# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20201215_zz02_0m
_database_code_depnum_ccdc_archive 'CCDC 2142609'
loop_
_audit_author_name
_audit_author_address
'C H O N Co Mo'
;BHU
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-10-02
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo4 O13, C36 H28 Co N4 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H38 Co Mo4 N4 O22'
_chemical_formula_weight         1321.39
_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'
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                   12.6447(13)
_cell_length_b                   13.9655(13)
_cell_length_c                   14.9485(14)
_cell_angle_alpha                63.048(2)
_cell_angle_beta                 67.079(2)
_cell_angle_gamma                69.823(2)
_cell_volume                     2121.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12226
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.591
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5184
_reflns_number_total             7502
_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+ 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 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7502
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.020
_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)+(0.0336P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2WA-H1WB
 2.2 with sigma of 0.02
 H2WB-H1WB
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C14(H14), C20(H20), C24(H24), C26(H26), C28(H28), C36(H36),
 C9(H9), C5(H5), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35)
;
_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 0.45911(5) 0.39587(4) -0.01888(4) 0.02328(14) Uani 1 1 d . . . . .
Mo2 Mo 0.21560(5) 0.59883(4) 0.10109(4) 0.03004(15) Uani 1 1 d . . . . .
Mo3 Mo 0.65782(5) 0.30098(4) 0.15816(4) 0.03013(15) Uani 1 1 d . . . . .
Mo4 Mo 0.36825(5) 0.38529(4) 0.25825(4) 0.03099(15) Uani 1 1 d . . . . .
Co1 Co 0.11736(7) 0.87066(6) 0.47978(6) 0.0251(2) Uani 1 1 d . . . . .
O4 O 0.0277(4) 1.1381(3) 0.5406(3) 0.0322(10) Uani 1 1 d . . . . .
O16 O 0.7620(4) 0.3854(3) 0.0388(3) 0.0320(10) Uani 1 1 d . . . . .
O6 O 0.3533(4) 0.4274(3) 0.0901(3) 0.0297(10) Uani 1 1 d . . . . .
O8 O 0.6012(3) 0.3441(3) 0.0020(3) 0.0291(10) Uani 1 1 d . . . . .
O10 O 0.4626(4) 0.5181(3) -0.1313(3) 0.0296(10) Uani 1 1 d . . . . .
O12 O 0.4999(4) 0.2808(3) 0.2150(3) 0.0322(10) Uani 1 1 d . . . . .
O14 O 0.1013(4) 0.5338(3) 0.1603(3) 0.0367(11) Uani 1 1 d . . . . .
O1 O 0.2927(4) 0.7987(3) 0.4814(3) 0.0375(11) Uani 1 1 d . . . . .
O3 O 0.1364(4) 1.0065(3) 0.4798(3) 0.0342(10) Uani 1 1 d . U . . .
O19 O 0.2921(4) 0.5369(3) 0.2079(3) 0.0346(10) Uani 1 1 d . . . . .
O2 O 0.2120(4) 0.7033(3) 0.4536(3) 0.0409(11) Uani 1 1 d . . . . .
O11 O 0.7292(4) 0.1729(3) 0.1601(3) 0.0406(11) Uani 1 1 d . . . . .
O18 O 0.6845(4) 0.3122(3) 0.2553(3) 0.0432(12) Uani 1 1 d . . . . .
O13 O 0.2590(4) 0.3161(4) 0.3130(3) 0.0454(12) Uani 1 1 d . . . . .
N1 N 1.0467(4) 0.8049(4) -0.3521(4) 0.0294(12) Uani 1 1 d . . . . .
O7 O 0.1546(4) 0.7283(3) 0.0992(4) 0.0473(12) Uani 1 1 d . . . . .
N4 N 0.4531(4) 1.0395(4) 0.7729(3) 0.0258(12) Uani 1 1 d . . . . .
O15 O 0.3967(4) 0.3832(4) 0.3608(3) 0.0494(13) Uani 1 1 d . . . . .
O5 O 0.4216(4) 0.3002(3) -0.0359(3) 0.0414(12) Uani 1 1 d . . . . .
