 O15 Mo02 163.4(3) . . ?
Mo03 O15 Mo04 86.7(3) . . ?
Mo03 O2 Co1 150.9(5) . . ?
C13 O3 Co1 113.8(7) . 1_665 ?
C4 O1 Co1 113.5(8) . . ?
C14 N5 Co1 110.3(7) . 1_665 ?
C16 N5 Co1 142.4(8) . 1_665 ?
C16 N5 C14 106.9(10) . . ?
C3 N1 Co1 109.3(8) . . ?
C1 N1 Co1 142.8(10) . . ?
C1 N1 C3 106.1(11) . . ?
C1 N2 H2 125.4 . . ?
C1 N2 C2 109.2(11) . . ?
C2 N2 H2 125.4 . . ?
C16 N6 H6 125.7 . . ?
C16 N6 C15 108.7(11) . . ?
C15 N6 H6 125.7 . . ?
O1 C4 N3 122.3(12) . . ?
O1 C4 C3 117.7(12) . . ?
N3 C4 C3 120.0(12) . . ?
N5 C14 C13 114.4(10) . . ?
C15 C14 N5 107.7(10) . . ?
C15 C14 C13 137.8(12) . . ?
C4 N3 H3 116.0 . . ?
C4 N3 C5 128.0(12) . . ?
C5 N3 H3 116.0 . . ?
C13 N4 H4 118.7 . . ?
C13 N4 C12 122.6(12) . . ?
C12 N4 H4 118.7 . . ?
O3 C13 C14 118.7(11) . . ?
O3 C13 N4 124.2(11) . . ?
N4 C13 C14 117.0(11) . . ?
N1 C3 C4 115.0(11) . . ?
C2 C3 N1 107.8(11) . . ?
C2 C3 C4 137.2(13) . . ?
N5 C16 N6 108.9(11) . . ?
N5 C16 H16 125.6 . . ?
N6 C16 H16 125.6 . . ?
N1 C1 N2 110.4(12) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
N6 C15 H15 126.1 . . ?
C14 C15 N6 107.9(11) . . ?
C14 C15 H15 126.1 . . ?
N2 C2 H2A 126.7 . . ?
C3 C2 N2 106.6(12) . . ?
C3 C2 H2A 126.7 . . ?
C6 C5 N3 119.4(14) . . ?
C6 C5 C10 119.2(15) . . ?
C10 C5 N3 121.2(13) . . ?
C5 C6 H6A 118.3 . . ?
C5 C6 C7 123.4(16) . . ?
C7 C6 H6A 118.3 . . ?
C6 C7 H7 122.9 . . ?
C8 C7 C6 114.2(15) . . ?
C8 C7 H7 122.9 . . ?
N4 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
N4 C12 H12C 108.7 . . ?
N4 C12 H12D 108.7 . . ?
H12A C12 H12B 107.7 . . ?
H12C C12 H12D 107.6 . . ?
C11 C12 N4 113(2) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C17 C12 N4 114.0(19) . . ?
C17 C12 H12C 108.7 . . ?
C17 C12 H12D 108.7 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(16) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C12 C11 C8 115(3) . . ?
H11A C11 H11B 107.5 . . ?
C8 C11 H11A 108.5 . . ?
C8 C11 H11B 108.5 . . ?
C5 C10 C9 117.3(15) . . ?
C5 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C7 C8 C11 109.3(18) . . ?
C7 C8 C17 125.5(19) . . ?
C9 C8 C7 126.4(16) . . ?
C9 C8 C11 123.3(19) . . ?
C9 C8 C17 108(2) . . ?
C12 C17 C8 113(3) . . ?
C12 C17 H17A 109.0 . . ?
C12 C17 H17B 109.0 . . ?
C8 C17 H17A 109.0 . . ?
C8 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?

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 O3 C13 C14 9.5(15) 1_665 . . . ?
Co1 O3 C13 N4 -174.3(11) 1_665 . . . ?
Co1 O1 C4 N3 -160.7(11) . . . . ?
Co1 O1 C4 C3 17.8(16) . . . . ?
Co1 N5 C14 C13 -7.3(13) 1_665 . . . ?
Co1 N5 C14 C15 175.1(9) 1_665 . . . ?
Co1 N5 C16 N6 -172.5(11) 1_665 . . . ?
Co1 N1 C3 C4 -11.1(14) . . . . ?
Co1 N1 C3 C2 168.0(9) . . . . ?
Co1 N1 C1 N2 -161.7(12) . . . . ?
O13 Mo01 O11 Mo04 75.1(4) . . . 2_556 ?
O13 Mo03 O4 Mo04 -50.7(9) . . . . ?
O13 Mo03 O2 Co1 -118.7(9) . . . . ?
O7 Mo04 O4 Mo03 38.2(8) . . . . ?
O11 Mo04 O4 Mo03 89.5(4) 2_556 . . . ?
O10 Mo01 O11 Mo04 -76.1(5) . . . 2_556 ?
O10 Mo03 O4 Mo04 -92.7(4) 2_556 . . . ?
O10 Mo03 O2 Co1 -48.3(9) 2_556 . . . ?
O4 Mo03 O2 Co1 35.8(9) . . . . ?
O15 Mo01 O11 Mo04 -0.2(10) . . . 2_556 ?
O15 Mo01 O11 Mo04 -1.1(4) 2_556 . . 2_556 ?
O15 Mo03 O4 Mo04 -19.3(4) . . . . ?
O15 Mo03 O2 Co1 -45.0(15) . . . . ?
O15 Mo04 O4 Mo03 17.7(4) . . . . ?
O2 Mo03 O4 Mo04 -176.2(4) . . . . ?
O14 Mo03 O4 Mo04 75.6(5) . . . . ?
O14 Mo03 O2 Co1 139.8(9) . . . . ?
O5 Mo04 O4 Mo03 177.0(4) . . . . ?
O12 Mo01 O11 Mo04 179.9(4) . . . 2_556 ?
O6 Mo04 O4 Mo03 -75.6(5) . . . . ?
O1 C4 N3 C5 5(2) . . . . ?
O1 C4 C3 N1 -4.4(19) . . . . ?
O1 C4 C3 C2 176.8(16) . . . . ?
N5 C14 C13 O3 -1.3(18) . . . . ?
N5 C14 C13 N4 -177.8(12) . . . . ?
N5 C14 C15 N6 0.0(15) . . . . ?
N1 C3 C2 N2 0.5(16) . . . . ?
C4 N3 C5 C6 175.0(17) . . . . ?
C4 N3 C5 C10 0(3) . . . . ?
C4 C3 C2 N2 179.4(15) . . . . ?
C14 N5 C16 N6 -0.8(15) . . . . ?
N3 C4 C3 N1 174.1(13) . . . . ?
N3 C4 C3 C2 -5(3) . . . . ?
N3 C5 C6 C7 178.4(15) . . . . ?
N3 C5 C10 C9 178.4(16) . . . . ?
N4 C12 C11 C8 166.3(19) . . . . ?
N4 C12 C17 C8 -174.7(18) . . . . ?
C13 C14 C15 N6 -176.7(15) . . . . ?
C13 N4 C12 C11 73(3) . . . . ?
C13 N4 C12 C17 95(2) . . . . ?
C3 N1 C1 N2 0.2(16) . . . . ?
C3 C4 N3 C5 -173.1(13) . . . . ?
C16 N5 C14 C13 178.1(11) . . . . ?
C16 N5 C14 C15 0.5(15) . . . . ?
C16 N6 C15 C14 -0.5(16) . . . . ?
C1 N1 C3 C4 -179.6(12) . . . . ?
C1 N1 C3 C2 -0.5(16) . . . . ?
C1 N2 C2 C3 -0.4(16) . . . . ?
C15 N6 C16 N5 0.8(16) . . . . ?
C15 C14 C13 O3 175.3(15) . . . . ?
C15 C14 C13 N4 -1(3) . . . . ?
C2 N2 C1 N1 0.1(17) . . . . ?
C5 C6 C7 C8 6(3) . . . . ?
C6 C5 C10 C9 3(3) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C6 C7 C8 C11 -172(2) . . . . ?
C6 C7 C8 C17 -179(2) . . . . ?
C7 C8 C17 C12 84(3) . . . . ?
C12 N4 C13 O3 4(2) . . . . ?
C12 N4 C13 C14 -179.9(12) . . . . ?
C12 C11 C8 C7 111(3) . . . . ?
C12 C11 C8 C9 -59(4) . . . . ?
C9 C8 C17 C12 -92(3) . . . . ?
C10 C5 C6 C7 -7(3) . . . . ?
C10 C9 C8 C7 0(3) . . . . ?
C10 C9 C8 C11 168(2) . . . . ?
C10 C9 C8 C17 177(2) . . . . ?
C8 C9 C10 C5 0(3) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2055245'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;BoHai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C21 H20 Co N6 O5'
_chemical_formula_sum            'C21 H20 Co Mo4 N6 O18'
_chemical_formula_weight         1087.12
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.892(2)
_cell_length_b                   16.610(2)
_cell_length_c                   16.579(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.912(2)
_cell_angle_gamma                90
_cell_volume                     4088.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6345
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_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    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.935
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             8762
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8762
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C1, N22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6, N7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6, N22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Rotating group:
 O8(H8A,H8B), O18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), N7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C6(H6), C20(H20), C21(H21)
;
_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
Mo1 Mo -0.11538(2) -0.03106(2) 0.45941(2) 0.03345(8) Uani 1 1 d . . . . .
Mo2 Mo 0.07343(2) 0.05169(2) 0.32059(2) 0.03910(9) Uani 1 1 d . . . . .
Mo3 Mo 0.01956(2) -0.12178(2) 0.38296(2) 0.04223(9) Uani 1 1 d . . . . .
Mo4 Mo -0.06810(2) 0.14016(2) 0.39791(2) 0.04263(9) Uani 1 1 d . . . . .
Co1 Co 0.15454(4) 0.37538(3) 0.36377(3) 0.05221(15) Uani 1 1 d . . . . .
O1 O -0.01497(14) 0.01083(13) 0.41295(13) 0.0333(5) Uani 1 1 d . . . . .
O2 O -0.11886(15) 0.08553(15) 0.47830(14) 0.0386(6) Uani 1 1 d . . . . .
O3 O -0.04683(16) -0.12966(14) 0.46485(15) 0.0422(6) Uani 1 1 d . . . . .
O4 O 0.62996(17) 1.05881(15) 0.74338(16) 0.0474(6) Uani 1 1 d . . . . .
O5 O 0.10106(16) -0.05954(15) 0.34819(15) 0.0443(6) Uani 1 1 d . . . . .
O6 O 0.03019(17) 0.14936(14) 0.35693(15) 0.0454(6) Uani 1 1 d . . . . .
O7 O -0.15852(15) -0.05894(15) 0.53900(15) 0.0424(6) Uani 1 1 d . . . . .
O8 O 0.03712(17) 0.30786(16) 0.30951(16) 0.0537(7) Uani 1 1 d . . . . .
H8A H 0.047324 0.258742 0.326301 0.081 Uiso 1 1 d R U . . .
H8B H 0.022872 0.305174 0.254513 0.081 Uiso 1 1 d R U . . .
O9 O 0.50119(19) 0.77492(16) 0.35902(15) 0.0583(8) Uani 1 1 d . . . . .
O10 O -0.20309(16) -0.04255(17) 0.36617(16) 0.0548(7) Uani 1 1 d . . . . .
O11 O 0.26622(19) 0.45260(17) 0.41946(17) 0.0645(9) Uani 1 1 d . . . . .
O12 O 0.15995(18) 0.08312(18) 0.29162(16) 0.0566(7) Uani 1 1 d . . . . .
O13 O -0.01552(17) 0.03997(16) 0.22547(15) 0.0529(7) Uani 1 1 d . . . . .
O14 O -0.15640(18) 0.12270(18) 0.30561(16) 0.0593(8) Uani 1 1 d . . . . .
N1 N 0.38402(19) 0.48441(17) 0.54217(18) 0.0429(8) Uani 1 1 d . . . . .
H1 H 0.414370 0.468485 0.593754 0.052 Uiso 1 1 calc R U . . .
