# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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 
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data_20191219_czh02_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2070915'
loop_
_audit_author_name
_audit_author_address
jingyuan
;Bohai University
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H80 Cr Cu8 Mo6 N24 O42, 2(Cr Mo6 O24), 4(H2 O)'
_chemical_formula_sum            'C56 H88 Cr3 Cu8 Mo18 N24 O94'
_chemical_formula_weight         4992.74
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   15.0645(6)
_cell_length_b                   15.3364(6)
_cell_length_c                   17.7822(7)
_cell_angle_alpha                90.0760(10)
_cell_angle_beta                 113.7400(10)
_cell_angle_gamma                105.5220(10)
_cell_volume                     3595.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5647
_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    2.987
_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    2.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2404
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         1.532
_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 0.992
_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                11921
_reflns_number_total             16295
_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         0.891
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         16295
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O4W(H4WA,H4WB), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
3.c Ternary CH refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C18(H18)
3.d Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
3.e Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), N11(H11), C5(H5), N12(H12), C6(H6), C7(H7), C8(H8),
 C16(H16), C17(H17), C19(H19), C28(H28)
;
_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 0.18875(3) 0.43202(3) 0.48884(3) 0.02023(9) Uani 1 1 d . . . . .
Mo2 Mo 0.37660(3) 0.89237(3) 1.08741(2) 0.02089(9) Uani 1 1 d . . . . .
Mo3 Mo 0.11502(3) 0.59575(3) 0.38233(2) 0.02065(9) Uani 1 1 d . . . . .
Mo4 Mo 0.32479(3) 0.73736(3) 0.72018(2) 0.02300(9) Uani 1 1 d . . . . .
Mo5 Mo 0.55508(3) 0.82761(3) 1.06959(2) 0.02160(9) Uani 1 1 d . . . . .
Mo6 Mo 0.07495(3) 0.33615(3) 0.60806(3) 0.02453(10) Uani 1 1 d . . . . .
Mo7 Mo 0.14714(3) 0.82282(3) 0.72870(3) 0.02690(10) Uani 1 1 d . . . . .
Mo8 Mo 0.53595(3) 0.75408(3) 0.88878(3) 0.02597(10) Uani 1 1 d . . . . .
Mo9 Mo 0.16493(3) 0.89859(3) 0.91036(3) 0.02937(11) Uani 1 1 d . . . . .
Cu3 Cu 0.27390(4) -0.07735(4) 0.47038(3) 0.01944(12) Uani 1 1 d . . . . .
Cu4 Cu 0.51242(4) 0.12805(4) 0.51926(3) 0.01924(12) Uani 1 1 d . . . . .
Cu1 Cu 0.28998(4) 0.23684(4) 0.51293(4) 0.02597(14) Uani 1 1 d . . . . .
Cu2 Cu 0.20088(4) 0.14409(4) 0.28654(4) 0.02916(15) Uani 1 1 d . . . . .
Cr1 Cr 0.000000 0.500000 0.500000 0.0145(2) Uani 1 2 d S . P . .
Cr2 Cr 0.35151(5) 0.82492(5) 0.90353(4) 0.01770(15) Uani 1 1 d . . . . .
O25 O 0.1395(2) 0.55540(18) 0.51124(17) 0.0172(6) Uani 1 1 d . . . . .
O6 O 0.6235(2) 0.19100(19) 0.48843(18) 0.0223(7) Uani 1 1 d . . . . .
O32 O -0.0253(2) 0.61572(18) 0.52048(17) 0.0164(6) Uani 1 1 d . . . . .
O10 O 0.0414(2) 0.47343(19) 0.61576(17) 0.0190(7) Uani 1 1 d . . . . .
O7 O 0.4526(2) 0.91055(19) 1.00140(17) 0.0192(7) Uani 1 1 d . . . . .
O16 O 0.2666(2) 0.8082(2) 0.96679(18) 0.0218(7) Uani 1 1 d . . . . .
O4 O 0.1822(2) -0.1531(2) 0.36141(19) 0.0248(7) Uani 1 1 d . . . . .
O8 O 0.2474(2) 0.73469(19) 0.80747(17) 0.0219(7) Uani 1 1 d . . . . .
O9 O 0.1228(2) 0.47309(19) 0.38356(18) 0.0224(7) Uani 1 1 d . . . . .
O5 O 0.5909(2) 0.2161(2) 0.61810(19) 0.0238(7) Uani 1 1 d . . . . .
O11 O 0.6015(2) 0.8495(2) 0.98295(18) 0.0241(7) Uani 1 1 d . . . . .
O12 O -0.0676(2) 0.31305(19) 0.58241(19) 0.0230(7) Uani 1 1 d . . . . .
O13 O 0.2729(2) 0.9074(2) 0.84730(18) 0.0227(7) Uani 1 1 d . . . . .
O14 O 0.2531(2) 0.8287(2) 0.69217(18) 0.0264(7) Uani 1 1 d . . . . .
O15 O 0.4285(2) 0.84110(19) 0.83405(17) 0.0192(7) Uani 1 1 d . . . . .
O4W O 0.1880(2) -0.1569(2) 0.5161(2) 0.0270(8) Uani 1 1 d . . . . .
H4WA H 0.157490 -0.207814 0.485110 0.040 Uiso 1 1 d R U . . .
H4WB H 0.225318 -0.170522 0.562380 0.040 Uiso 1 1 d R U . . .
O17 O 0.2955(2) 0.9716(2) 1.00927(19) 0.0267(8) Uani 1 1 d . . . . .