N2 N 0.8229(4) 0.5576(4) 0.1916(4) 0.0286(12) Uani 1 1 d . . . . .
N3 N 0.1773(5) 0.9403(4) 1.3078(4) 0.0303(12) Uani 1 1 d . . . . .
C1 C 0.6507(5) 0.5575(4) 0.3443(4) 0.0256(14) Uani 1 1 d . . . . .
C4 C 0.4007(5) 0.9721(5) 0.6039(4) 0.0252(14) Uani 1 1 d . . . . .
H4 H 0.459277 0.909179 0.615809 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2227(5) 1.0694(5) 0.5531(4) 0.0247(14) Uani 1 1 d . . . . .
C8 C 0.6209(6) 0.5945(4) 0.4237(4) 0.0284(15) Uani 1 1 d . . . . .
H8 H 0.677976 0.584132 0.453803 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4212(5) 0.6612(4) 0.4173(4) 0.0246(14) Uani 1 1 d . . . . .
C12 C 0.9010(5) 0.6676(5) -0.0206(4) 0.0259(14) Uani 1 1 d . . . . .
C14 C 0.5076(5) 0.6468(4) 0.4595(4) 0.0256(14) Uani 1 1 d . . . . .
H14 H 0.489425 0.672410 0.512412 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9453(5) 0.7221(5) -0.1358(4) 0.0252(14) Uani 1 1 d . . . . .
C18 C 0.4021(5) 1.0614(5) 0.6212(4) 0.0259(14) Uani 1 1 d . . . . .
C20 C 0.2964(5) 1.0452(5) 1.1453(4) 0.0277(14) Uani 1 1 d . . . . .
H20 H 0.339203 1.100520 1.109573 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1222(5) 1.0720(5) 0.5219(4) 0.0234(14) Uani 1 1 d . . . . .
C24 C 0.5620(5) 0.5700(5) 0.3036(4) 0.0299(15) Uani 1 1 d . . . . .
H24 H 0.580135 0.543742 0.251133 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8586(5) 0.6529(5) 0.1549(5) 0.0321(15) Uani 1 1 d . . . . .
H26 H 0.857618 0.680207 0.201623 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8960(5) 0.7089(5) 0.0503(5) 0.0325(15) Uani 1 1 d . . . . .
H28 H 0.918383 0.775176 0.025980 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2867(5) 0.9894(5) 1.0930(4) 0.0287(15) Uani 1 1 d . . . . .
C32 C 0.3484(5) 1.0077(5) 0.9815(4) 0.0282(14) Uani 1 1 d . . . . .
C34 C 0.7754(5) 0.5016(5) 0.3061(4) 0.0310(15) Uani 1 1 d . . . . .
H34A H 0.823800 0.502536 0.342389 0.037 Uiso 1 1 calc R U . . .
H34B H 0.777770 0.425586 0.321599 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3119(5) 0.9773(4) 0.5689(4) 0.0253(14) Uani 1 1 d . . . . .
H36 H 0.312122 0.918186 0.555731 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4494(5) 0.6199(4) 0.3396(4) 0.0287(14) Uani 1 1 d . . . . .
H9 H 0.391373 0.626507 0.312339 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3005(5) 0.7239(5) 0.4534(4) 0.0268(14) Uani 1 1 d . . . . .
C5 C 0.4297(6) 0.9411(5) 0.8424(4) 0.0323(15) Uani 1 1 d . . . . .
H5 H 0.449617 0.883899 0.819315 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4993(5) 1.0557(5) 0.6596(4) 0.0312(15) Uani 1 1 d . . . . .
H21A H 0.563511 0.995270 0.649650 0.037 Uiso 1 1 calc R U . . .
H21B H 0.528703 1.123152 0.619816 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3801(6) 1.1074(5) 0.9089(4) 0.0314(15) Uani 1 1 d . . . . .
H11 H 0.367006 1.164181 0.930766 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2417(5) 1.0176(5) 1.2511(5) 0.0311(15) Uani 1 1 d . . . . .