O15 O 0.0692(2) -0.21379(17) 0.39655(18) 0.0648(8) Uani 1 1 d . . . . .
O16 O -0.06994(19) -0.12844(18) 0.28885(17) 0.0619(8) Uani 1 1 d . . . . .
O17 O -0.0802(2) 0.23802(17) 0.42179(19) 0.0655(8) Uani 1 1 d . . . . .
N2 N 0.6635(2) 1.05699(18) 0.6206(2) 0.0472(8) Uani 1 1 d . . . . .
H2 H 0.689882 1.084587 0.592635 0.057 Uiso 1 1 calc R U . . .
N3 N 0.2142(2) 0.32555(19) 0.4876(2) 0.0506(8) Uani 1 1 d . . . . .
N22 N 0.7225(2) 1.19526(19) 0.8022(2) 0.0516(8) Uani 1 1 d . U . . .
N4 N 0.2730(2) 0.2696(2) 0.6157(2) 0.0553(9) Uani 1 1 d . . . . .
H4 H 0.280582 0.236462 0.657631 0.066 Uiso 1 1 calc R U . . .
C2 C 0.4762(2) 0.7008(2) 0.4677(2) 0.0376(8) Uani 1 1 d . . . . .
C3 C 0.6225(2) 0.9846(2) 0.5800(2) 0.0383(8) Uani 1 1 d . . . . .
O18 O 0.0769(2) 0.4569(2) 0.4011(2) 0.0893(11) Uani 1 1 d . . . . .
H18A H 0.092163 0.484353 0.448406 0.134 Uiso 1 1 d R U . . .
H18B H 0.021899 0.471004 0.373039 0.134 Uiso 1 1 d R U . . .
C4 C 0.2909(3) 0.3680(2) 0.5373(2) 0.0428(9) Uani 1 1 d . . . . .
C5 C 0.4133(2) 0.5562(2) 0.5144(2) 0.0370(8) Uani 1 1 d . . . . .
C7 C 0.5486(2) 0.8442(2) 0.4905(2) 0.0365(8) Uani 1 1 d . . . . .
N7 N 0.7966(2) 1.2747(2) 0.7454(2) 0.0654(10) Uani 1 1 d . U . . .
H7 H 0.827941 1.314918 0.739487 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5081(2) 0.7729(2) 0.4358(2) 0.0399(9) Uani 1 1 d . . . . .
C9 C 0.4163(2) 0.6502(2) 0.4062(2) 0.0441(9) Uani 1 1 d . . . . .
H9 H 0.396689 0.665189 0.348336 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5647(2) 0.9388(2) 0.6065(2) 0.0442(9) Uani 1 1 d . . . . .
H10 H 0.550239 0.954546 0.653768 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6053(2) 0.8927(2) 0.4642(2) 0.0453(9) Uani 1 1 d . . . . .
H11 H 0.618838 0.878221 0.416039 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5056(3) 0.6751(2) 0.5538(2) 0.0467(10) Uani 1 1 d . . . . .
H12 H 0.547076 0.706174 0.596187 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6672(2) 1.0888(2) 0.6960(2) 0.0421(9) Uani 1 1 d . U . . .
C14 C 0.6417(2) 0.9617(2) 0.5084(3) 0.0476(10) Uani 1 1 d . . . . .
H14 H 0.679580 0.993290 0.489905 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5282(2) 0.8687(2) 0.5613(2) 0.0416(9) Uani 1 1 d . . . . .
H15 H 0.489368 0.837605 0.579133 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4742(3) 0.6046(2) 0.5771(2) 0.0454(10) Uani 1 1 d . . . . .
H16 H 0.493836 0.589260 0.634845 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3857(3) 0.5799(2) 0.4278(2) 0.0464(10) Uani 1 1 d . . . . .
H17 H 0.346439 0.547611 0.384977 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3126(2) 0.4380(2) 0.4954(2) 0.0431(9) Uani 1 1 d . . . . .
C19 C 0.3259(3) 0.3336(2) 0.6166(2) 0.0482(10) Uani 1 1 d . . . . .
H19 H 0.376312 0.350725 0.662453 0.058 Uiso 1 1 calc R U . . .
C1 C 0.7197(2) 1.1638(2) 0.7237(3) 0.0473(8) Uani 1 1 d . U . . .
C6 C 0.7693(3) 1.2621(2) 0.8120(3) 0.0583(10) Uani 1 1 d . U . . .
H6 H 0.781851 1.296306 0.859286 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2064(3) 0.2667(3) 0.5378(3) 0.0585(11) Uani 1 1 d . . . . .
H20 H 0.160884 0.228292 0.521563 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7659(3) 1.2123(2) 0.6885(3) 0.0581(11) Uani 1 1 d . U . . .
H21 H 0.774888 1.204804 0.636590 0.070 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
Mo1 O1 2.399(2) 3_556 ?
Mo1 O1 2.122(2) . ?
Mo1 O2 1.966(2) . ?
Mo1 O3 1.951(2) . ?
Mo1 O7 1.753(2) . ?
Mo1 O10 1.682(2) . ?
Mo2 O1 2.513(2) . ?
Mo2 O5 1.916(3) . ?
Mo2 O6 1.940(2) . ?
Mo2 O7 2.240(2) 3_556 ?
Mo2 O12 1.693(3) . ?
Mo2 O13 1.712(2) . ?
Mo3 O1 2.365(2) . ?
Mo3 O2 2.356(2) 3_556 ?
Mo3 O3 1.999(2) . ?
Mo3 O5 1.900(2) . ?
Mo3 O15 1.698(3) . ?
Mo3 O16 1.699(3) . ?
Mo4 O1 2.289(2) . ?
Mo4 O2 2.005(2) . ?
Mo4 O3 2.362(2) 3_556 ?
Mo4 O6 1.919(2) . ?
Mo4 O14 1.692(3) . ?
Mo4 O17 1.700(3) . ?
Co1 O4 2.185(2) 4_575 ?
Co1 O8 2.086(2) . ?
Co1 O11 2.116(3) . ?
Co1 N3 2.100(3) . ?
Co1 N22 2.091(4) 4_575 ?
Co1 O18 2.070(3) . ?
O4 C13 1.243(4) . ?
O8 H8A 0.8586 . ?
O8 H8B 0.8587 . ?
O9 C8 1.238(4) . ?
O11 C18 1.234(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.416(4) . ?
N1 C18 1.362(4) . ?
N2 H2 0.8600 . ?
N2 C3 1.417(4) . ?
N2 C13 1.339(4) . ?
N3 C4 1.395(4) . ?
N3 C20 1.317(5) . ?
N22 C1 1.388(5) . ?
N22 C6 1.313(5) . ?
N4 H4 0.8600 . ?
N4 C19 1.353(5) . ?
N4 C20 1.348(4) . ?
C2 C8 1.471(5) . ?
C2 C9 1.400(5) . ?
C2 C12 1.402(5) . ?
C3 C10 1.380(5) . ?
C3 C14 1.380(5) . ?
O18 H18A 0.8636 . ?
O18 H18B 0.8634 . ?
C4 C18 1.458(5) . ?
C4 C19 1.358(5) . ?
C5 C16 1.395(5) . ?
C5 C17 1.400(5) . ?
C7 C8 1.490(5) . ?
C7 C11 1.390(5) . ?
C7 C15 1.386(5) . ?
N7 H7 0.8600 . ?
N7 C6 1.339(6) . ?
N7 C21 1.369(5) . ?
C9 H9 0.9300 . ?
C9 C17 1.361(5) . ?
C10 H10 0.9300 . ?
C10 C15 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C14 1.371(5) . ?
C12 H12 0.9300 . ?
C12 C16 1.381(5) . ?
C13 C1 1.479(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C1 C21 1.355(6) . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O1 75.51(8) . 3_556 ?
O2 Mo1 O1 77.64(8) . 3_556 ?
O2 Mo1 O1 78.60(9) . . ?
O3 Mo1 O1 77.56(9) . 3_556 ?
O3 Mo1 O1 79.18(9) . . ?
O3 Mo1 O2 150.06(9) . . ?
O7 Mo1 O1 79.60(9) . 3_556 ?
O7 Mo1 O1 155.10(9) . . ?
O7 Mo1 O2 95.71(11) . . ?
O7 Mo1 O3 96.05(11) . . ?
O10 Mo1 O1 176.29(11) . 3_556 ?
O10 Mo1 O1 100.80(11) . . ?
O10 Mo1 O2 101.36(12) . . ?
O10 Mo1 O3 102.30(12) . . ?
O10 Mo1 O7 104.09(12) . . ?
O5 Mo2 O1 74.00(9) . . ?
O5 Mo2 O6 143.95(10) . . ?
O5 Mo2 O7 78.56(10) . 3_556 ?
O6 Mo2 O1 72.51(9) . . ?
O6 Mo2 O7 77.39(10) . 3_556 ?
O7 Mo2 O1 69.06(8) 3_556 . ?
O12 Mo2 O1 160.67(10) . . ?
O12 Mo2 O5 103.01(13) . . ?
O12 Mo2 O6 104.11(13) . . ?
O12 Mo2 O7 91.61(11) . 3_556 ?
O12 Mo2 O13 105.13(13) . . ?
O13 Mo2 O1 94.20(10) . . ?
O13 Mo2 O5 98.85(12) . . ?
O13 Mo2 O6 96.52(11) . . ?
O13 Mo2 O7 163.18(11) . 3_556 ?
O2 Mo3 O1 71.44(8) 3_556 . ?
O3 Mo3 O1 72.54(8) . . ?
O3 Mo3 O2 71.68(9) . 3_556 ?
O5 Mo3 O1 77.97(9) . . ?
O5 Mo3 O2 82.28(9) . 3_556 ?
O5 Mo3 O3 145.46(10) . . ?
O15 Mo3 O1 160.41(11) . . ?
O15 Mo3 O2 89.02(12) . 3_556 ?
O15 Mo3 O3 100.61(12) . . ?
O15 Mo3 O5 101.24(12) . . ?
O15 Mo3 O16 105.09(14) . . ?
O16 Mo3 O1 94.17(11) . . ?
O16 Mo3 O2 164.30(12) . 3_556 ?
O16 Mo3 O3 98.49(12) . . ?
O16 Mo3 O5 101.23(12) . . ?
O1 Mo4 O3 72.39(8) . 3_556 ?
O2 Mo4 O1 73.92(9) . . ?
O2 Mo4 O3 71.48(9) . 3_556 ?
O6 Mo4 O1 78.35(9) . . ?
O6 Mo4 O2 147.46(10) . . ?
O6 Mo4 O3 84.24(9) . 3_556 ?
O14 Mo4 O1 95.29(11) . . ?
O14 Mo4 O2 97.07(11) . . ?
O14 Mo4 O3 164.89(11) . 3_556 ?
O14 Mo4 O6 102.16(12) . . ?
O14 Mo4 O17 104.39(14) . . ?
O17 Mo4 O1 160.03(11) . . ?
O17 Mo4 O2 99.93(12) . . ?
O17 Mo4 O3 87.65(12) . 3_556 ?
O17 Mo4 O6 100.37(12) . . ?
O8 Co1 O4 91.97(10) . 4_575 ?
O8 Co1 O11 174.86(12) . . ?
O8 Co1 N3 103.41(11) . . ?
O8 Co1 N22 91.48(11) . 4_575 ?
O11 Co1 O4 86.79(10) . 4_575 ?
N3 Co1 O4 164.02(11) . 4_575 ?
N3 Co1 O11 78.26(11) . . ?
N22 Co1 O4 77.86(11) 4_575 4_575 ?
N22 Co1 O11 93.13(12) 4_575 . ?
N22 Co1 N3 97.16(13) 4_575 . ?
O18 Co1 O4 90.84(12) . 4_575 ?
O18 Co1 O8 86.78(12) . . ?
O18 Co1 O11 88.25(13) . . ?
O18 Co1 N3 94.29(14) . . ?
O18 Co1 N22 168.51(13) . 4_575 ?
Mo1 O1 Mo1 104.49(8) . 3_556 ?
Mo1 O1 Mo2 165.09(10) . . ?
Mo1 O1 Mo2 90.30(7) 3_556 . ?