O18 O 0.1938(2) 0.4114(2) 0.59744(19) 0.0241(7) Uani 1 1 d . . . . .
O19 O 0.4116(2) 0.6793(2) 0.79892(19) 0.0285(8) Uani 1 1 d . . . . .
O20 O 0.4298(2) 0.74000(19) 0.95435(17) 0.0213(7) Uani 1 1 d . . . . .
O21 O 0.4488(2) 0.8063(2) 1.11117(19) 0.0266(7) Uani 1 1 d . . . . .
O22 O 0.4605(2) 0.9874(2) 1.15329(19) 0.0268(7) Uani 1 1 d . . . . .
O1 O 0.4161(2) 0.3335(2) 0.5857(2) 0.0303(8) Uani 1 1 d . . . . .
O24 O 0.6428(2) 0.9173(2) 1.14155(19) 0.0285(8) Uani 1 1 d . . . . .
N8 N 0.4288(3) 0.0825(2) 0.5773(2) 0.0179(8) Uani 1 1 d . . . . .
O2 O 0.1841(2) 0.3262(2) 0.4529(2) 0.0287(8) Uani 1 1 d . . . . .
O26 O 0.0619(3) 0.5937(2) 0.2776(2) 0.0348(8) Uani 1 1 d . . . . .
O27 O 0.2914(2) 0.8503(2) 1.1284(2) 0.0319(8) Uani 1 1 d . . . . .
N5 N 0.3486(3) -0.0199(2) 0.4059(2) 0.0190(8) Uani 1 1 d . . . . .
N7 N 0.4297(3) 0.0517(2) 0.4156(2) 0.0206(8) Uani 1 1 d . . . . .
O28 O 0.2399(2) 0.6570(2) 0.4161(2) 0.0321(8) Uani 1 1 d . . . . .
N6 N 0.3488(3) 0.0104(2) 0.5693(2) 0.0198(8) Uani 1 1 d . . . . .
O29 O 0.3096(2) 0.4982(2) 0.5168(2) 0.0358(9) Uani 1 1 d . . . . .
O30 O 0.2296(3) 0.6420(2) 0.6636(2) 0.0356(9) Uani 1 1 d . . . . .
O31 O 0.3904(3) 0.7722(2) 0.6610(2) 0.0349(8) Uani 1 1 d . . . . .
O3 O 0.0972(3) 0.0261(2) 0.2233(2) 0.0405(10) Uani 1 1 d . . . . .
O33 O 0.0953(2) 0.8106(2) 0.8148(2) 0.0342(9) Uani 1 1 d . . . . .
N1 N 0.3537(3) 0.2598(3) 0.4360(2) 0.0232(9) Uani 1 1 d . . . . .
O2W O 0.1164(2) 0.2524(2) 0.2712(2) 0.0397(9) Uani 1 1 d . . . . .
H2WA H 0.051331 0.227214 0.246726 0.060 Uiso 1 1 d R U . . .
H2WB H 0.125683 0.275506 0.319265 0.060 Uiso 1 1 d R U . . .
O1W O 0.2637(3) 0.2244(2) 0.6117(2) 0.0399(9) Uani 1 1 d . . . . .
H1WA H 0.202846 0.223943 0.599409 0.060 Uiso 1 1 d R U . . .
H1WB H 0.299676 0.271873 0.646509 0.060 Uiso 1 1 d R U . . .
N2 N 0.1850(3) 0.1242(3) 0.4538(3) 0.0281(9) Uani 1 1 d . . . . .
N3 N 0.3305(3) 0.2334(3) 0.3564(2) 0.0263(9) Uani 1 1 d . . . . .
O36 O 0.5933(3) 0.7344(2) 1.1035(2) 0.0360(9) Uani 1 1 d . . . . .
N4 N 0.1614(3) 0.0978(3) 0.3739(3) 0.0308(10) Uani 1 1 d . . . . .
N9 N 0.5773(3) 0.2786(2) 0.7254(2) 0.0265(9) Uani 1 1 d . . . . .
H9 H 0.547922 0.272116 0.758592 0.032 Uiso 1 1 calc R U . . .
O37 O 0.1256(3) 0.3412(3) 0.7127(2) 0.0503(11) Uani 1 1 d . . . . .
O38 O 0.0571(2) 0.7294(2) 0.6637(2) 0.0429(10) Uani 1 1 d . . . . .
O39 O 0.0668(3) 0.2305(2) 0.5724(3) 0.0441(10) Uani 1 1 d . . . . .
O40 O 0.6068(3) 0.8007(3) 0.8362(2) 0.0455(10) Uani 1 1 d . . . . .
O41 O 0.1388(3) 0.9950(3) 0.8756(2) 0.0480(11) Uani 1 1 d . . . . .
C1 C 0.4601(3) 0.1332(3) 0.6517(3) 0.0172(9) Uani 1 1 d . . . . .
N10 N 0.5738(3) 0.4080(2) 0.5991(2) 0.0269(9) Uani 1 1 d . . . . .
H10 H 0.612234 0.424939 0.573632 0.032 Uiso 1 1 calc R U . . .
N11 N 0.1557(3) -0.1647(3) 0.2259(2) 0.0292(10) Uani 1 1 d . . . . .
H11 H 0.185481 -0.152818 0.193201 0.035 Uiso 1 1 calc R U . . .
O3W O 0.2170(3) 0.1636(3) 0.1831(2) 0.0510(11) Uani 1 1 d . . . . .