H23 H 0.250288 1.055129 1.284945 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3142(6) 1.1535(5) 0.6028(5) 0.0384(17) Uani 1 1 d . . . . .
H3 H 0.315437 1.213812 0.613292 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8636(5) 0.5702(5) 0.0200(5) 0.0318(15) Uani 1 1 d . . . . .
H25 H 0.864432 0.540814 -0.025105 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9136(6) 0.7021(5) -0.2044(4) 0.0323(15) Uani 1 1 d . . . . .
H13 H 0.857302 0.660246 -0.178657 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8250(5) 0.5163(5) 0.1263(5) 0.0298(15) Uani 1 1 d . . . . .
H27 H 0.800422 0.450787 0.152510 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3779(6) 0.9229(5) 0.9456(4) 0.0337(16) Uani 1 1 d . . . . .
H7 H 0.362018 0.854139 0.992100 0.040 Uiso 1 1 calc R U . . .
C29 C 0.9649(6) 0.7438(5) -0.3089(5) 0.0344(16) Uani 1 1 d . . . . .
H29 H 0.942106 0.729284 -0.352894 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2254(6) 1.1585(5) 0.5694(5) 0.0383(17) Uani 1 1 d . . . . .
H15 H 0.166955 1.221563 0.557598 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0762(5) 0.8255(5) -0.2874(5) 0.0333(16) Uani 1 1 d . . . . .
H31 H 1.132436 0.867945 -0.315677 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4304(6) 1.1213(5) 0.8056(5) 0.0309(15) Uani 1 1 d . . . . .
H2 H 0.449153 1.188574 0.757312 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0275(5) 0.7868(5) -0.1794(5) 0.0339(16) Uani 1 1 d . . . . .
H33 H 1.049989 0.804326 -0.137267 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1619(6) 0.8926(5) 1.2557(5) 0.0420(18) Uani 1 1 d . . . . .
H17 H 0.112375 0.842725 1.292082 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2152(6) 0.9127(5) 1.1509(5) 0.0436(19) Uani 1 1 d . . . . .
H35 H 0.203424 0.874983 1.118972 0.052 Uiso 1 1 calc R U . . .
O1W O 0.1416(7) 0.5783(8) 0.3959(7) 0.116(3) Uani 1 1 d G . . . .
H1WA H 0.179966 0.587776 0.425906 0.174 Uiso 1 1 d G U . . .
H1WB H 0.076352 0.623198 0.404048 0.174 Uiso 1 1 d DG U . . .
O2W O -0.0889(8) 0.5991(7) 0.3909(7) 0.140(3) Uani 1 1 d G . . . .
H2WA H -0.037177 0.540047 0.396167 0.210 Uiso 1 1 d DG U . . .
H2WB H -0.125851 0.593580 0.453602 0.210 Uiso 1 1 d DG 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 O6 1.784(4) . ?
Mo1 O8 1.784(4) . ?
Mo1 O10 1.770(4) . ?
Mo1 O5 1.706(4) . ?
Mo2 O16 1.914(4) 2_665 ?
Mo2 O6 2.460(4) . ?
Mo2 O8 2.399(4) 2_665 ?
Mo2 O14 1.697(4) . ?
Mo2 O19 1.899(4) . ?
Mo2 O7 1.695(4) . ?
Mo3 O16 1.909(4) . ?
Mo3 O8 2.461(4) . ?
Mo3 O10 2.401(4) 2_665 ?
Mo3 O12 1.907(4) . ?
Mo3 O11 1.696(4) . ?
Mo3 O18 1.695(4) . ?
Mo4 O6 2.378(4) . ?
Mo4 O12 1.913(4) . ?
Mo4 O19 1.921(4) . ?
Mo4 O13 1.684(4) . ?
Mo4 O15 1.691(4) . ?
Co1 O4 2.024(4) 2_576 ?
Co1 O1 2.100(4) . ?
Co1 O3 1.993(4) . ?
Co1 O2 2.363(4) . ?
Co1 N1 2.164(5) 1_456 ?
Co1 N3 2.203(5) 1_554 ?