Mo1 O1 Mo3 91.83(8) . . ?
Mo1 O1 Mo4 92.94(8) . . ?
Mo3 O1 Mo1 97.11(8) . 3_556 ?
Mo3 O1 Mo2 84.33(7) . . ?
Mo4 O1 Mo1 97.67(8) . 3_556 ?
Mo4 O1 Mo2 86.84(7) . . ?
Mo4 O1 Mo3 162.80(10) . . ?
Mo1 O2 Mo3 111.11(10) . 3_556 ?
Mo1 O2 Mo4 107.41(11) . . ?
Mo4 O2 Mo3 104.19(10) . 3_556 ?
Mo1 O3 Mo3 109.56(11) . . ?
Mo1 O3 Mo4 109.49(10) . 3_556 ?
Mo3 O3 Mo4 104.18(10) . 3_556 ?
C13 O4 Co1 114.0(2) . 4_676 ?
Mo3 O5 Mo2 118.30(12) . . ?
Mo4 O6 Mo2 117.82(12) . . ?
Mo1 O7 Mo2 121.01(11) . 3_556 ?
Co1 O8 H8A 109.6 . . ?
Co1 O8 H8B 110.0 . . ?
H8A O8 H8B 104.0 . . ?
C18 O11 Co1 115.4(2) . . ?
C5 N1 H1 116.7 . . ?
C18 N1 H1 116.7 . . ?
C18 N1 C5 126.5(3) . . ?
C3 N2 H2 115.2 . . ?
C13 N2 H2 115.2 . . ?
C13 N2 C3 129.6(3) . . ?
C4 N3 Co1 111.9(2) . . ?
C20 N3 Co1 143.0(3) . . ?
C20 N3 C4 105.1(3) . . ?
C1 N22 Co1 113.4(3) . 4_676 ?
C6 N22 Co1 141.4(3) . 4_676 ?
C6 N22 C1 105.2(4) . . ?
C19 N4 H4 126.0 . . ?
C20 N4 H4 126.0 . . ?
C20 N4 C19 108.1(3) . . ?
C9 C2 C8 117.3(3) . . ?
C9 C2 C12 116.8(3) . . ?
C12 C2 C8 125.6(3) . . ?
C10 C3 N2 124.2(3) . . ?
C10 C3 C14 119.8(3) . . ?
C14 C3 N2 116.0(3) . . ?
Co1 O18 H18A 127.8 . . ?
Co1 O18 H18B 127.8 . . ?
H18A O18 H18B 104.4 . . ?
N3 C4 C18 115.3(3) . . ?
C19 C4 N3 109.2(3) . . ?
C19 C4 C18 135.4(3) . . ?
C16 C5 N1 117.6(3) . . ?
C16 C5 C17 118.9(3) . . ?
C17 C5 N1 123.5(3) . . ?
C11 C7 C8 117.2(3) . . ?
C15 C7 C8 124.6(3) . . ?
C15 C7 C11 117.9(3) . . ?
C6 N7 H7 126.0 . . ?
C6 N7 C21 108.0(4) . . ?
C21 N7 H7 126.0 . . ?
O9 C8 C2 118.4(3) . . ?
O9 C8 C7 117.7(3) . . ?
C2 C8 C7 123.9(3) . . ?
C2 C9 H9 118.7 . . ?
C17 C9 C2 122.5(3) . . ?
C17 C9 H9 118.7 . . ?
C3 C10 H10 120.5 . . ?
C3 C10 C15 119.1(3) . . ?
C15 C10 H10 120.5 . . ?
C7 C11 H11 119.5 . . ?
C14 C11 C7 120.9(4) . . ?
C14 C11 H11 119.5 . . ?
C2 C12 H12 119.3 . . ?
C16 C12 C2 121.5(3) . . ?
C16 C12 H12 119.3 . . ?
O4 C13 N2 124.1(3) . . ?
O4 C13 C1 118.9(4) . . ?
N2 C13 C1 117.0(4) . . ?
C3 C14 H14 119.7 . . ?
C11 C14 C3 120.7(4) . . ?
C11 C14 H14 119.7 . . ?
C7 C15 C10 121.5(4) . . ?
C7 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C5 C16 H16 119.9 . . ?
C12 C16 C5 120.2(3) . . ?
C12 C16 H16 119.9 . . ?
C5 C17 H17 120.0 . . ?
C9 C17 C5 120.0(3) . . ?
C9 C17 H17 120.0 . . ?
O11 C18 N1 122.9(3) . . ?
O11 C18 C4 119.0(3) . . ?
N1 C18 C4 118.1(3) . . ?
N4 C19 C4 106.4(3) . . ?
N4 C19 H19 126.8 . . ?
C4 C19 H19 126.8 . . ?
N22 C1 C13 115.7(4) . . ?
C21 C1 N22 109.8(3) . . ?
C21 C1 C13 134.4(4) . . ?
N22 C6 N7 111.4(4) . . ?
N22 C6 H6 124.3 . . ?
N7 C6 H6 124.3 . . ?
N3 C20 N4 111.2(4) . . ?
N3 C20 H20 124.4 . . ?
N4 C20 H20 124.4 . . ?
N7 C21 H21 127.2 . . ?
C1 C21 N7 105.5(4) . . ?
C1 C21 H21 127.2 . . ?

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 O4 C13 N2 177.8(3) 4_676 . . . ?
Co1 O4 C13 C1 -1.7(4) 4_676 . . . ?
Co1 O11 C18 N1 -176.5(3) . . . . ?
Co1 O11 C18 C4 3.9(5) . . . . ?
Co1 N3 C4 C18 1.6(4) . . . . ?
Co1 N3 C4 C19 179.4(3) . . . . ?
Co1 N3 C20 N4 179.6(3) . . . . ?
Co1 N22 C1 C13 2.2(4) 4_676 . . . ?
Co1 N22 C1 C21 -179.3(3) 4_676 . . . ?
Co1 N22 C6 N7 179.5(3) 4_676 . . . ?
O1 Mo1 O7 Mo2 1.87(12) 3_556 . . 3_556 ?
O1 Mo1 O7 Mo2 0.7(3) . . . 3_556 ?
O2 Mo1 O7 Mo2 -74.42(14) . . . 3_556 ?
O3 Mo1 O7 Mo2 78.00(14) . . . 3_556 ?
O4 C13 C1 N22 -0.4(5) . . . . ?
O4 C13 C1 C21 -178.4(4) . . . . ?
O10 Mo1 O7 Mo2 -177.68(15) . . . 3_556 ?
N1 C5 C16 C12 179.6(4) . . . . ?
N1 C5 C17 C9 179.5(4) . . . . ?
N2 C3 C10 C15 179.9(3) . . . . ?
N2 C3 C14 C11 -179.9(3) . . . . ?
N2 C13 C1 N22 -179.9(3) . . . . ?
N2 C13 C1 C21 2.1(6) . . . . ?
N3 C4 C18 O11 -3.8(5) . . . . ?
N3 C4 C18 N1 176.6(3) . . . . ?
N3 C4 C19 N4 1.4(4) . . . . ?
N22 C1 C21 N7 -0.6(4) . . . . ?
C2 C9 C17 C5 0.7(6) . . . . ?
C2 C12 C16 C5 1.2(6) . . . . ?
C3 N2 C13 O4 -2.8(6) . . . . ?
C3 N2 C13 C1 176.7(3) . . . . ?
C3 C10 C15 C7 -0.2(5) . . . . ?
C4 N3 C20 N4 0.2(5) . . . . ?
C5 N1 C18 O11 3.1(6) . . . . ?
C5 N1 C18 C4 -177.2(3) . . . . ?
C7 C11 C14 C3 -0.1(6) . . . . ?
C8 C2 C9 C17 176.8(4) . . . . ?
C8 C2 C12 C16 -177.3(4) . . . . ?
C8 C7 C11 C14 176.6(3) . . . . ?
C8 C7 C15 C10 -176.1(3) . . . . ?
C9 C2 C8 O9 -18.9(5) . . . . ?
C9 C2 C8 C7 161.1(3) . . . . ?
C9 C2 C12 C16 -2.3(6) . . . . ?
C10 C3 C14 C11 -1.4(6) . . . . ?
C11 C7 C8 O9 -23.8(5) . . . . ?
C11 C7 C8 C2 156.2(3) . . . . ?
C11 C7 C15 C10 -1.4(5) . . . . ?
C12 C2 C8 O9 156.1(4) . . . . ?
C12 C2 C8 C7 -23.8(6) . . . . ?
C12 C2 C9 C17 1.4(6) . . . . ?
C13 N2 C3 C10 11.1(6) . . . . ?
C13 N2 C3 C14 -170.5(4) . . . . ?
C13 C1 C21 N7 177.5(4) . . . . ?
C14 C3 C10 C15 1.6(5) . . . . ?
C15 C7 C8 O9 151.0(4) . . . . ?
C15 C7 C8 C2 -29.1(5) . . . . ?
C15 C7 C11 C14 1.5(5) . . . . ?
C16 C5 C17 C9 -1.8(6) . . . . ?
C17 C5 C16 C12 0.9(6) . . . . ?
C18 N1 C5 C16 165.8(4) . . . . ?
C18 N1 C5 C17 -15.6(6) . . . . ?
C18 C4 C19 N4 178.5(4) . . . . ?
C19 N4 C20 N3 0.7(5) . . . . ?
C19 C4 C18 O11 179.2(4) . . . . ?
C19 C4 C18 N1 -0.4(7) . . . . ?
C1 N22 C6 N7 -0.3(4) . . . . ?
C6 N22 C1 C13 -177.9(3) . . . . ?
C6 N22 C1 C21 0.6(4) . . . . ?
C6 N7 C21 C1 0.4(5) . . . . ?
C20 N3 C4 C18 -178.8(4) . . . . ?
C20 N3 C4 C19 -1.0(5) . . . . ?
C20 N4 C19 C4 -1.3(5) . . . . ?
C21 N7 C6 N22 -0.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.923 -0.442 -0.423 1162.9 310.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_5
_database_code_depnum_ccdc_archive 'CCDC 2055247'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;BoHai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Co Mo8 N8 O28'
_chemical_formula_sum            'C26 H20 Co Mo8 N8 O28'
_chemical_formula_weight         1718.95
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3887(16)
_cell_length_b                   12.411(2)
_cell_length_c                   20.052(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.027(4)
_cell_angle_gamma                90
_cell_volume                     2082.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.822
_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    2.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1638
_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  0.0910
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14119
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
_diffrn_reflns_theta_min         1.931
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2816
_reflns_number_total             4974
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.800
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
;
_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
Mo1 Mo 0.69783(10) 0.96743(7) 0.47512(4) 0.0222(2) Uani 1 1 d . . . . .
Mo2 Mo 0.39645(11) 0.87299(7) 0.38633(4) 0.0241(2) Uani 1 1 d . . . . .
Mo3 Mo 0.57649(10) 0.85048(7) 0.60444(4) 0.0233(2) Uani 1 1 d . . . . .
Mo4 Mo 0.26701(11) 0.75536(7) 0.51769(4) 0.0247(2) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.500000 0.0267(5) Uani 1 2 d S . P . .
O1 O 0.5643(8) 0.9864(5) 0.3921(3) 0.0257(15) Uani 1 1 d . . . . .
O2 O 0.2241(8) 0.8068(5) 0.4289(3) 0.0268(16) Uani 1 1 d . . . . .
O3 O 0.7191(8) 0.9681(5) 0.5731(3) 0.0236(15) Uani 1 1 d . . . . .
O4 O 0.3713(9) 0.7891(5) 0.6033(3) 0.0301(16) Uani 1 1 d . . . . .
O5 O 0.8077(9) 0.8590(6) 0.4582(3) 0.0320(17) Uani 1 1 d . . . . .
O6 O 0.6227(9) 0.8666(6) 0.6880(3) 0.0304(17) Uani 1 1 d . . . . .
O7 O 0.4793(8) 0.8897(5) 0.4987(3) 0.0250(15) Uani 1 1 d . . . . .
O8 O 0.3860(9) 0.6472(6) 0.4999(3) 0.0342(18) Uani 1 1 d . . . . .