H3WA H 0.176072 0.115711 0.139314 0.077 Uiso 1 1 d R U . . .
H3WB H 0.281552 0.164449 0.185444 0.077 Uiso 1 1 d R U . . .
O43 O 0.1151(3) 0.9152(3) 0.6878(2) 0.0461(10) Uani 1 1 d . . . . .
C2 C 0.5477(3) 0.2124(3) 0.6666(3) 0.0206(10) Uani 1 1 d . . . . .
C3 C 0.2101(3) -0.1297(3) 0.3045(3) 0.0220(10) Uani 1 1 d . . . . .
O44 O 0.5790(3) 0.6674(3) 0.9324(2) 0.0475(11) Uani 1 1 d . . . . .
C4 C 0.3036(3) -0.0557(3) 0.3256(3) 0.0190(9) Uani 1 1 d . . . . .
O45 O 0.0935(3) 0.8609(3) 0.9633(2) 0.0532(11) Uani 1 1 d . . . . .
C5 C 0.3537(3) -0.0062(3) 0.2822(3) 0.0272(11) Uani 1 1 d . . . . .
H5 H 0.337512 -0.015080 0.225962 0.033 Uiso 1 1 calc R U . . .
N12 N -0.0041(3) -0.1057(3) 0.2389(3) 0.0382(11) Uani 1 1 d . . . . .
H12 H -0.036947 -0.129718 0.267269 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4011(3) 0.0938(3) 0.6912(3) 0.0250(10) Uani 1 1 d . . . . .
H6 H 0.406504 0.113916 0.742658 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3320(3) 0.0182(3) 0.6382(3) 0.0235(10) Uani 1 1 d . . . . .
H7 H 0.280746 -0.022277 0.648012 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4330(4) 0.0592(3) 0.3416(3) 0.0282(11) Uani 1 1 d . . . . .
H8 H 0.482304 0.102631 0.331787 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4791(3) 0.3578(3) 0.5548(3) 0.0226(10) Uani 1 1 d . . . . .
C10 C 0.4460(3) 0.3242(3) 0.4671(3) 0.0242(10) Uani 1 1 d . . . . .
C11 C 0.0874(3) 0.0167(3) 0.3514(3) 0.0300(12) Uani 1 1 d . . . . .
C12 C 0.0577(4) -0.0219(3) 0.2654(3) 0.0332(13) Uani 1 1 d . . . . .
C13 C 0.6583(4) 0.3639(3) 0.7382(3) 0.0283(11) Uani 1 1 d . . . . .
H13 H 0.708609 0.350848 0.721731 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6181(4) 0.4371(3) 0.6887(3) 0.0285(11) Uani 1 1 d . . . . .
H14 H 0.565432 0.447799 0.703395 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0491(4) -0.2221(3) 0.1889(3) 0.0324(12) Uani 1 1 d . . . . .
H15 H 0.035872 -0.259475 0.230042 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1282(4) 0.0601(3) 0.4801(4) 0.0359(13) Uani 1 1 d . . . . .
H16 H 0.131017 0.062232 0.533334 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4829(3) 0.3389(3) 0.4079(3) 0.0324(12) Uani 1 1 d . . . . .
H17 H 0.544157 0.378689 0.412894 0.039 Uiso 1 1 calc R U . . .
C18 C -0.0204(4) -0.1603(3) 0.1646(3) 0.0397(14) Uani 1 1 d . . . . .
H18 H -0.003327 -0.119457 0.126941 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4083(4) 0.2812(3) 0.3394(3) 0.0315(12) Uani 1 1 d . . . . .
H19 H 0.411051 0.275740 0.288344 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7032(4) 0.5263(3) 0.7094(3) 0.0395(14) Uani 1 1 d . . . . .
H20A H 0.754621 0.517062 0.693167 0.047 Uiso 1 1 calc R U . . .
H20B H 0.676342 0.572338 0.678509 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7087(5) 0.3975(4) 0.8313(3) 0.0512(17) Uani 1 1 d . . . . .
H21A H 0.657872 0.405029 0.849054 0.061 Uiso 1 1 calc R U . . .
H21B H 0.738009 0.352336 0.861765 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7509(5) 0.5591(4) 0.8014(4) 0.0571(18) Uani 1 1 d . . . . .
H22A H 0.805623 0.615053 0.813544 0.069 Uiso 1 1 calc R U . . .
H22B H 0.700566 0.571902 0.817094 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0319(4) -0.2850(4) 0.1144(3) 0.0498(16) Uani 1 1 d . . . . .
H23A H 0.050706 -0.248840 0.075527 0.060 Uiso 1 1 calc R U . . .
H23B H 0.074349 -0.325304 0.132598 0.060 Uiso 1 1 calc R U . . .
C24 C -0.1310(4) -0.2180(4) 0.1205(4) 0.059(2) Uani 1 1 d . . . . .
H24A H -0.150206 -0.254470 0.159090 0.071 Uiso 1 1 calc R U . . .
H24B H -0.173969 -0.178217 0.101919 0.071 Uiso 1 1 calc R U . . .
C25 C -0.0781(5) -0.3409(4) 0.0722(4) 0.068(2) Uani 1 1 d . . . . .
H25A H -0.094945 -0.381335 0.109536 0.081 Uiso 1 1 calc R U . . .
H25B H -0.088769 -0.378163 0.023500 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7914(5) 0.4881(4) 0.8507(4) 0.068(2) Uani 1 1 d . . . . .