O4 C22 1.253(7) . ?
O1 C19 1.253(7) . ?
O3 C22 1.260(6) . ?
O2 C19 1.246(7) . ?
N1 C29 1.343(7) . ?
N1 C31 1.330(7) . ?
N4 C5 1.342(7) . ?
N4 C21 1.495(7) . ?
N4 C2 1.341(7) . ?
N2 C26 1.355(7) . ?
N2 C34 1.488(7) . ?
N2 C27 1.328(7) . ?
N3 C23 1.337(7) . ?
N3 C17 1.330(7) . ?
C1 C8 1.375(7) . ?
C1 C24 1.400(8) . ?
C1 C34 1.508(8) . ?
C4 H4 0.9300 . ?
C4 C18 1.390(8) . ?
C4 C36 1.380(8) . ?
C6 C22 1.499(8) . ?
C6 C36 1.383(8) . ?
C6 C15 1.386(8) . ?
C8 H8 0.9300 . ?
C8 C14 1.381(8) . ?
C10 C14 1.379(8) . ?
C10 C9 1.397(7) . ?
C10 C19 1.501(8) . ?
C12 C16 1.488(8) . ?
C12 C28 1.391(8) . ?
C12 C25 1.383(8) . ?
C14 H14 0.9300 . ?
C16 C13 1.396(8) . ?
C16 C33 1.382(8) . ?
C18 C21 1.512(8) . ?
C18 C3 1.377(8) . ?
C20 H20 0.9300 . ?
C20 C30 1.388(8) . ?
C20 C23 1.380(8) . ?
C24 H24 0.9300 . ?
C24 C9 1.364(8) . ?
C26 H26 0.9300 . ?
C26 C28 1.361(8) . ?
C28 H28 0.9300 . ?
C30 C32 1.480(8) . ?
C30 C35 1.390(8) . ?
C32 C11 1.397(8) . ?
C32 C7 1.395(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 H36 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C7 1.358(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 H11 0.9300 . ?
C11 C2 1.370(8) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C15 1.366(8) . ?
C25 H25 0.9300 . ?
C25 C27 1.377(8) . ?
C13 H13 0.9300 . ?
C13 C29 1.359(8) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C31 C33 1.393(8) . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C17 H17 0.9300 . ?
C17 C35 1.377(8) . ?
C35 H35 0.9300 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8504 . ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8497 . ?

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
O6 Mo1 O8 110.23(18) . . ?
O10 Mo1 O6 108.39(17) . . ?
O10 Mo1 O8 108.63(18) . . ?
O5 Mo1 O6 109.7(2) . . ?
O5 Mo1 O8 109.5(2) . . ?
O5 Mo1 O10 110.30(18) . . ?
O16 Mo2 O6 77.43(15) 2_665 . ?
O16 Mo2 O8 73.03(15) 2_665 2_665 ?
O8 Mo2 O6 76.61(13) 2_665 . ?
O14 Mo2 O16 97.68(18) . 2_665 ?
O14 Mo2 O6 90.55(17) . . ?
O14 Mo2 O8 165.41(17) . 2_665 ?
O14 Mo2 O19 101.45(18) . . ?
O19 Mo2 O16 142.89(18) . 2_665 ?
O19 Mo2 O6 70.94(15) . . ?
O19 Mo2 O8 81.09(15) . 2_665 ?
O7 Mo2 O16 103.07(19) . 2_665 ?
O7 Mo2 O6 164.54(19) . . ?
O7 Mo2 O8 88.68(18) . 2_665 ?
O7 Mo2 O14 104.6(2) . . ?
O7 Mo2 O19 102.4(2) . . ?
O16 Mo3 O8 71.64(15) . . ?
O16 Mo3 O10 79.81(15) . 2_665 ?
O10 Mo3 O8 77.04(13) 2_665 . ?
O12 Mo3 O16 143.16(17) . . ?
O12 Mo3 O8 77.19(15) . . ?
O12 Mo3 O10 74.42(15) . 2_665 ?
O11 Mo3 O16 100.08(19) . . ?
O11 Mo3 O8 91.25(17) . . ?