O9 O 0.5823(9) 0.5185(6) 0.6015(3) 0.0353(18) Uani 1 1 d . . . . .
O10 O 0.5080(9) 0.7643(6) 0.3706(4) 0.0338(17) Uani 1 1 d . . . . .
O11 O 0.6918(9) 0.7474(5) 0.5822(4) 0.0306(16) Uani 1 1 d . . . . .
O12 O 0.3027(9) 0.9055(6) 0.3111(3) 0.0329(17) Uani 1 1 d . . . . .
O13 O 0.8223(9) 1.0780(6) 0.4637(3) 0.0287(16) Uani 1 1 d . . . . .
O14 O 0.0916(9) 0.7008(6) 0.5374(4) 0.0389(19) Uani 1 1 d . . . . .
N1 N 0.3073(11) 0.4396(7) 0.5498(4) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.5129(11) 0.4866(7) 0.7067(4) 0.033(2) Uani 1 1 d . . . . .
H2 H 0.440998 0.461328 0.730987 0.039 Uiso 1 1 calc R U . . .
N3 N 1.0034(11) 0.4127(8) 0.8396(4) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.4799(12) 0.4895(8) 0.6407(5) 0.023(2) Uani 1 1 d . . . . .
N4 N 0.1561(12) 0.4052(8) 0.5378(5) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.115785 0.385148 0.499127 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6597(13) 0.5226(9) 0.7399(5) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.8620(13) 0.2662(9) 0.7905(6) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.852096 0.192043 0.784741 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3203(13) 0.4567(8) 0.6155(5) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.8989(12) 0.4862(9) 0.8096(5) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.7703(12) 0.4454(9) 0.7689(5) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.7548(14) 0.3351(10) 0.7596(5) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.670494 0.308028 0.731935 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9858(14) 0.3094(10) 0.8306(6) 0.041(3) Uani 1 1 d . . . . .
H8 H 1.059756 0.263010 0.852071 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6819(14) 0.6300(9) 0.7504(5) 0.035(3) Uani 1 1 d . . . . .
H9 H 0.609651 0.679735 0.731137 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1766(14) 0.4397(10) 0.6439(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.154974 0.449462 0.688303 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9230(14) 0.5961(11) 0.8200(5) 0.042(3) Uani 1 1 d . . . . .
H11 H 1.010761 0.621403 0.846288 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8156(16) 0.6644(10) 0.7908(6) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.830469 0.737900 0.797594 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0753(15) 0.4061(11) 0.5934(6) 0.050(3) Uani 1 1 d . . . . .
H13 H -0.031149 0.386956 0.596276 0.060 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
Mo1 O1 1.954(7) . ?
Mo1 O3 1.960(6) . ?
Mo1 O5 1.679(7) . ?
Mo1 O7 2.153(7) . ?
Mo1 O7 2.395(7) 3_676 ?
Mo1 O13 1.748(7) . ?
Mo2 O1 1.989(7) . ?
Mo2 O2 1.915(7) . ?
Mo2 O3 2.367(7) 3_676 ?
Mo2 O7 2.320(6) . ?
Mo2 O10 1.684(7) . ?
Mo2 O12 1.700(7) . ?
Mo3 O1 2.347(7) 3_676 ?
Mo3 O3 2.016(6) . ?
Mo3 O4 1.881(7) . ?
Mo3 O6 1.705(7) . ?
Mo3 O7 2.271(6) . ?
Mo3 O11 1.683(7) . ?
Mo4 O2 1.901(6) . ?
Mo4 O4 1.918(7) . ?
Mo4 O7 2.488(7) . ?
Mo4 O8 1.724(7) . ?
Mo4 O13 2.240(7) 3_676 ?
Mo4 O14 1.691(8) . ?
Co1 O8 2.062(7) . ?
Co1 O8 2.062(7) 3_666 ?
Co1 O9 2.116(7) 3_666 ?
Co1 O9 2.116(7) . ?
Co1 N1 2.098(9) 3_666 ?
Co1 N1 2.098(9) . ?
O9 C1 1.257(11) . ?
N1 N4 1.344(12) . ?
N1 C4 1.332(12) . ?
N2 H2 0.8600 . ?
N2 C1 1.334(11) . ?
N2 C2 1.430(13) . ?
N3 C5 1.374(13) . ?
N3 C8 1.301(14) . ?
C1 C4 1.455(14) . ?
N4 H4 0.8600 . ?
N4 C13 1.345(15) . ?
C2 C6 1.428(14) . ?
C2 C9 1.360(14) . ?
C3 H3 0.9300 . ?
C3 C7 1.359(16) . ?
C3 C8 1.377(16) . ?
C4 C10 1.384(15) . ?
C5 C6 1.402(14) . ?
C5 C11 1.393(16) . ?
C6 C7 1.386(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C12 1.403(17) . ?
C10 H10 0.9300 . ?
C10 C13 1.342(16) . ?
C11 H11 0.9300 . ?
C11 C12 1.340(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O3 149.3(3) . . ?
O1 Mo1 O7 76.7(2) . 3_676 ?
O1 Mo1 O7 78.2(3) . . ?
O3 Mo1 O7 78.0(2) . 3_676 ?
O3 Mo1 O7 78.5(3) . . ?
O5 Mo1 O1 102.4(3) . . ?
O5 Mo1 O3 101.1(3) . . ?
O5 Mo1 O7 174.5(3) . 3_676 ?
O5 Mo1 O7 100.0(3) . . ?
O5 Mo1 O13 105.1(4) . . ?
O7 Mo1 O7 74.5(3) . 3_676 ?
O13 Mo1 O1 96.1(3) . . ?
O13 Mo1 O3 96.6(3) . . ?
O13 Mo1 O7 154.9(3) . . ?
O13 Mo1 O7 80.4(3) . 3_676 ?
O1 Mo2 O3 72.3(3) . 3_676 ?
O1 Mo2 O7 73.6(2) . . ?
O2 Mo2 O1 146.2(3) . . ?
O2 Mo2 O3 82.2(3) . 3_676 ?
O2 Mo2 O7 77.8(3) . . ?
O7 Mo2 O3 72.1(2) . 3_676 ?
O10 Mo2 O1 100.2(3) . . ?
O10 Mo2 O2 100.8(3) . . ?
O10 Mo2 O3 168.0(3) . 3_676 ?
O10 Mo2 O7 97.0(3) . . ?
O10 Mo2 O12 104.6(4) . . ?
O12 Mo2 O1 99.5(3) . . ?
O12 Mo2 O2 100.4(3) . . ?
O12 Mo2 O3 86.1(3) . 3_676 ?
O12 Mo2 O7 158.3(3) . . ?
O3 Mo3 O1 72.3(3) . 3_676 ?
O3 Mo3 O7 74.7(2) . . ?
O4 Mo3 O1 83.5(3) . 3_676 ?
O4 Mo3 O3 148.5(3) . . ?
O4 Mo3 O7 78.9(3) . . ?
O6 Mo3 O1 87.1(3) . 3_676 ?
O6 Mo3 O3 97.0(3) . . ?
O6 Mo3 O4 101.8(3) . . ?
O6 Mo3 O7 159.2(3) . . ?
O7 Mo3 O1 72.2(2) . 3_676 ?
O11 Mo3 O1 164.4(3) . 3_676 ?
O11 Mo3 O3 95.9(3) . . ?
O11 Mo3 O4 103.4(3) . . ?
O11 Mo3 O6 104.7(4) . . ?
O11 Mo3 O7 95.3(3) . . ?
O2 Mo4 O4 144.0(3) . . ?
O2 Mo4 O7 73.9(2) . . ?
O2 Mo4 O13 78.6(3) . 3_676 ?
O4 Mo4 O7 72.8(3) . . ?
O4 Mo4 O13 77.7(3) . 3_676 ?
O8 Mo4 O2 98.2(3) . . ?
O8 Mo4 O4 96.9(3) . . ?
O8 Mo4 O7 93.4(3) . . ?
O8 Mo4 O13 163.3(3) . 3_676 ?
O13 Mo4 O7 70.0(2) 3_676 . ?
O14 Mo4 O2 104.0(3) . . ?
O14 Mo4 O4 103.2(3) . . ?
O14 Mo4 O7 161.4(3) . . ?
O14 Mo4 O8 105.2(4) . . ?
O14 Mo4 O13 91.4(3) . 3_676 ?
O8 Co1 O8 180.0 3_666 . ?
O8 Co1 O9 88.6(3) . 3_666 ?
O8 Co1 O9 88.6(3) 3_666 . ?
O8 Co1 O9 91.4(3) . . ?
O8 Co1 O9 91.4(3) 3_666 3_666 ?
O8 Co1 N1 86.8(3) 3_666 3_666 ?
O8 Co1 N1 93.2(3) 3_666 . ?
O8 Co1 N1 93.2(3) . 3_666 ?
O8 Co1 N1 86.8(3) . . ?
O9 Co1 O9 180.0 3_666 . ?
N1 Co1 O9 102.0(3) 3_666 . ?
N1 Co1 O9 102.0(3) . 3_666 ?
N1 Co1 O9 78.0(3) 3_666 3_666 ?
N1 Co1 O9 78.0(3) . . ?
N1 Co1 N1 180.0 3_666 . ?
Mo1 O1 Mo2 109.0(3) . . ?
Mo1 O1 Mo3 109.8(3) . 3_676 ?
Mo2 O1 Mo3 104.9(3) . 3_676 ?
Mo4 O2 Mo2 117.5(3) . . ?
Mo1 O3 Mo2 109.7(3) . 3_676 ?
Mo1 O3 Mo3 107.2(3) . . ?
Mo3 O3 Mo2 103.3(3) . 3_676 ?
Mo3 O4 Mo4 117.3(3) . . ?
Mo1 O7 Mo1 105.5(3) . 3_676 ?
Mo1 O7 Mo2 91.6(2) . . ?
Mo1 O7 Mo3 92.6(2) . . ?
Mo1 O7 Mo4 90.1(2) 3_676 . ?
Mo1 O7 Mo4 164.4(3) . . ?
Mo2 O7 Mo1 97.5(2) . 3_676 ?
Mo2 O7 Mo4 85.4(2) . . ?
Mo3 O7 Mo1 98.1(2) . 3_676 ?
Mo3 O7 Mo2 162.0(3) . . ?
Mo3 O7 Mo4 85.8(2) . . ?
Mo4 O8 Co1 164.7(4) . . ?
C1 O9 Co1 112.3(6) . . ?
Mo1 O13 Mo4 119.5(4) . 3_676 ?
N4 N1 Co1 141.0(7) . . ?
C4 N1 Co1 113.7(7) . . ?
C4 N1 N4 103.9(9) . . ?
C1 N2 H2 117.8 . . ?
C1 N2 C2 124.4(9) . . ?
C2 N2 H2 117.8 . . ?
C8 N3 C5 122.0(10) . . ?
O9 C1 N2 121.6(9) . . ?
O9 C1 C4 121.1(9) . . ?
N2 C1 C4 117.3(9) . . ?
N1 N4 H4 124.1 . . ?
N1 N4 C13 111.9(9) . . ?
C13 N4 H4 124.1 . . ?
C6 C2 N2 119.6(9) . . ?
C9 C2 N2 118.8(10) . . ?
C9 C2 C6 121.1(10) . . ?
C7 C3 H3 121.0 . . ?
C7 C3 C8 118.0(11) . . ?
C8 C3 H3 121.0 . . ?
N1 C4 C1 113.4(9) . . ?
N1 C4 C10 111.6(10) . . ?
C10 C4 C1 135.0(10) . . ?
N3 C5 C6 117.2(10) . . ?
N3 C5 C11 120.2(10) . . ?
C11 C5 C6 122.6(10) . . ?
C5 C6 C2 116.5(10) . . ?
C7 C6 C2 123.8(10) . . ?
C7 C6 C5 119.7(10) . . ?
C3 C7 C6 120.5(11) . . ?
C3 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N3 C8 C3 122.6(12) . . ?
N3 C8 H8 118.7 . . ?
C3 C8 H8 118.7 . . ?
C2 C9 H9 120.6 . . ?