H26A H 0.819541 0.509318 0.909254 0.081 Uiso 1 1 calc R U . . .
H26B H 0.845586 0.479030 0.838178 0.081 Uiso 1 1 calc R U . . .
C27 C -0.1473(5) -0.2801(5) 0.0471(4) 0.080(3) Uani 1 1 d . . . . .
H27A H -0.134370 -0.243426 0.006129 0.096 Uiso 1 1 calc R U . . .
H27B H -0.217362 -0.317725 0.021946 0.096 Uiso 1 1 calc R U . . .
O5W O 0.4082(4) 0.3266(3) 0.7516(3) 0.0656(13) Uani 1 1 d G U . . .
H5WA H 0.389311 0.374300 0.740309 0.098 Uiso 1 1 d G U . . .
H5WB H 0.421210 0.324771 0.802689 0.098 Uiso 1 1 d G U . . .
O6W O 0.1675(4) 0.6412(3) 0.9677(3) 0.0818(16) Uani 1 1 d G . . . .
H6WA H 0.202466 0.611037 0.958108 0.123 Uiso 1 1 d G U . . .
H6WB H 0.110527 0.624768 0.925795 0.123 Uiso 1 1 d G U . . .
C28 C 0.0647(4) -0.0097(3) 0.4169(4) 0.0378(14) Uani 1 1 d . . . . .
H28 H 0.017490 -0.062347 0.418397 0.045 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 O25 2.298(3) . ?
Mo1 O32 2.310(3) 2_566 ?
Mo1 O9 1.931(3) . ?
Mo1 O18 1.932(3) . ?
Mo1 O2 1.717(3) . ?
Mo1 O29 1.695(3) . ?
Mo2 O7 2.229(3) . ?
Mo2 O16 2.236(3) . ?
Mo2 O17 2.082(3) . ?
Mo2 O21 1.873(3) . ?
Mo2 O22 1.707(3) . ?
Mo2 O27 1.705(3) . ?
Mo3 O25 2.285(3) . ?
Mo3 O10 2.325(3) 2_566 ?
Mo3 O9 1.915(3) . ?
Mo3 O12 1.937(3) 2_566 ?
Mo3 O26 1.702(3) . ?
Mo3 O28 1.710(3) . ?
Mo4 O8 2.280(3) . ?
Mo4 O14 1.938(3) . ?
Mo4 O15 2.277(3) . ?
Mo4 O19 1.901(3) . ?
Mo4 O30 1.709(3) . ?
Mo4 O31 1.711(3) . ?
Mo5 O7 2.240(3) . ?
Mo5 O11 1.929(3) . ?
Mo5 O20 2.256(3) . ?
Mo5 O21 1.972(3) . ?
Mo5 O24 1.714(3) . ?
Mo5 O36 1.703(3) . ?
Mo6 O32 2.292(3) 2_566 ?
Mo6 O10 2.309(3) . ?
Mo6 O12 1.936(3) . ?
Mo6 O18 1.934(3) . ?
Mo6 O37 1.695(4) . ?
Mo6 O39 1.695(3) . ?
Mo7 O8 2.338(3) . ?
Mo7 O13 2.276(3) . ?
Mo7 O14 1.933(3) . ?
Mo7 O33 1.968(4) . ?
Mo7 O38 1.710(3) . ?
Mo7 O43 1.690(4) . ?
Mo8 O11 1.952(3) . ?
Mo8 O15 2.289(3) . ?
Mo8 O19 1.953(3) . ?
Mo8 O20 2.298(3) . ?
Mo8 O40 1.709(4) . ?
Mo8 O44 1.687(4) . ?
Mo9 O16 2.275(3) . ?
Mo9 O13 2.296(3) . ?
Mo9 O17 2.061(3) . ?
Mo9 O33 1.900(3) . ?
Mo9 O41 1.686(4) . ?
Mo9 O45 1.692(4) . ?
Cu3 O4 1.998(3) . ?
Cu3 O4W 1.957(3) . ?
Cu3 N5 1.967(4) . ?
Cu3 N6 1.939(3) . ?
Cu4 O6 1.976(3) . ?
Cu4 O5 1.943(3) . ?
Cu4 N8 1.928(4) . ?
Cu4 N7 1.920(4) . ?
Cu1 O1 1.998(3) . ?
Cu1 O2 2.316(3) . ?
Cu1 N1 1.948(4) . ?
Cu1 O1W 1.949(4) . ?
Cu1 N2 1.946(4) . ?
Cu2 O3 2.012(3) . ?
Cu2 O2W 2.304(3) . ?
Cu2 N3 1.960(4) . ?
Cu2 N4 1.948(4) . ?
Cu2 O3W 1.963(4) . ?
Cr1 O25 1.970(3) 2_566 ?
Cr1 O25 1.970(3) . ?
Cr1 O32 1.974(3) 2_566 ?
Cr1 O32 1.974(3) . ?
Cr1 O10 1.974(3) . ?
Cr1 O10 1.974(3) 2_566 ?
Cr2 O7 1.965(3) . ?
Cr2 O16 1.988(3) . ?
Cr2 O8 1.992(3) . ?
Cr2 O13 1.964(3) . ?
Cr2 O15 1.983(3) . ?
Cr2 O20 1.968(3) . ?
O4 C3 1.263(5) . ?
O5 C2 1.267(5) . ?
O4W H4WA 0.8528 . ?
O4W H4WB 0.8527 . ?
O1 C9 1.254(5) . ?