O11 Mo3 O10 167.75(18) . 2_665 ?
O11 Mo3 O12 99.74(18) . . ?
O18 Mo3 O16 100.56(18) . . ?
O18 Mo3 O8 162.95(17) . . ?
O18 Mo3 O10 86.75(18) . 2_665 ?
O18 Mo3 O12 103.75(19) . . ?
O18 Mo3 O11 105.2(2) . . ?
O12 Mo4 O6 79.95(15) . . ?
O12 Mo4 O19 141.45(16) . . ?
O19 Mo4 O6 72.55(15) . . ?
O13 Mo4 O6 89.60(17) . . ?
O13 Mo4 O12 101.84(19) . . ?
O13 Mo4 O19 104.4(2) . . ?
O13 Mo4 O15 104.4(2) . . ?
O15 Mo4 O6 165.08(18) . . ?
O15 Mo4 O12 101.6(2) . . ?
O15 Mo4 O19 98.6(2) . . ?
O4 Co1 O1 146.74(16) 2_576 . ?
O4 Co1 O2 88.58(16) 2_576 . ?
O4 Co1 N1 91.25(17) 2_576 1_456 ?
O4 Co1 N3 85.09(17) 2_576 1_554 ?
O1 Co1 O2 58.18(15) . . ?
O1 Co1 N1 94.83(17) . 1_456 ?
O1 Co1 N3 88.90(18) . 1_554 ?
O3 Co1 O4 122.61(17) . 2_576 ?
O3 Co1 O1 89.74(17) . . ?
O3 Co1 O2 146.56(17) . . ?
O3 Co1 N1 92.97(17) . 1_456 ?
O3 Co1 N3 88.01(17) . 1_554 ?
N1 Co1 O2 98.50(16) 1_456 . ?
N1 Co1 N3 176.15(19) 1_456 1_554 ?
N3 Co1 O2 82.64(16) 1_554 . ?
C22 O4 Co1 119.8(4) . 2_576 ?
Mo3 O16 Mo2 123.4(2) . 2_665 ?
Mo1 O6 Mo2 131.25(18) . . ?
Mo1 O6 Mo4 130.6(2) . . ?
Mo4 O6 Mo2 88.25(13) . . ?
Mo1 O8 Mo2 131.61(19) . 2_665 ?
Mo1 O8 Mo3 129.12(19) . . ?
Mo2 O8 Mo3 87.69(13) 2_665 . ?
Mo1 O10 Mo3 131.5(2) . 2_665 ?
Mo3 O12 Mo4 124.1(2) . . ?
C19 O1 Co1 95.3(4) . . ?
C22 O3 Co1 153.8(4) . . ?
Mo2 O19 Mo4 123.7(2) . . ?
C19 O2 Co1 83.5(4) . . ?
C29 N1 Co1 119.8(4) . 1_654 ?
C31 N1 Co1 123.3(4) . 1_654 ?
C31 N1 C29 116.8(5) . . ?
C5 N4 C21 118.3(5) . . ?
C5 N4 C2 119.9(5) . . ?
C2 N4 C21 121.8(5) . . ?
C26 N2 C34 119.5(5) . . ?
C27 N2 C26 120.8(5) . . ?
C27 N2 C34 119.7(5) . . ?
C23 N3 Co1 125.4(4) . 1_556 ?
C17 N3 Co1 117.8(4) . 1_556 ?
C17 N3 C23 116.2(5) . . ?
C8 C1 C24 118.2(6) . . ?
C8 C1 C34 119.9(6) . . ?
C24 C1 C34 121.8(5) . . ?
C18 C4 H4 120.1 . . ?
C36 C4 H4 120.1 . . ?
C36 C4 C18 119.7(6) . . ?
C36 C6 C22 120.7(5) . . ?
C36 C6 C15 119.2(6) . . ?
C15 C6 C22 120.1(6) . . ?
C1 C8 H8 119.5 . . ?
C1 C8 C14 121.0(6) . . ?
C14 C8 H8 119.5 . . ?
C14 C10 C9 119.0(6) . . ?