C2 C9 C12 118.8(11) . . ?
C12 C9 H9 120.6 . . ?
C4 C10 H10 127.4 . . ?
C13 C10 C4 105.2(11) . . ?
C13 C10 H10 127.4 . . ?
C5 C11 H11 121.0 . . ?
C12 C11 C5 117.9(11) . . ?
C12 C11 H11 121.0 . . ?
C9 C12 H12 118.5 . . ?
C11 C12 C9 123.0(12) . . ?
C11 C12 H12 118.5 . . ?
N4 C13 H13 126.3 . . ?
C10 C13 N4 107.4(11) . . ?
C10 C13 H13 126.3 . . ?

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 O9 C1 N2 174.5(8) . . . . ?
Co1 O9 C1 C4 -4.9(12) . . . . ?
Co1 N1 N4 C13 -161.0(10) . . . . ?
Co1 N1 C4 C1 -14.0(11) . . . . ?
Co1 N1 C4 C10 165.5(8) . . . . ?
O1 Mo1 O13 Mo4 76.6(4) . . . 3_676 ?
O1 Mo3 O4 Mo4 94.4(4) 3_676 . . . ?
O2 Mo4 O8 Co1 -146.5(17) . . . . ?
O3 Mo1 O13 Mo4 -75.3(4) . . . 3_676 ?
O3 Mo3 O4 Mo4 54.7(7) . . . . ?
O4 Mo4 O8 Co1 66.3(17) . . . . ?
O5 Mo1 O13 Mo4 -178.8(4) . . . 3_676 ?
O6 Mo3 O4 Mo4 -179.9(4) . . . . ?
O7 Mo1 O13 Mo4 1.6(9) . . . 3_676 ?
O7 Mo1 O13 Mo4 1.2(3) 3_676 . . 3_676 ?
O7 Mo3 O4 Mo4 21.3(4) . . . . ?
O7 Mo4 O8 Co1 139.4(17) . . . . ?
O9 C1 C4 N1 13.1(14) . . . . ?
O9 C1 C4 C10 -166.3(12) . . . . ?
O11 Mo3 O4 Mo4 -71.5(4) . . . . ?
O13 Mo4 O8 Co1 136.1(14) 3_676 . . . ?
O14 Mo4 O8 Co1 -39.5(18) . . . . ?
N1 N4 C13 C10 -1.3(16) . . . . ?
N1 C4 C10 C13 2.9(14) . . . . ?
N2 C1 C4 N1 -166.3(9) . . . . ?
N2 C1 C4 C10 14.3(18) . . . . ?
N2 C2 C6 C5 -170.1(9) . . . . ?
N2 C2 C6 C7 8.9(15) . . . . ?
N2 C2 C9 C12 171.3(10) . . . . ?
N3 C5 C6 C2 177.9(9) . . . . ?
N3 C5 C6 C7 -1.1(14) . . . . ?
N3 C5 C11 C12 -178.5(10) . . . . ?
C1 N2 C2 C6 -108.5(12) . . . . ?
C1 N2 C2 C9 79.7(14) . . . . ?
C1 C4 C10 C13 -177.7(12) . . . . ?
N4 N1 C4 C1 176.9(8) . . . . ?
N4 N1 C4 C10 -3.6(12) . . . . ?
C2 N2 C1 O9 4.8(16) . . . . ?
C2 N2 C1 C4 -175.8(9) . . . . ?
C2 C6 C7 C3 -177.9(10) . . . . ?
C2 C9 C12 C11 -0.3(17) . . . . ?
C4 N1 N4 C13 3.0(13) . . . . ?
C4 C10 C13 N4 -0.9(15) . . . . ?
C5 N3 C8 C3 0.0(17) . . . . ?
C5 C6 C7 C3 1.1(16) . . . . ?
C5 C11 C12 C9 -0.3(17) . . . . ?
C6 C2 C9 C12 -0.3(16) . . . . ?
C6 C5 C11 C12 1.7(16) . . . . ?
C7 C3 C8 N3 -0.1(18) . . . . ?
C8 N3 C5 C6 0.6(15) . . . . ?
C8 N3 C5 C11 -179.3(10) . . . . ?
C8 C3 C7 C6 -0.4(17) . . . . ?
C9 C2 C6 C5 1.6(15) . . . . ?
C9 C2 C6 C7 -179.5(10) . . . . ?
C11 C5 C6 C2 -2.3(15) . . . . ?
C11 C5 C6 C7 178.7(10) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2055246'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;BoHai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Mo8 N8 O28 Zn'
_chemical_formula_sum            'C26 H20 Mo8 N8 O28 Zn'
_chemical_formula_weight         1725.39
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.3998(3)
_cell_length_b                   12.4831(4)
_cell_length_c                   20.0657(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.1060(10)
_cell_angle_gamma                90
_cell_volume                     2098.60(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.977
_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    2.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15096
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4781
_reflns_number_total             5266
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      82.470
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+2.7016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
;
_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
Mo1 Mo 0.30289(3) 0.96603(2) 0.52482(2) 0.01402(5) Uani 1 1 d . . . . .
Mo2 Mo 0.60567(3) 0.87327(2) 0.61368(2) 0.01642(6) Uani 1 1 d . . . . .
Mo3 Mo 0.42520(3) 0.85116(2) 0.39513(2) 0.01590(6) Uani 1 1 d . . . . .
Mo4 Mo 0.73623(3) 0.75790(2) 0.48192(2) 0.01755(6) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.500000 0.500000 0.02273(10) Uani 1 2 d S . P . .
O1 O 0.2814(2) 0.96645(14) 0.42669(9) 0.0162(4) Uani 1 1 d . . . . .
O2 O 0.7787(2) 0.80891(15) 0.57098(9) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.4366(2) 0.98426(14) 0.60770(9) 0.0168(4) Uani 1 1 d . . . . .
O4 O 0.6310(2) 0.79013(16) 0.39649(9) 0.0212(4) Uani 1 1 d . . . . .
O5 O 0.5824(2) 0.48198(17) 0.60095(10) 0.0252(4) Uani 1 1 d . . . . .
O6 O 0.5215(2) 0.88996(15) 0.50134(9) 0.0166(4) Uani 1 1 d . . . . .
O7 O 0.1762(2) 1.07534(16) 0.53623(9) 0.0207(4) Uani 1 1 d . . . . .
O8 O 0.3782(3) 0.86629(16) 0.31105(10) 0.0245(4) Uani 1 1 d . . . . .
O9 O 0.3111(3) 0.74683(16) 0.41737(10) 0.0253(4) Uani 1 1 d . . . . .
O10 O 0.6997(3) 0.90557(17) 0.68914(10) 0.0265(4) Uani 1 1 d . . . . .
O11 O 0.6191(3) 0.65020(16) 0.50012(10) 0.0281(5) Uani 1 1 d . . . . .
O12 O 0.4939(3) 0.76423(16) 0.62919(11) 0.0274(5) Uani 1 1 d . . . . .
O13 O 0.1951(2) 0.85701(16) 0.54136(10) 0.0251(4) Uani 1 1 d . . . . .
O14 O 0.9086(3) 0.70235(19) 0.46140(11) 0.0317(5) Uani 1 1 d D . . . .
N1 N 1.0040(3) 0.5863(2) 0.83900(13) 0.0291(6) Uani 1 1 d . . . . .
H1 H 1.082964 0.562812 0.864559 0.035 Uiso 1 1 calc R U . . .
N2 N 0.3064(3) 0.5633(2) 0.54897(12) 0.0247(5) Uani 1 1 d . . . . .
N3 N 0.5139(3) 0.5142(2) 0.70603(12) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.442324 0.541342 0.729547 0.031 Uiso 1 1 calc R U . . .
C1 C 0.7685(3) 0.5527(2) 0.76819(13) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.3212(4) 0.5434(2) 0.61446(14) 0.0216(6) Uani 1 1 d . . . . .
N4 N 0.1584(4) 0.5960(2) 0.53581(14) 0.0370(7) Uani 1 1 d D . . . .
C3 C 0.4831(3) 0.5096(2) 0.64026(14) 0.0202(5) Uani 1 1 d . . . . .
C4 C 0.8992(3) 0.5133(3) 0.80951(14) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.7550(4) 0.6644(3) 0.75848(15) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.670549 0.691955 0.731218 0.033 Uiso 1 1 calc R U . . .
C6 C 0.8650(4) 0.7321(3) 0.78883(17) 0.0322(7) Uani 1 1 d . . . . .
H6 H 0.856467 0.805632 0.781943 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6578(4) 0.4771(2) 0.74009(13) 0.0237(6) Uani 1 1 d . . . . .
C8 C 0.9899(4) 0.6906(3) 0.83013(16) 0.0331(7) Uani 1 1 d . . . . .
H8 H 1.063869 0.736659 0.851637 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9204(4) 0.4032(3) 0.82096(16) 0.0318(7) Uani 1 1 d . . . . .
H9 H 1.005956 0.378346 0.848662 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8138(4) 0.3336(3) 0.79091(17) 0.0337(7) Uani 1 1 d . . . . .
H10 H 0.828633 0.260350 0.797079 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6809(4) 0.3706(3) 0.75052(16) 0.0308(7) Uani 1 1 d . . . . .
H11 H 0.608532 0.321631 0.730847 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1783(4) 0.5605(3) 0.64384(17) 0.0362(8) Uani 1 1 d . . . . .
H12 H 0.156951 0.551036 0.688308 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0762(4) 0.5946(4) 0.5917(2) 0.0467(10) Uani 1 1 d . . . . .
H13 H -0.030335 0.613516 0.594228 0.056 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
Mo1 O1 1.9645(18) . ?
Mo1 O3 1.9524(18) . ?
Mo1 O6 2.1495(18) . ?
Mo1 O6 2.4070(19) 3_676 ?
Mo1 O7 1.7553(19) . ?
Mo1 O13 1.681(2) . ?
Mo2 O1 2.3812(19) 3_676 ?
Mo2 O2 1.916(2) . ?
Mo2 O3 1.9813(19) . ?
Mo2 O6 2.3231(17) . ?
Mo2 O10 1.705(2) . ?
Mo2 O12 1.695(2) . ?
Mo3 O1 2.0104(18) . ?
Mo3 O3 2.3623(19) 3_676 ?
Mo3 O4 1.8878(19) . ?
Mo3 O6 2.2767(17) . ?
Mo3 O8 1.7154(19) . ?
Mo3 O9 1.696(2) . ?
Mo4 O2 1.9065(18) . ?
Mo4 O4 1.9143(18) . ?
Mo4 O6 2.4946(18) . ?
Mo4 O7 2.246(2) 3_676 ?
Mo4 O11 1.721(2) . ?
Mo4 O14 1.683(2) . ?
Zn1 O5 2.1053(19) 3_666 ?
Zn1 O5 2.1052(19) . ?
Zn1 O11 2.125(2) . ?
Zn1 O11 2.125(2) 3_666 ?
Zn1 N2 2.113(3) . ?
Zn1 N2 2.113(3) 3_666 ?
O5 C3 1.237(3) . ?
N1 H1 0.8600 . ?
N1 C4 1.371(4) . ?
N1 C8 1.319(4) . ?
N2 C2 1.334(4) . ?
N2 N4 1.316(4) . ?
N3 H3 0.8600 . ?
N3 C3 1.328(3) . ?
N3 C7 1.423(4) . ?
C1 C4 1.416(4) . ?
C1 C5 1.411(4) . ?
C1 C7 1.414(4) . ?
C2 C3 1.481(4) . ?
C2 C12 1.392(4) . ?
N4 C13 1.360(5) . ?
C4 C9 1.403(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(5) . ?
C6 H6 0.9300 . ?
C6 C8 1.390(5) . ?
C7 C11 1.358(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.358(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.409(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O6 78.48(7) . . ?
O1 Mo1 O6 78.07(7) . 3_676 ?
O3 Mo1 O1 149.27(8) . . ?
O3 Mo1 O6 76.97(7) . 3_676 ?
O3 Mo1 O6 77.86(7) . . ?
O6 Mo1 O6 74.67(7) . 3_676 ?
O7 Mo1 O1 96.63(8) . . ?
O7 Mo1 O3 96.63(8) . . ?