N8 N6 1.358(5) . ?
N8 C1 1.371(5) . ?
N5 N7 1.356(5) . ?
N5 C4 1.348(5) . ?
N7 C8 1.341(6) . ?
N6 C7 1.358(6) . ?
O3 C12 1.257(6) . ?
N1 N3 1.348(5) . ?
N1 C10 1.364(5) . ?
O2W H2WA 0.8672 . ?
O2W H2WB 0.8663 . ?
O1W H1WA 0.8512 . ?
O1W H1WB 0.8510 . ?
N2 N4 1.351(6) . ?
N2 C16 1.339(6) . ?
N3 C19 1.352(6) . ?
N4 C11 1.360(6) . ?
N9 H9 0.8600 . ?
N9 C2 1.305(5) . ?
N9 C13 1.475(6) . ?
C1 C2 1.466(6) . ?
C1 C6 1.365(6) . ?
N10 H10 0.8600 . ?
N10 C9 1.325(5) . ?
N10 C14 1.471(6) . ?
N11 H11 0.8600 . ?
N11 C3 1.323(5) . ?
N11 C15 1.476(6) . ?
O3W H3WA 0.9467 . ?
O3W H3WB 0.9530 . ?
C3 C4 1.460(6) . ?
C4 C5 1.379(6) . ?
C5 H5 0.9300 . ?
C5 C8 1.374(6) . ?
N12 H12 0.8600 . ?
N12 C12 1.321(6) . ?
N12 C18 1.460(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.477(6) . ?
C10 C17 1.367(7) . ?
C11 C12 1.482(7) . ?
C11 C28 1.374(7) . ?
C13 H13 0.9800 . ?
C13 C14 1.529(7) . ?
C13 C21 1.536(6) . ?
C14 H14 0.9800 . ?
C14 C20 1.527(6) . ?
C15 H15 0.9800 . ?
C15 C18 1.533(7) . ?
C15 C23 1.529(7) . ?
C16 H16 0.9300 . ?
C16 C28 1.381(7) . ?
C17 H17 0.9300 . ?
C17 C19 1.376(6) . ?
C18 H18 0.9800 . ?
C18 C24 1.526(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.518(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C26 1.525(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C26 1.501(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C25 1.510(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C27 1.512(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C27 1.517(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O5W H5WA 0.8502 . ?
O5W H5WB 0.8501 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8510 . ?
C28 H28 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
O25 Mo1 O32 69.88(9) . 2_566 ?
O9 Mo1 O25 71.37(11) . . ?
O9 Mo1 O32 82.35(11) . 2_566 ?
O9 Mo1 O18 147.89(12) . . ?
O18 Mo1 O25 82.60(11) . . ?
O18 Mo1 O32 71.02(11) . 2_566 ?
O2 Mo1 O25 161.36(12) . . ?
O2 Mo1 O32 93.68(13) . 2_566 ?
O2 Mo1 O9 98.49(14) . . ?
O2 Mo1 O18 100.75(14) . . ?
O29 Mo1 O25 91.44(13) . . ?
O29 Mo1 O32 159.56(13) . 2_566 ?
O29 Mo1 O9 99.91(15) . . ?
O29 Mo1 O18 99.19(15) . . ?
O29 Mo1 O2 105.96(15) . . ?
O7 Mo2 O16 72.39(10) . . ?
O17 Mo2 O7 81.64(12) . . ?
O17 Mo2 O16 70.25(11) . . ?
O21 Mo2 O7 75.75(12) . . ?
O21 Mo2 O16 89.96(12) . . ?
O21 Mo2 O17 153.68(13) . . ?
O22 Mo2 O7 93.57(13) . . ?
O22 Mo2 O16 157.56(14) . . ?
O22 Mo2 O17 90.81(13) . . ?
O22 Mo2 O21 103.74(14) . . ?
O27 Mo2 O7 161.28(13) . . ?
O27 Mo2 O16 89.33(13) . . ?
O27 Mo2 O17 96.24(15) . . ?
O27 Mo2 O21 100.84(15) . . ?
O27 Mo2 O22 105.08(15) . . ?
O25 Mo3 O10 70.72(10) . 2_566 ?
O9 Mo3 O25 71.94(11) . . ?
O9 Mo3 O10 82.42(11) . 2_566 ?
O9 Mo3 O12 147.40(13) . 2_566 ?
O12 Mo3 O25 82.02(12) 2_566 . ?
O12 Mo3 O10 70.47(11) 2_566 2_566 ?
O26 Mo3 O25 160.31(14) . . ?
O26 Mo3 O10 92.17(14) . 2_566 ?
O26 Mo3 O9 96.80(14) . . ?
O26 Mo3 O12 101.85(15) . 2_566 ?
O26 Mo3 O28 106.56(17) . . ?
O28 Mo3 O25 91.78(14) . . ?
O28 Mo3 O10 160.05(14) . 2_566 ?
O28 Mo3 O9 101.64(14) . . ?
O28 Mo3 O12 98.36(14) . 2_566 ?
O14 Mo4 O8 73.01(12) . . ?
O14 Mo4 O15 82.20(11) . . ?
O15 Mo4 O8 70.41(10) . . ?
O19 Mo4 O8 86.51(12) . . ?
O19 Mo4 O14 151.44(13) . . ?
O19 Mo4 O15 72.11(11) . . ?
O30 Mo4 O8 88.16(14) . . ?
O30 Mo4 O14 100.59(15) . . ?
O30 Mo4 O15 156.72(14) . . ?