C14 C10 C19 119.2(5) . . ?
C9 C10 C19 121.7(5) . . ?
C28 C12 C16 123.3(5) . . ?
C25 C12 C16 119.4(5) . . ?
C25 C12 C28 117.2(5) . . ?
C8 C14 C10 120.4(5) . . ?
C8 C14 H14 119.8 . . ?
C10 C14 H14 119.8 . . ?
C13 C16 C12 121.3(5) . . ?
C33 C16 C12 121.4(5) . . ?
C33 C16 C13 117.1(5) . . ?
C4 C18 C21 119.7(6) . . ?
C3 C18 C4 118.9(6) . . ?
C3 C18 C21 121.4(5) . . ?
C30 C20 H20 120.4 . . ?
C23 C20 H20 120.4 . . ?
C23 C20 C30 119.3(6) . . ?
O4 C22 O3 123.3(6) . . ?
O4 C22 C6 118.3(5) . . ?
O3 C22 C6 118.3(5) . . ?
C1 C24 H24 119.4 . . ?
C9 C24 C1 121.2(6) . . ?
C9 C24 H24 119.4 . . ?
N2 C26 H26 119.7 . . ?
N2 C26 C28 120.5(6) . . ?
C28 C26 H26 119.7 . . ?
C12 C28 H28 119.8 . . ?
C26 C28 C12 120.4(6) . . ?
C26 C28 H28 119.8 . . ?
C20 C30 C32 123.3(5) . . ?
C20 C30 C35 116.6(5) . . ?
C35 C30 C32 120.1(5) . . ?
C11 C32 C30 122.7(5) . . ?
C7 C32 C30 119.8(5) . . ?
C7 C32 C11 117.5(5) . . ?
N2 C34 C1 110.8(5) . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
C1 C34 H34A 109.5 . . ?
C1 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C4 C36 C6 120.8(5) . . ?
C4 C36 H36 119.6 . . ?
C6 C36 H36 119.6 . . ?
C10 C9 H9 120.0 . . ?
C24 C9 C10 120.0(6) . . ?
C24 C9 H9 120.0 . . ?
O1 C19 C10 117.4(6) . . ?
O2 C19 O1 121.6(6) . . ?
O2 C19 C10 121.0(6) . . ?
N4 C5 H5 119.1 . . ?
N4 C5 C7 121.8(6) . . ?
C7 C5 H5 119.1 . . ?
N4 C21 C18 109.4(5) . . ?
N4 C21 H21A 109.8 . . ?
N4 C21 H21B 109.8 . . ?
C18 C21 H21A 109.8 . . ?
C18 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C32 C11 H11 120.1 . . ?
C2 C11 C32 119.9(5) . . ?
C2 C11 H11 120.1 . . ?
N3 C23 C20 124.1(5) . . ?
N3 C23 H23 118.0 . . ?
C20 C23 H23 118.0 . . ?
C18 C3 H3 119.2 . . ?
C15 C3 C18 121.6(6) . . ?
C15 C3 H3 119.2 . . ?
C12 C25 H25 119.6 . . ?
C27 C25 C12 120.8(6) . . ?
C27 C25 H25 119.6 . . ?
C16 C13 H13 120.0 . . ?
C29 C13 C16 120.0(6) . . ?
C29 C13 H13 120.0 . . ?
N2 C27 C25 120.2(5) . . ?
N2 C27 H27 119.9 . . ?
C25 C27 H27 119.9 . . ?
C32 C7 H7 120.1 . . ?
C5 C7 C32 119.8(5) . . ?
C5 C7 H7 120.1 . . ?
N1 C29 C13 123.6(6) . . ?
N1 C29 H29 118.2 . . ?
C13 C29 H29 118.2 . . ?
C6 C15 H15 120.1 . . ?
C3 C15 C6 119.8(6) . . ?
C3 C15 H15 120.1 . . ?
N1 C31 H31 118.3 . . ?
N1 C31 C33 123.5(6) . . ?
C33 C31 H31 118.3 . . ?
N4 C2 C11 121.0(5) . . ?