O7 Mo1 O6 155.14(8) . . ?
O7 Mo1 O6 80.47(8) . 3_676 ?
O13 Mo1 O1 100.82(9) . . ?
O13 Mo1 O3 102.21(9) . . ?
O13 Mo1 O6 99.57(9) . . ?
O13 Mo1 O6 174.24(9) . 3_676 ?
O13 Mo1 O7 105.29(10) . . ?
O2 Mo2 O1 82.34(7) . 3_676 ?
O2 Mo2 O3 146.04(8) . . ?
O2 Mo2 O6 77.96(7) . . ?
O3 Mo2 O1 72.13(7) . 3_676 ?
O3 Mo2 O6 73.24(7) . . ?
O6 Mo2 O1 72.27(6) . 3_676 ?
O10 Mo2 O1 86.15(9) . 3_676 ?
O10 Mo2 O2 100.28(9) . . ?
O10 Mo2 O3 99.94(9) . . ?
O10 Mo2 O6 158.41(9) . . ?
O12 Mo2 O1 167.61(8) . 3_676 ?
O12 Mo2 O2 101.14(9) . . ?
O12 Mo2 O3 99.71(9) . . ?
O12 Mo2 O6 96.67(9) . . ?
O12 Mo2 O10 104.73(10) . . ?
O1 Mo3 O3 72.09(7) . 3_676 ?
O1 Mo3 O6 74.59(7) . . ?
O4 Mo3 O1 148.75(8) . . ?
O4 Mo3 O3 84.28(8) . 3_676 ?
O4 Mo3 O6 78.97(7) . . ?
O6 Mo3 O3 72.26(6) . 3_676 ?
O8 Mo3 O1 97.47(9) . . ?
O8 Mo3 O3 87.67(8) . 3_676 ?
O8 Mo3 O4 101.80(9) . . ?
O8 Mo3 O6 159.80(9) . . ?
O9 Mo3 O1 95.92(9) . . ?
O9 Mo3 O3 164.21(9) . 3_676 ?
O9 Mo3 O4 102.74(9) . . ?
O9 Mo3 O6 94.98(8) . . ?
O9 Mo3 O8 104.41(10) . . ?
O2 Mo4 O4 144.35(8) . . ?
O2 Mo4 O6 73.84(7) . . ?
O2 Mo4 O7 78.53(8) . 3_676 ?
O4 Mo4 O6 73.05(7) . . ?
O4 Mo4 O7 78.20(8) . 3_676 ?
O7 Mo4 O6 70.22(7) 3_676 . ?
O11 Mo4 O2 97.67(9) . . ?
O11 Mo4 O4 96.89(9) . . ?
O11 Mo4 O6 93.01(9) . . ?
O11 Mo4 O7 163.22(9) . 3_676 ?
O14 Mo4 O2 105.10(10) . . ?
O14 Mo4 O4 102.57(10) . . ?
O14 Mo4 O6 162.71(10) . . ?
O14 Mo4 O7 92.57(10) . 3_676 ?
O14 Mo4 O11 104.19(11) . . ?
O5 Zn1 O5 180.0 . 3_666 ?
O5 Zn1 O11 88.33(8) 3_666 3_666 ?
O5 Zn1 O11 91.67(8) 3_666 . ?
O5 Zn1 O11 88.33(8) . . ?
O5 Zn1 O11 91.67(8) . 3_666 ?
O5 Zn1 N2 78.67(8) . . ?
O5 Zn1 N2 101.33(8) 3_666 . ?
O5 Zn1 N2 101.33(8) . 3_666 ?
O5 Zn1 N2 78.67(8) 3_666 3_666 ?
O11 Zn1 O11 180.00(11) . 3_666 ?
N2 Zn1 O11 92.71(9) . . ?
N2 Zn1 O11 87.29(9) . 3_666 ?
N2 Zn1 O11 92.71(9) 3_666 3_666 ?
N2 Zn1 O11 87.29(9) 3_666 . ?
N2 Zn1 N2 180.00(8) . 3_666 ?
Mo1 O1 Mo2 109.44(8) . 3_676 ?
Mo1 O1 Mo3 107.43(8) . . ?
Mo3 O1 Mo2 103.37(8) . 3_676 ?
Mo4 O2 Mo2 117.54(9) . . ?
Mo1 O3 Mo2 109.65(9) . . ?
Mo1 O3 Mo3 109.55(8) . 3_676 ?
Mo2 O3 Mo3 104.98(8) . 3_676 ?
Mo3 O4 Mo4 117.47(10) . . ?
C3 O5 Zn1 113.17(17) . . ?
Mo1 O6 Mo1 105.33(7) . 3_676 ?
Mo1 O6 Mo2 91.85(7) . . ?
Mo1 O6 Mo3 92.71(7) . . ?
Mo1 O6 Mo4 89.90(6) 3_676 . ?
Mo1 O6 Mo4 164.75(9) . . ?
Mo2 O6 Mo1 97.47(7) . 3_676 ?
Mo2 O6 Mo4 85.36(6) . . ?
Mo3 O6 Mo1 97.87(7) . 3_676 ?
Mo3 O6 Mo2 162.22(9) . . ?
Mo3 O6 Mo4 85.74(6) . . ?
Mo1 O7 Mo4 119.39(10) . 3_676 ?
Mo4 O11 Zn1 164.91(13) . . ?
C4 N1 H1 118.4 . . ?
C8 N1 H1 118.4 . . ?
C8 N1 C4 123.3(3) . . ?
C2 N2 Zn1 111.54(19) . . ?
N4 N2 Zn1 140.3(2) . . ?
N4 N2 C2 106.0(3) . . ?
C3 N3 H3 117.9 . . ?
C3 N3 C7 124.2(3) . . ?
C7 N3 H3 117.9 . . ?
C5 C1 C4 118.4(3) . . ?
C5 C1 C7 124.1(3) . . ?
C7 C1 C4 117.5(3) . . ?
N2 C2 C3 114.6(3) . . ?
N2 C2 C12 111.4(3) . . ?
C12 C2 C3 134.0(3) . . ?
N2 N4 C13 111.0(3) . . ?
O5 C3 N3 123.6(3) . . ?
O5 C3 C2 120.0(2) . . ?
N3 C3 C2 116.3(3) . . ?
N1 C4 C1 118.0(3) . . ?
N1 C4 C9 120.7(3) . . ?
C9 C4 C1 121.4(3) . . ?
C1 C5 H5 119.8 . . ?
C6 C5 C1 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C8 119.6(3) . . ?
C8 C6 H6 120.2 . . ?
C1 C7 N3 119.1(3) . . ?
C11 C7 N3 120.0(3) . . ?
C11 C7 C1 120.6(3) . . ?
N1 C8 C6 120.4(3) . . ?
N1 C8 H8 119.8 . . ?
C6 C8 H8 119.8 . . ?
C4 C9 H9 120.6 . . ?
C10 C9 C4 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C7 C11 C10 120.6(3) . . ?
C7 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C2 C12 H12 128.2 . . ?
C13 C12 C2 103.7(3) . . ?
C13 C12 H12 128.2 . . ?
N4 C13 C12 107.8(3) . . ?
N4 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?

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
Zn1 O5 C3 N3 -173.8(2) . . . . ?
Zn1 O5 C3 C2 4.1(3) . . . . ?
Zn1 N2 C2 C3 15.6(3) . . . . ?
Zn1 N2 C2 C12 -165.1(2) . . . . ?
Zn1 N2 N4 C13 159.1(3) . . . . ?
O1 Mo1 O7 Mo4 -75.69(11) . . . 3_676 ?
O1 Mo3 O4 Mo4 53.1(2) . . . . ?
O2 Mo4 O11 Zn1 -149.9(5) . . . . ?
O3 Mo1 O7 Mo4 76.52(11) . . . 3_676 ?
O3 Mo3 O4 Mo4 93.52(11) 3_676 . . . ?
O4 Mo4 O11 Zn1 62.7(5) . . . . ?
O6 Mo1 O7 Mo4 0.98(9) 3_676 . . 3_676 ?
O6 Mo1 O7 Mo4 1.2(2) . . . 3_676 ?
O6 Mo3 O4 Mo4 20.53(10) . . . . ?
O6 Mo4 O11 Zn1 136.0(5) . . . . ?
O7 Mo4 O11 Zn1 134.5(4) 3_676 . . . ?
O8 Mo3 O4 Mo4 179.93(11) . . . . ?
O9 Mo3 O4 Mo4 -72.14(13) . . . . ?
O13 Mo1 O7 Mo4 -178.85(10) . . . 3_676 ?
O14 Mo4 O11 Zn1 -42.1(5) . . . . ?
N1 C4 C9 C10 179.9(3) . . . . ?
N2 C2 C3 O5 -13.9(4) . . . . ?
N2 C2 C3 N3 164.2(3) . . . . ?
N2 C2 C12 C13 -1.3(4) . . . . ?
N2 N4 C13 C12 0.8(5) . . . . ?
N3 C7 C11 C10 -172.4(3) . . . . ?
C1 C4 C9 C10 0.8(5) . . . . ?
C1 C5 C6 C8 -0.7(5) . . . . ?
C1 C7 C11 C10 1.6(5) . . . . ?
C2 N2 N4 C13 -1.6(4) . . . . ?
C2 C12 C13 N4 0.3(4) . . . . ?
N4 N2 C2 C3 -177.5(2) . . . . ?
N4 N2 C2 C12 1.8(4) . . . . ?
C3 N3 C7 C1 108.4(3) . . . . ?
C3 N3 C7 C11 -77.5(4) . . . . ?
C3 C2 C12 C13 177.9(3) . . . . ?
C4 N1 C8 C6 -0.5(5) . . . . ?
C4 C1 C5 C6 -0.6(5) . . . . ?
C4 C1 C7 N3 171.4(3) . . . . ?
C4 C1 C7 C11 -2.6(4) . . . . ?
C4 C9 C10 C11 -2.0(5) . . . . ?
C5 C1 C4 N1 1.3(4) . . . . ?
C5 C1 C4 C9 -179.6(3) . . . . ?
C5 C1 C7 N3 -7.4(4) . . . . ?
C5 C1 C7 C11 178.5(3) . . . . ?
C5 C6 C8 N1 1.3(5) . . . . ?
C7 N3 C3 O5 -7.2(5) . . . . ?
C7 N3 C3 C2 174.8(3) . . . . ?
C7 C1 C4 N1 -177.6(3) . . . . ?
C7 C1 C4 C9 1.5(4) . . . . ?
C7 C1 C5 C6 178.3(3) . . . . ?
C8 N1 C4 C1 -0.8(4) . . . . ?
C8 N1 C4 C9 -179.9(3) . . . . ?
C9 C10 C11 C7 0.8(5) . . . . ?
C12 C2 C3 O5 166.9(3) . . . . ?
C12 C2 C3 N3 -15.0(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
_database_code_depnum_ccdc_archive 'CCDC 2055244'
loop_
_audit_author_name
_audit_author_address
'Lei Li'
;BoHai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_audit_creation_date             2020-11-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.11 svn.r5b043f8a for OlexSys, GUI svn.r6175)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C21 H19 N6 Ni O5'
_chemical_formula_sum            'C21 H19 Mo4 N6 Ni O18'
_chemical_formula_weight         1085.89
_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'
Ni Ni 0.3393 1.1124 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9580(9)
_cell_length_b                   16.5096(9)
_cell_length_c                   16.5324(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.4020(10)
_cell_angle_gamma                90
_cell_volume                     4055.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.11
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.729
_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    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23118
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             7201
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.133
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.282
_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     453
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1897P)²+23.3243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2731
_refine_ls_wR_factor_ref         0.3097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N5(H5), C5(H5A), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mo1 Mo 0.61495(8) 1.03085(7) 0.04149(8) 0.0320(4) Uani 1 1 d . . . . .
Mo2 Mo 0.42709(9) 0.94925(8) 0.17907(8) 0.0378(4) Uani 1 1 d . . . . .
Mo3 Mo 0.56748(9) 0.85958(8) 0.10318(9) 0.0396(4) Uani 1 1 d . . . . .