O30 Mo4 O19 98.36(15) . . ?
O30 Mo4 O31 105.00(17) . . ?
O31 Mo4 O8 163.60(14) . . ?
O31 Mo4 O14 94.61(15) . . ?
O31 Mo4 O15 97.75(14) . . ?
O31 Mo4 O19 100.90(15) . . ?
O7 Mo5 O20 71.75(10) . . ?
O11 Mo5 O7 83.29(12) . . ?
O11 Mo5 O20 73.83(12) . . ?
O11 Mo5 O21 152.24(13) . . ?
O21 Mo5 O7 73.66(12) . . ?
O21 Mo5 O20 84.24(12) . . ?
O24 Mo5 O7 94.20(13) . . ?
O24 Mo5 O11 98.71(14) . . ?
O24 Mo5 O20 164.55(13) . . ?
O24 Mo5 O21 98.21(14) . . ?
O36 Mo5 O7 159.39(14) . . ?
O36 Mo5 O11 100.67(15) . . ?
O36 Mo5 O20 89.79(14) . . ?
O36 Mo5 O21 95.97(15) . . ?
O36 Mo5 O24 105.05(16) . . ?
O32 Mo6 O10 70.99(10) 2_566 . ?
O12 Mo6 O32 81.87(12) . 2_566 ?
O12 Mo6 O10 70.86(11) . . ?
O18 Mo6 O32 71.39(11) . 2_566 ?
O18 Mo6 O10 83.46(11) . . ?
O18 Mo6 O12 147.82(12) . . ?
O37 Mo6 O32 159.53(16) . 2_566 ?
O37 Mo6 O10 90.82(16) . . ?
O37 Mo6 O12 101.42(16) . . ?
O37 Mo6 O18 97.94(16) . . ?
O39 Mo6 O32 93.88(16) . 2_566 ?
O39 Mo6 O10 161.34(15) . . ?
O39 Mo6 O12 96.81(14) . . ?
O39 Mo6 O18 102.42(15) . . ?
O39 Mo6 O37 105.7(2) . . ?
O13 Mo7 O8 69.40(10) . . ?
O14 Mo7 O8 71.76(12) . . ?
O14 Mo7 O13 85.94(12) . . ?
O14 Mo7 O33 151.63(13) . . ?
O33 Mo7 O8 83.47(12) . . ?
O33 Mo7 O13 72.24(12) . . ?
O38 Mo7 O8 92.49(14) . . ?
O38 Mo7 O13 158.93(15) . . ?
O38 Mo7 O14 98.87(15) . . ?
O38 Mo7 O33 95.75(16) . . ?
O43 Mo7 O8 159.48(15) . . ?
O43 Mo7 O13 92.96(15) . . ?
O43 Mo7 O14 97.40(17) . . ?
O43 Mo7 O33 101.53(17) . . ?
O43 Mo7 O38 106.63(18) . . ?
O11 Mo8 O15 83.79(11) . . ?
O11 Mo8 O19 148.90(13) . . ?
O11 Mo8 O20 72.44(11) . . ?
O15 Mo8 O20 70.29(10) . . ?
O19 Mo8 O15 70.99(11) . . ?
O19 Mo8 O20 81.89(12) . . ?
O40 Mo8 O11 97.20(15) . . ?
O40 Mo8 O15 91.80(15) . . ?
O40 Mo8 O19 101.37(15) . . ?
O40 Mo8 O20 159.86(15) . . ?
O44 Mo8 O11 101.43(15) . . ?
O44 Mo8 O15 159.96(16) . . ?
O44 Mo8 O19 96.93(16) . . ?
O44 Mo8 O20 92.64(16) . . ?
O44 Mo8 O40 106.53(19) . . ?
O16 Mo9 O13 70.35(11) . . ?
O17 Mo9 O16 69.81(11) . . ?
O17 Mo9 O13 83.23(12) . . ?
O33 Mo9 O16 87.44(13) . . ?
O33 Mo9 O13 72.92(12) . . ?
O33 Mo9 O17 151.59(13) . . ?
O41 Mo9 O16 155.44(15) . . ?
O41 Mo9 O13 92.19(16) . . ?
O41 Mo9 O17 91.64(15) . . ?
O41 Mo9 O33 104.24(17) . . ?
O41 Mo9 O45 105.6(2) . . ?
O45 Mo9 O16 93.07(16) . . ?
O45 Mo9 O13 162.09(16) . . ?
O45 Mo9 O17 97.67(16) . . ?
O45 Mo9 O33 100.41(17) . . ?
O4W Cu3 O4 86.83(13) . . ?
O4W Cu3 N5 167.63(14) . . ?
N5 Cu3 O4 81.78(14) . . ?
N6 Cu3 O4 170.10(14) . . ?
N6 Cu3 O4W 94.38(15) . . ?
N6 Cu3 N5 97.67(15) . . ?
O5 Cu4 O6 82.76(13) . . ?
N8 Cu4 O6 165.19(14) . . ?
N8 Cu4 O5 83.00(14) . . ?
N7 Cu4 O6 95.92(14) . . ?
N7 Cu4 O5 173.73(14) . . ?
N7 Cu4 N8 98.67(15) . . ?
O1 Cu1 O2 99.93(12) . . ?
N1 Cu1 O1 81.66(15) . . ?
N1 Cu1 O2 93.25(14) . . ?
N1 Cu1 O1W 164.65(16) . . ?
O1W Cu1 O1 84.81(15) . . ?