N4 C2 H2 119.5 . . ?
C11 C2 H2 119.5 . . ?
C16 C33 C31 119.1(6) . . ?
C16 C33 H33 120.5 . . ?
C31 C33 H33 120.5 . . ?
N3 C17 H17 118.1 . . ?
N3 C17 C35 123.7(6) . . ?
C35 C17 H17 118.1 . . ?
C30 C35 H35 120.1 . . ?
C17 C35 C30 119.9(6) . . ?
C17 C35 H35 120.1 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O4 C22 O3 8.0(7) 2_576 . . . ?
Co1 O4 C22 C6 -170.8(3) 2_576 . . . ?
Co1 O1 C19 O2 -12.9(6) . . . . ?
Co1 O1 C19 C10 165.8(4) . . . . ?
Co1 O3 C22 O4 -77.1(11) . . . . ?
Co1 O3 C22 C6 101.7(9) . . . . ?
Co1 O2 C19 O1 11.5(5) . . . . ?
Co1 O2 C19 C10 -167.2(5) . . . . ?
Co1 N1 C29 C13 -178.0(5) 1_654 . . . ?
Co1 N1 C31 C33 177.4(4) 1_654 . . . ?
Co1 N3 C23 C20 167.4(5) 1_556 . . . ?
Co1 N3 C17 C35 -166.5(6) 1_556 . . . ?
O16 Mo2 O19 Mo4 -53.1(4) 2_665 . . . ?
O6 Mo1 O8 Mo2 -125.4(2) . . . 2_665 ?
O6 Mo1 O8 Mo3 5.4(3) . . . . ?
O6 Mo1 O10 Mo3 -6.8(3) . . . 2_665 ?
O6 Mo2 O19 Mo4 -20.1(2) . . . . ?
O8 Mo1 O6 Mo2 123.3(2) . . . . ?
O8 Mo1 O6 Mo4 -11.0(3) . . . . ?
O8 Mo1 O10 Mo3 -126.6(3) . . . 2_665 ?
O8 Mo2 O19 Mo4 -98.9(2) 2_665 . . . ?
O10 Mo1 O6 Mo2 4.5(3) . . . . ?
O10 Mo1 O6 Mo4 -129.8(2) . . . . ?
O10 Mo1 O8 Mo2 -6.7(3) . . . 2_665 ?
O10 Mo1 O8 Mo3 124.0(2) . . . . ?
O14 Mo2 O19 Mo4 66.5(3) . . . . ?
N1 C31 C33 C16 1.1(9) . . . . ?
O7 Mo2 O19 Mo4 174.5(3) . . . . ?
N4 C5 C7 C32 -0.5(10) . . . . ?
O5 Mo1 O6 Mo2 -116.0(3) . . . . ?
O5 Mo1 O6 Mo4 109.7(3) . . . . ?
O5 Mo1 O8 Mo2 113.8(3) . . . 2_665 ?
O5 Mo1 O8 Mo3 -115.5(2) . . . . ?
O5 Mo1 O10 Mo3 113.4(3) . . . 2_665 ?
N2 C26 C28 C12 -1.7(9) . . . . ?
N3 C17 C35 C30 -2.2(11) . . . . ?
C1 C8 C14 C10 1.2(8) . . . . ?
C1 C24 C9 C10 1.0(8) . . . . ?
C4 C18 C21 N4 -104.8(6) . . . . ?
C4 C18 C3 C15 0.9(10) . . . . ?
C8 C1 C24 C9 1.7(8) . . . . ?
C8 C1 C34 N2 -124.5(6) . . . . ?
C12 C16 C13 C29 -173.1(6) . . . . ?
C12 C16 C33 C31 172.6(5) . . . . ?
C12 C25 C27 N2 0.3(9) . . . . ?
C14 C10 C9 C24 -2.5(8) . . . . ?
C14 C10 C19 O1 31.0(8) . . . . ?
C14 C10 C19 O2 -150.3(6) . . . . ?
C16 C12 C28 C26 -177.5(6) . . . . ?
C16 C12 C25 C27 178.3(6) . . . . ?