Mo4 Mo 0.48107(10) 1.12305(8) 0.11652(9) 0.0403(4) Uani 1 1 d . . . . .
Ni1 Ni 0.33979(14) 0.62623(12) 0.13819(14) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.5158(6) 0.9904(5) 0.0877(6) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.6181(6) 0.9136(6) 0.0220(6) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.5475(7) 1.1309(6) 0.0352(7) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.3681(7) 0.5622(6) 0.2560(7) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.4702(7) 0.8506(6) 0.1426(7) 0.040(2) Uani 1 1 d . . . . .
O6 O 0.6569(7) 1.0590(6) -0.0391(7) 0.041(2) Uani 1 1 d . . . . .
O1W O 0.4562(6) 0.6923(6) 0.1891(7) 0.042(2) Uani 1 1 d . . . . .
H1WA H 0.466281 0.702457 0.242229 0.063 Uiso 1 1 d R U . . .
H1WB H 0.448448 0.738612 0.164858 0.063 Uiso 1 1 d R U . . .
O7 O 0.3988(7) 1.0598(6) 0.1514(7) 0.044(3) Uani 1 1 d . . . . .
O8 O 0.7040(8) 1.0415(7) 0.1363(7) 0.055(3) Uani 1 1 d . . . . .
N1 N 0.6159(8) -0.0157(7) 0.4597(8) 0.040(3) Uani 1 1 d . . . . .
H1 H 0.586736 -0.030959 0.407131 0.048 Uiso 1 1 calc R U . . .
O9 O 0.7301(8) -0.0494(7) 0.5848(8) 0.056(3) Uani 1 1 d . . . . .
O10 O 0.3414(8) 0.9168(8) 0.2074(8) 0.057(3) Uani 1 1 d . . . . .
O11 O 0.6562(8) 0.8771(8) 0.1975(7) 0.057(3) Uani 1 1 d . . . . .
O12 O 0.4324(9) 1.2157(7) 0.1029(8) 0.060(3) Uani 1 1 d . . . . .
O13 O 0.5167(8) 0.9609(7) 0.2752(8) 0.058(3) Uani 1 1 d . . . . .
O14 O 0.4994(8) 0.2766(7) 0.6417(8) 0.060(3) Uani 1 1 d . . . . .
O15 O 0.5707(9) 1.1296(8) 0.2100(8) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.2742(8) 0.6973(8) 0.1976(10) 0.049(4) Uani 1 1 d . . . . .
O16 O 0.5781(9) 0.7596(7) 0.0777(9) 0.063(3) Uani 1 1 d . . . . .
N3 N 0.7821(9) -0.1743(8) 0.5169(9) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.5241(9) 0.2033(8) 0.5315(9) 0.032(3) Uani 1 1 d . . . . .
N4 N 0.3355(9) 0.5575(7) 0.3785(9) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.309051 0.584931 0.406435 0.054 Uiso 1 1 calc R U . . .
O2W O 0.4171(10) 0.5449(8) 0.1018(10) 0.082(4) Uani 1 1 d . . . . .
H2WA H 0.440418 0.499035 0.127796 0.124 Uiso 1 1 d R U . . .
H2WB H 0.434424 0.547340 0.056799 0.124 Uiso 1 1 d R U . . .
C2 C 0.7067(10) -0.1345(8) 0.4656(10) 0.037(3) Uani 1 1 d . . . . .
N5 N 0.7281(10) -0.2312(8) 0.3873(9) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.722795 -0.263912 0.345205 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3755(9) 0.4878(8) 0.4195(9) 0.033(3) Uani 1 1 d . . . . .
C4 C 0.4523(9) 0.3447(9) 0.5101(9) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.4951(10) 0.1774(9) 0.4462(10) 0.041(4) Uani 1 1 d . . . . .
H5A H 0.454313 0.208800 0.402917 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3302(10) 0.5906(9) 0.3031(11) 0.040(3) Uani 1 1 d . . . . .
N6 N 0.1987(9) 0.7754(8) 0.2529(11) 0.057(4) Uani 1 1 d . . . . .
C7 C 0.5839(10) 0.1515(9) 0.5949(11) 0.043(4) Uani 1 1 d . . . . .
H7 H 0.602941 0.166415 0.653111 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3936(10) 0.3930(9) 0.5365(10) 0.040(4) Uani 1 1 d . . . . .
H8 H 0.380032 0.379223 0.584888 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4368(11) 0.4421(9) 0.3914(11) 0.046(4) Uani 1 1 d . . . . .
H9 H 0.454317 0.458661 0.346187 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4930(9) 0.2756(9) 0.5645(9) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.3574(11) 0.4605(9) 0.4885(12) 0.048(4) Uani 1 1 d . . . . .
H11 H 0.316781 0.490420 0.504774 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5265(12) 0.1043(9) 0.4240(11) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.506121 0.087637 0.366327 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4690(12) 0.3677(10) 0.4402(11) 0.052(4) Uani 1 1 d . . . . .
H13 H 0.504015 0.333393 0.420904 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2268(12) 0.7636(9) 0.1872(11) 0.050(4) Uani 1 1 d . . . . .
H14 H 0.214172 0.798279 0.139917 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6837(11) -0.0631(9) 0.5072(10) 0.042(4) Uani 1 1 d . . . . .
C16 C 0.6152(11) 0.0788(10) 0.5729(10) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.654298 0.045726 0.615604 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6722(11) -0.1678(10) 0.3833(11) 0.051(4) Uani 1 1 d . . . . .
H17 H 0.622369 -0.150871 0.336226 0.061 Uiso 1 1 calc R U . . .
C18 C 0.5868(10) 0.0575(9) 0.4866(11) 0.042(4) Uani 1 1 d . . . . .
C19 C 0.2793(10) 0.6657(10) 0.2746(11) 0.047(4) Uani 1 1 d . . . . .
C20 C 0.7932(11) -0.2351(9) 0.4670(11) 0.049(4) Uani 1 1 d . . . . .
H20 H 0.838677 -0.273716 0.484861 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2321(12) 0.7163(10) 0.3102(13) 0.058(5) Uani 1 1 d . . . . .
H21 H 0.225292 0.710087 0.363415 0.070 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
Mo1 O1 2.102(9) . ?
Mo1 O1 2.405(9) 3_675 ?
Mo1 O2 1.966(9) . ?
Mo1 O3 1.953(10) . ?
Mo1 O6 1.758(10) . ?
Mo1 O8 1.698(11) . ?
Mo2 O1 2.511(9) . ?
Mo2 O5 1.947(10) . ?
Mo2 O6 2.215(10) 3_675 ?
Mo2 O7 1.896(10) . ?
Mo2 O10 1.687(11) . ?
Mo2 O13 1.717(12) . ?
Mo3 O1 2.292(9) . ?
Mo3 O2 2.010(9) . ?
Mo3 O3 2.359(10) 3_675 ?
Mo3 O5 1.896(10) . ?
Mo3 O11 1.705(12) . ?
Mo3 O16 1.727(12) . ?
Mo4 O1 2.350(9) . ?
Mo4 O2 2.338(10) 3_675 ?
Mo4 O3 1.997(10) . ?
Mo4 O7 1.923(11) . ?
Mo4 O12 1.693(12) . ?
Mo4 O15 1.682(13) . ?
Ni1 O4 2.115(10) . ?
Ni1 O1W 2.051(10) . ?
Ni1 O9 2.080(11) 4_565 ?
Ni1 N2 2.046(15) . ?
Ni1 N3 2.038(13) 4_565 ?
Ni1 O2W 2.056(14) . ?
O4 C6 1.239(18) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8504 . ?
N1 H1 0.8600 . ?
N1 C15 1.334(19) . ?
N1 C18 1.423(19) . ?
O9 C15 1.245(18) . ?
O14 C10 1.243(18) . ?
N2 C14 1.31(2) . ?
N2 C19 1.35(2) . ?
N3 C2 1.362(19) . ?
N3 C20 1.35(2) . ?
C1 C5 1.38(2) . ?
C1 C7 1.419(19) . ?
C1 C10 1.47(2) . ?
N4 H4 0.8600 . ?
N4 C3 1.369(18) . ?
N4 C6 1.34(2) . ?
O2W H2WA 0.8834 . ?
O2W H2WB 0.8844 . ?
C2 C15 1.48(2) . ?
C2 C17 1.38(2) . ?
N5 H5 0.8600 . ?
N5 C17 1.36(2) . ?
N5 C20 1.35(2) . ?
C3 C9 1.44(2) . ?
C3 C11 1.35(2) . ?
C4 C8 1.41(2) . ?
C4 C10 1.452(19) . ?
C4 C13 1.33(2) . ?
C5 H5A 0.9300 . ?
C5 C12 1.41(2) . ?
C6 C19 1.46(2) . ?
N6 C14 1.33(2) . ?
N6 C21 1.33(2) . ?
C7 H7 0.9300 . ?
C7 C16 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C11 1.37(2) . ?
C9 H9 0.9300 . ?
C9 C13 1.46(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C18 1.37(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C16 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C19 C21 1.39(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O1 75.7(4) . 3_675 ?
O2 Mo1 O1 77.1(4) . 3_675 ?
O2 Mo1 O1 79.3(4) . . ?
O3 Mo1 O1 79.3(4) . . ?
O3 Mo1 O1 78.1(4) . 3_675 ?
O3 Mo1 O2 150.5(4) . . ?
O6 Mo1 O1 79.2(4) . 3_675 ?
O6 Mo1 O1 154.8(4) . . ?
O6 Mo1 O2 95.5(4) . . ?
O6 Mo1 O3 95.2(4) . . ?
O8 Mo1 O1 176.1(4) . 3_675 ?
O8 Mo1 O1 100.6(5) . . ?
O8 Mo1 O2 101.0(5) . . ?
O8 Mo1 O3 102.7(5) . . ?
O8 Mo1 O6 104.5(5) . . ?
O5 Mo2 O1 72.5(4) . . ?
O5 Mo2 O6 76.9(4) . 3_675 ?
O6 Mo2 O1 69.3(3) 3_675 . ?
O7 Mo2 O1 74.4(4) . . ?
O7 Mo2 O5 144.2(4) . . ?
O7 Mo2 O6 78.9(4) . 3_675 ?
O10 Mo2 O1 160.9(5) . . ?
O10 Mo2 O5 103.6(5) . . ?
O10 Mo2 O6 91.6(5) . 3_675 ?
O10 Mo2 O7 103.1(5) . . ?
O10 Mo2 O13 105.3(6) . . ?
O13 Mo2 O1 93.7(5) . . ?
O13 Mo2 O5 96.4(5) . . ?
O13 Mo2 O6 162.9(5) . 3_675 ?
O13 Mo2 O7 99.2(5) . . ?
O1 Mo3 O3 73.0(3) . 3_675 ?
O2 Mo3 O1 73.9(3) . . ?
O2 Mo3 O3 71.5(4) . 3_675 ?
O5 Mo3 O1 78.8(4) . . ?
O5 Mo3 O2 147.4(4) . . ?
O5 Mo3 O3 83.9(4) . 3_675 ?
O11 Mo3 O1 95.0(5) . . ?
O11 Mo3 O2 97.7(5) . . ?
O11 Mo3 O3 165.5(5) . 3_675 ?
O11 Mo3 O5 102.1(5) . . ?
O11 Mo3 O16 105.2(6) . . ?
O16 Mo3 O1 159.5(5) . . ?
O16 Mo3 O2 99.3(5) . . ?
O16 Mo3 O3 86.4(5) . 3_675 ?
O16 Mo3 O5 100.1(5) . . ?
O2 Mo4 O1 71.7(3) 3_675 . ?
O3 Mo4 O1 72.7(3) . . ?
O3 Mo4 O2 72.1(4) . 3_675 ?
O7 Mo4 O1 78.0(4) . . ?
O7 Mo4 O2 82.0(4) . 3_675 ?
O7 Mo4 O3 145.6(4) . . ?
O12 Mo4 O1 161.1(5) . . ?
O12 Mo4 O2 89.4(5) . 3_675 ?
O12 Mo4 O3 100.5(5) . . ?
O12 Mo4 O7 101.5(5) . . ?
O15 Mo4 O1 93.6(5) . . ?