O1W Cu1 O2 96.19(13) . . ?
N2 Cu1 O1 167.05(15) . . ?
N2 Cu1 O2 93.00(14) . . ?
N2 Cu1 N1 98.54(17) . . ?
N2 Cu1 O1W 93.03(17) . . ?
O3 Cu2 O2W 107.32(14) . . ?
N3 Cu2 O3 161.37(15) . . ?
N3 Cu2 O2W 91.31(14) . . ?
N3 Cu2 O3W 94.73(17) . . ?
N4 Cu2 O3 81.30(16) . . ?
N4 Cu2 O2W 91.21(15) . . ?
N4 Cu2 N3 98.15(17) . . ?
N4 Cu2 O3W 166.38(16) . . ?
O3W Cu2 O3 85.09(16) . . ?
O3W Cu2 O2W 92.90(15) . . ?
O25 Cr1 O25 180.0 2_566 . ?
O25 Cr1 O32 83.97(11) 2_566 . ?
O25 Cr1 O32 96.02(11) . . ?
O25 Cr1 O32 96.03(11) 2_566 2_566 ?
O25 Cr1 O32 83.98(11) . 2_566 ?
O25 Cr1 O10 94.87(12) . . ?
O25 Cr1 O10 94.87(12) 2_566 2_566 ?
O25 Cr1 O10 85.13(12) . 2_566 ?
O25 Cr1 O10 85.13(12) 2_566 . ?
O32 Cr1 O32 180.00(5) . 2_566 ?
O10 Cr1 O32 85.15(11) . 2_566 ?
O10 Cr1 O32 85.15(11) 2_566 . ?
O10 Cr1 O32 94.85(11) . . ?
O10 Cr1 O32 94.85(11) 2_566 2_566 ?
O10 Cr1 O10 180.0 . 2_566 ?
O7 Cr2 O16 83.66(12) . . ?
O7 Cr2 O8 177.62(13) . . ?
O7 Cr2 O15 99.15(12) . . ?
O7 Cr2 O20 84.11(12) . . ?
O16 Cr2 O8 94.50(12) . . ?
O13 Cr2 O7 98.05(12) . . ?
O13 Cr2 O16 83.55(13) . . ?
O13 Cr2 O8 83.22(12) . . ?
O13 Cr2 O15 93.81(13) . . ?
O13 Cr2 O20 177.06(13) . . ?
O15 Cr2 O16 176.41(12) . . ?
O15 Cr2 O8 82.75(12) . . ?
O20 Cr2 O16 98.69(13) . . ?
O20 Cr2 O8 94.68(12) . . ?
O20 Cr2 O15 83.87(12) . . ?
Mo3 O25 Mo1 92.40(10) . . ?
Cr1 O25 Mo1 103.36(11) . . ?
Cr1 O25 Mo3 102.84(11) . . ?
Mo6 O32 Mo1 93.21(10) 2_566 2_566 ?
Cr1 O32 Mo1 102.78(11) . 2_566 ?
Cr1 O32 Mo6 102.22(12) . 2_566 ?
Mo6 O10 Mo3 93.02(10) . 2_566 ?
Cr1 O10 Mo3 101.30(11) . 2_566 ?
Cr1 O10 Mo6 101.64(12) . . ?
Mo2 O7 Mo5 92.54(11) . . ?
Cr2 O7 Mo2 102.24(12) . . ?
Cr2 O7 Mo5 102.37(12) . . ?
Mo2 O16 Mo9 101.32(12) . . ?
Cr2 O16 Mo2 101.29(12) . . ?
Cr2 O16 Mo9 103.03(13) . . ?
C3 O4 Cu3 113.2(3) . . ?
Mo4 O8 Mo7 92.37(11) . . ?
Cr2 O8 Mo4 103.17(13) . . ?
Cr2 O8 Mo7 102.10(12) . . ?
Mo3 O9 Mo1 118.59(15) . . ?
C2 O5 Cu4 113.3(3) . . ?
Mo5 O11 Mo8 115.42(15) . . ?
Mo6 O12 Mo3 120.45(14) . 2_566 ?
Mo7 O13 Mo9 92.93(10) . . ?
Cr2 O13 Mo7 105.22(13) . . ?
Cr2 O13 Mo9 103.07(14) . . ?
Mo7 O14 Mo4 118.85(16) . . ?
Mo4 O15 Mo8 93.46(10) . . ?
Cr2 O15 Mo4 103.57(12) . . ?
Cr2 O15 Mo8 102.71(12) . . ?
Cu3 O4W H4WA 108.9 . . ?
Cu3 O4W H4WB 109.4 . . ?
H4WA O4W H4WB 104.3 . . ?
Mo9 O17 Mo2 114.71(14) . . ?
Mo1 O18 Mo6 119.75(14) . . ?
Mo4 O19 Mo8 119.25(15) . . ?
Mo5 O20 Mo8 92.18(11) . . ?
Cr2 O20 Mo5 101.75(12) . . ?
Cr2 O20 Mo8 102.91(13) . . ?
Mo2 O21 Mo5 114.26(16) . . ?
C9 O1 Cu1 113.6(3) . . ?
N6 N8 Cu4 139.0(3) . . ?
N6 N8 C1 107.3(3) . . ?
C1 N8 Cu4 113.5(3) . . ?
Mo1 O2 Cu1 129.68(17) . . ?
N7 N5 Cu3 138.9(3) . . ?
C4 N5 Cu3 113.4(3) . . ?