C16 C13 C29 N1 0.0(10) . . . . ?
C18 C4 C36 C6 -1.5(8) . . . . ?
C18 C3 C15 C6 -0.2(10) . . . . ?
C20 C30 C32 C11 -27.6(9) . . . . ?
C20 C30 C32 C7 152.0(6) . . . . ?
C20 C30 C35 C17 -2.3(10) . . . . ?
C22 C6 C36 C4 -175.9(5) . . . . ?
C22 C6 C15 C3 176.8(6) . . . . ?
C24 C1 C8 C14 -2.7(8) . . . . ?
C24 C1 C34 N2 57.8(7) . . . . ?
C26 N2 C34 C1 77.6(7) . . . . ?
C26 N2 C27 C25 -0.2(9) . . . . ?
C28 C12 C16 C13 -157.8(6) . . . . ?
C28 C12 C16 C33 28.0(9) . . . . ?
C28 C12 C25 C27 -1.1(9) . . . . ?
C30 C20 C23 N3 -1.0(9) . . . . ?
C30 C32 C11 C2 -175.8(6) . . . . ?
C30 C32 C7 C5 177.0(6) . . . . ?
C32 C30 C35 C17 177.2(6) . . . . ?
C32 C11 C2 N4 -1.9(9) . . . . ?
C34 N2 C26 C28 -176.2(5) . . . . ?
C34 N2 C27 C25 176.9(5) . . . . ?
C34 C1 C8 C14 179.5(5) . . . . ?
C34 C1 C24 C9 179.4(5) . . . . ?
C36 C4 C18 C21 180.0(5) . . . . ?
C36 C4 C18 C3 -0.1(8) . . . . ?
C36 C6 C22 O4 157.4(5) . . . . ?
C36 C6 C22 O3 -21.5(8) . . . . ?
C36 C6 C15 C3 -1.4(9) . . . . ?
C9 C10 C14 C8 1.5(8) . . . . ?
C9 C10 C19 O1 -147.0(5) . . . . ?
C9 C10 C19 O2 31.7(8) . . . . ?
C19 C10 C14 C8 -176.6(5) . . . . ?
C19 C10 C9 C24 175.5(5) . . . . ?
C5 N4 C21 C18 72.2(7) . . . . ?
C5 N4 C2 C11 -2.1(9) . . . . ?
C21 N4 C5 C7 -174.0(6) . . . . ?
C21 N4 C2 C11 175.2(6) . . . . ?
C21 C18 C3 C15 -179.2(6) . . . . ?
C11 C32 C7 C5 -3.4(9) . . . . ?
C23 N3 C17 C35 5.1(10) . . . . ?
C23 C20 C30 C32 -175.7(6) . . . . ?
C23 C20 C30 C35 3.8(9) . . . . ?
C3 C18 C21 N4 75.3(7) . . . . ?
C25 C12 C16 C13 22.8(9) . . . . ?
C25 C12 C16 C33 -151.3(6) . . . . ?
C25 C12 C28 C26 1.8(9) . . . . ?
C13 C16 C33 C31 -1.9(9) . . . . ?
C27 N2 C26 C28 0.9(9) . . . . ?
C27 N2 C34 C1 -99.5(6) . . . . ?
C7 C32 C11 C2 4.5(9) . . . . ?
C29 N1 C31 C33 0.3(9) . . . . ?
C15 C6 C22 O4 -20.8(8) . . . . ?
C15 C6 C22 O3 160.3(5) . . . . ?
C15 C6 C36 C4 2.3(8) . . . . ?
C31 N1 C29 C13 -0.9(9) . . . . ?
C2 N4 C5 C7 3.4(9) . . . . ?
C2 N4 C21 C18 -105.1(6) . . . . ?
C33 C16 C13 C29 1.4(9) . . . . ?
C17 N3 C23 C20 -3.4(9) . . . . ?
C35 C30 C32 C11 152.9(6) . . . . ?
C35 C30 C32 C7 -27.5(9) . . . . ?

_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 0.000 0.000 0.000 132.3 22.3 ?

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