O15 Mo4 O2 163.8(5) . 3_675 ?
O15 Mo4 O3 97.6(5) . . ?
O15 Mo4 O7 101.8(5) . . ?
O15 Mo4 O12 105.0(6) . . ?
O1W Ni1 O4 91.8(4) . . ?
O1W Ni1 O9 174.0(5) . 4_565 ?
O1W Ni1 O2W 85.3(5) . . ?
O9 Ni1 O4 87.1(4) 4_565 . ?
N2 Ni1 O4 79.6(5) . . ?
N2 Ni1 O1W 92.5(5) . . ?
N2 Ni1 O9 93.2(5) . 4_565 ?
N2 Ni1 O2W 168.9(6) . . ?
N3 Ni1 O4 165.7(5) 4_565 . ?
N3 Ni1 O1W 102.3(5) 4_565 . ?
N3 Ni1 O9 79.2(5) 4_565 4_565 ?
N3 Ni1 N2 97.0(5) 4_565 . ?
N3 Ni1 O2W 94.0(6) 4_565 . ?
O2W Ni1 O4 89.7(6) . . ?
O2W Ni1 O9 88.8(5) . 4_565 ?
Mo1 O1 Mo1 104.3(4) . 3_675 ?
Mo1 O1 Mo2 165.7(5) . . ?
Mo1 O1 Mo2 89.9(3) 3_675 . ?
Mo1 O1 Mo3 93.0(3) . . ?
Mo1 O1 Mo4 92.4(3) . . ?
Mo3 O1 Mo1 97.0(3) . 3_675 ?
Mo3 O1 Mo2 86.4(3) . . ?
Mo3 O1 Mo4 163.2(4) . . ?
Mo4 O1 Mo1 97.1(3) . 3_675 ?
Mo4 O1 Mo2 84.5(3) . . ?
Mo1 O2 Mo3 106.7(4) . . ?
Mo1 O2 Mo4 111.5(4) . 3_675 ?
Mo3 O2 Mo4 104.2(4) . 3_675 ?
Mo1 O3 Mo3 109.0(4) . 3_675 ?
Mo1 O3 Mo4 109.1(5) . . ?
Mo4 O3 Mo3 104.0(4) . 3_675 ?
C6 O4 Ni1 113.6(10) . . ?
Mo3 O5 Mo2 117.9(5) . . ?
Mo1 O6 Mo2 121.5(5) . 3_675 ?
Ni1 O1W H1WA 109.3 . . ?
Ni1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.5 . . ?
Mo2 O7 Mo4 117.8(5) . . ?
C15 N1 H1 116.5 . . ?
C15 N1 C18 126.9(13) . . ?
C18 N1 H1 116.5 . . ?
C15 O9 Ni1 114.7(10) . 4_666 ?
C14 N2 Ni1 142.3(12) . . ?
C14 N2 C19 106.2(15) . . ?
C19 N2 Ni1 111.4(10) . . ?
C2 N3 Ni1 113.8(10) . 4_666 ?
C20 N3 Ni1 141.0(12) . 4_666 ?
C20 N3 C2 105.2(13) . . ?
C5 C1 C7 116.9(13) . . ?
C5 C1 C10 126.7(12) . . ?
C7 C1 C10 116.2(13) . . ?
C3 N4 H4 114.1 . . ?
C6 N4 H4 114.1 . . ?
C6 N4 C3 131.7(14) . . ?
Ni1 O2W H2WA 127.5 . . ?
Ni1 O2W H2WB 128.5 . . ?
H2WA O2W H2WB 104.0 . . ?
N3 C2 C15 114.1(13) . . ?
N3 C2 C17 111.4(13) . . ?
C17 C2 C15 134.3(14) . . ?
C17 N5 H5 125.0 . . ?
C20 N5 H5 125.0 . . ?
C20 N5 C17 109.9(13) . . ?
N4 C3 C9 122.0(14) . . ?
C11 C3 N4 119.5(13) . . ?
C11 C3 C9 118.5(14) . . ?
C8 C4 C10 116.6(13) . . ?
C13 C4 C8 118.2(14) . . ?
C13 C4 C10 125.1(14) . . ?
C1 C5 H5A 119.5 . . ?
C1 C5 C12 120.9(13) . . ?
C12 C5 H5A 119.5 . . ?
O4 C6 N4 123.5(14) . . ?
O4 C6 C19 117.4(15) . . ?
N4 C6 C19 119.1(14) . . ?
C21 N6 C14 108.0(15) . . ?
C1 C7 H7 118.9 . . ?
C16 C7 C1 122.2(15) . . ?
C16 C7 H7 118.9 . . ?
C4 C8 H8 121.1 . . ?
C11 C8 C4 117.8(15) . . ?
C11 C8 H8 121.1 . . ?
C3 C9 H9 123.0 . . ?
C3 C9 C13 114.1(15) . . ?
C13 C9 H9 123.0 . . ?
O14 C10 C1 118.6(13) . . ?
O14 C10 C4 118.4(13) . . ?
C4 C10 C1 122.9(13) . . ?
C3 C11 C8 125.9(15) . . ?
C3 C11 H11 117.1 . . ?
C8 C11 H11 117.1 . . ?
C5 C12 H12 119.8 . . ?
C18 C12 C5 120.5(15) . . ?
C18 C12 H12 119.8 . . ?
C4 C13 C9 125.3(15) . . ?
C4 C13 H13 117.3 . . ?
C9 C13 H13 117.3 . . ?
N2 C14 N6 111.5(14) . . ?
N2 C14 H14 124.2 . . ?
N6 C14 H14 124.2 . . ?
N1 C15 C2 118.6(14) . . ?
O9 C15 N1 123.3(14) . . ?
O9 C15 C2 118.0(14) . . ?
C7 C16 H16 120.8 . . ?
C18 C16 C7 118.4(14) . . ?
C18 C16 H16 120.8 . . ?
C2 C17 H17 128.1 . . ?
N5 C17 C2 103.9(13) . . ?
N5 C17 H17 128.1 . . ?
C12 C18 N1 117.6(14) . . ?
C12 C18 C16 121.0(15) . . ?
C16 C18 N1 121.4(14) . . ?
N2 C19 C6 117.8(15) . . ?
N2 C19 C21 108.1(15) . . ?
C21 C19 C6 134.1(16) . . ?
N3 C20 H20 125.2 . . ?
N5 C20 N3 109.6(14) . . ?
N5 C20 H20 125.2 . . ?
N6 C21 C19 106.1(17) . . ?
N6 C21 H21 127.0 . . ?
C19 C21 H21 127.0 . . ?

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
Ni1 O4 C6 N4 176.9(12) . . . . ?
Ni1 O4 C6 C19 -4.9(16) . . . . ?
Ni1 O9 C15 N1 -173.5(12) 4_666 . . . ?
Ni1 O9 C15 C2 4.9(19) 4_666 . . . ?
Ni1 N2 C14 N6 177.0(13) . . . . ?
Ni1 N2 C19 C6 1.5(18) . . . . ?
Ni1 N2 C19 C21 -179.0(11) . . . . ?
Ni1 N3 C2 C15 1.8(17) 4_666 . . . ?
Ni1 N3 C2 C17 177.9(11) 4_666 . . . ?
Ni1 N3 C20 N5 -178.4(13) 4_666 . . . ?
O1 Mo1 O6 Mo2 -2.9(14) . . . 3_675 ?
O1 Mo1 O6 Mo2 -2.1(5) 3_675 . . 3_675 ?
O1 Mo2 O7 Mo4 -20.5(5) . . . . ?
O1 Mo3 O5 Mo2 -19.8(5) . . . . ?
O2 Mo1 O6 Mo2 73.6(6) . . . 3_675 ?
O2 Mo3 O5 Mo2 -53.2(11) . . . . ?
O3 Mo1 O6 Mo2 -78.9(6) . . . 3_675 ?
O3 Mo3 O5 Mo2 -93.7(6) 3_675 . . . ?
O4 C6 C19 N2 2(2) . . . . ?
O4 C6 C19 C21 -176.9(17) . . . . ?
O5 Mo2 O7 Mo4 -43.8(11) . . . . ?
O6 Mo2 O7 Mo4 -91.9(6) 3_675 . . . ?
O8 Mo1 O6 Mo2 176.5(6) . . . 3_675 ?
O10 Mo2 O7 Mo4 179.0(6) . . . . ?
O11 Mo3 O5 Mo2 72.9(7) . . . . ?
O13 Mo2 O7 Mo4 70.9(7) . . . . ?
N2 C19 C21 N6 1(2) . . . . ?
O16 Mo3 O5 Mo2 -179.0(6) . . . . ?
N3 C2 C15 N1 173.9(14) . . . . ?
N3 C2 C15 O9 -5(2) . . . . ?
N3 C2 C17 N5 1.7(19) . . . . ?
C1 C5 C12 C18 0(2) . . . . ?
C1 C7 C16 C18 0(2) . . . . ?
N4 C3 C9 C13 -177.1(14) . . . . ?
N4 C3 C11 C8 -178.7(15) . . . . ?
N4 C6 C19 N2 -179.3(14) . . . . ?
N4 C6 C19 C21 1(3) . . . . ?
C2 N3 C20 N5 1.5(18) . . . . ?
C3 N4 C6 O4 -4(3) . . . . ?
C3 N4 C6 C19 177.9(15) . . . . ?
C3 C9 C13 C4 -6(3) . . . . ?
C4 C8 C11 C3 -3(3) . . . . ?
C5 C1 C7 C16 2(2) . . . . ?
C5 C1 C10 O14 154.9(15) . . . . ?
C5 C1 C10 C4 -23(2) . . . . ?
C5 C12 C18 N1 -179.9(15) . . . . ?
C5 C12 C18 C16 3(3) . . . . ?
C6 N4 C3 C9 12(3) . . . . ?
C6 N4 C3 C11 -168.2(16) . . . . ?
C6 C19 C21 N6 -179.2(17) . . . . ?
C7 C1 C5 C12 -2(2) . . . . ?
C7 C1 C10 O14 -19(2) . . . . ?
C7 C1 C10 C4 163.1(13) . . . . ?
C7 C16 C18 N1 -179.9(14) . . . . ?
C7 C16 C18 C12 -3(2) . . . . ?
C8 C4 C10 O14 -23(2) . . . . ?
C8 C4 C10 C1 154.7(13) . . . . ?
C8 C4 C13 C9 5(3) . . . . ?
C9 C3 C11 C8 1(3) . . . . ?
C10 C1 C5 C12 -176.1(15) . . . . ?
C10 C1 C7 C16 176.8(14) . . . . ?
C10 C4 C8 C11 177.1(14) . . . . ?
C10 C4 C13 C9 -172.2(15) . . . . ?
C11 C3 C9 C13 3(2) . . . . ?
C13 C4 C8 C11 0(2) . . . . ?
C13 C4 C10 O14 153.8(16) . . . . ?
C13 C4 C10 C1 -28(2) . . . . ?
C14 N2 C19 C6 -179.3(14) . . . . ?
C14 N2 C19 C21 0.2(19) . . . . ?
C14 N6 C21 C19 -2(2) . . . . ?
C15 N1 C18 C12 168.9(16) . . . . ?
C15 N1 C18 C16 -14(2) . . . . ?
C15 C2 C17 N5 176.8(17) . . . . ?
C17 C2 C15 N1 -1(3) . . . . ?
C17 C2 C15 O9 -179.5(18) . . . . ?
C17 N5 C20 N3 0(2) . . . . ?
C18 N1 C15 O9 2(3) . . . . ?
C18 N1 C15 C2 -176.6(14) . . . . ?
C19 N2 C14 N6 -1.7(19) . . . . ?
C20 N3 C2 C15 -178.1(14) . . . . ?
C20 N3 C2 C17 -2.0(19) . . . . ?
C20 N5 C17 C2 -1(2) . . . . ?
C21 N6 C14 N2 3(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.162 0.232 0.833 98.5 27.2 ?
2 -0.162 0.768 0.167 98.5 27.8 ?
3 0.338 0.732 0.667 98.5 27.8 ?
4 0.662 0.268 0.333 98.5 27.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