C4 N5 N7 107.4(4) . . ?
N5 N7 Cu4 122.1(3) . . ?
C8 N7 Cu4 130.1(3) . . ?
C8 N7 N5 107.7(3) . . ?
N8 N6 Cu3 122.4(3) . . ?
C7 N6 Cu3 130.3(3) . . ?
C7 N6 N8 107.2(3) . . ?
C12 O3 Cu2 114.0(3) . . ?
Mo9 O33 Mo7 117.92(16) . . ?
N3 N1 Cu1 138.0(3) . . ?
N3 N1 C10 107.5(4) . . ?
C10 N1 Cu1 114.4(3) . . ?
Cu2 O2W H2WA 110.4 . . ?
Cu2 O2W H2WB 110.1 . . ?
H2WA O2W H2WB 103.7 . . ?
Cu1 O1W H1WA 109.2 . . ?
Cu1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
N4 N2 Cu1 121.2(3) . . ?
C16 N2 Cu1 130.3(4) . . ?
C16 N2 N4 108.5(4) . . ?
N1 N3 Cu2 121.1(3) . . ?
N1 N3 C19 107.4(4) . . ?
C19 N3 Cu2 131.5(3) . . ?
N2 N4 Cu2 138.1(3) . . ?
N2 N4 C11 106.8(4) . . ?
C11 N4 Cu2 115.0(4) . . ?
C2 N9 H9 118.2 . . ?
C2 N9 C13 123.6(4) . . ?
C13 N9 H9 118.2 . . ?
N8 C1 C2 111.4(4) . . ?
C6 C1 N8 110.1(4) . . ?
C6 C1 C2 138.5(4) . . ?
C9 N10 H10 117.6 . . ?
C9 N10 C14 124.9(4) . . ?
C14 N10 H10 117.6 . . ?
C3 N11 H11 116.7 . . ?
C3 N11 C15 126.5(4) . . ?
C15 N11 H11 116.7 . . ?
Cu2 O3W H3WA 114.7 . . ?
Cu2 O3W H3WB 115.3 . . ?
H3WA O3W H3WB 98.5 . . ?
O5 C2 N9 121.2(4) . . ?
O5 C2 C1 117.5(4) . . ?
N9 C2 C1 121.2(4) . . ?
O4 C3 N11 123.3(4) . . ?
O4 C3 C4 118.1(4) . . ?
N11 C3 C4 118.4(4) . . ?
N5 C4 C3 113.5(4) . . ?
N5 C4 C5 110.4(4) . . ?
C5 C4 C3 135.8(4) . . ?
C4 C5 H5 128.1 . . ?
C8 C5 C4 103.9(4) . . ?
C8 C5 H5 128.1 . . ?
C12 N12 H12 117.8 . . ?
C12 N12 C18 124.4(5) . . ?
C18 N12 H12 117.8 . . ?
C1 C6 H6 127.6 . . ?
C1 C6 C7 104.7(4) . . ?
C7 C6 H6 127.6 . . ?
N6 C7 C6 110.7(4) . . ?
N6 C7 H7 124.7 . . ?
C6 C7 H7 124.7 . . ?
N7 C8 C5 110.6(4) . . ?
N7 C8 H8 124.7 . . ?
C5 C8 H8 124.7 . . ?
O1 C9 N10 122.1(4) . . ?
O1 C9 C10 117.7(4) . . ?
N10 C9 C10 120.1(4) . . ?
N1 C10 C9 111.9(4) . . ?
N1 C10 C17 110.4(4) . . ?
C17 C10 C9 137.6(4) . . ?
N4 C11 C12 112.2(5) . . ?
N4 C11 C28 110.5(5) . . ?
C28 C11 C12 137.2(5) . . ?
O3 C12 N12 124.0(5) . . ?
O3 C12 C11 117.4(4) . . ?
N12 C12 C11 118.5(5) . . ?
N9 C13 H13 109.1 . . ?
N9 C13 C14 112.5(4) . . ?
N9 C13 C21 106.9(4) . . ?
C14 C13 H13 109.1 . . ?
C14 C13 C21 110.2(4) . . ?
C21 C13 H13 109.1 . . ?
N10 C14 C13 111.1(4) . . ?
N10 C14 H14 108.8 . . ?
N10 C14 C20 109.0(4) . . ?
C13 C14 H14 108.8 . . ?
C20 C14 C13 110.4(4) . . ?
C20 C14 H14 108.8 . . ?
N11 C15 H15 109.0 . . ?
N11 C15 C18 109.0(4) . . ?
N11 C15 C23 109.0(4) . . ?
C18 C15 H15 109.0 . . ?
C23 C15 H15 109.0 . . ?
C23 C15 C18 112.0(4) . . ?
N2 C16 H16 124.8 . . ?
N2 C16 C28 110.3(5) . . ?
C28 C16 H16 124.8 . . ?
C10 C17 H17 128.0 . . ?
C10 C17 C19 103.9(4) . . ?
C19 C17 H17 128.0 . . ?
N12 C18 C15 109.2(4) . . ?
N12 C18 H18 109.0 . . ?
N12 C18 C24 110.7(5) . . ?
C15 C18 H18 109.0 . . ?
C24 C18 C15 110.0(4) . . ?
C24 C18 H18 109.0 . . ?
N3 C19 C17 110.8(5) . . ?
N3 C19 H19 124.6 . . ?
C17 C19 H19 124.6 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C20 C14 110.8(5) . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C13 C21 H21A 109.4 . . ?
C13 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C26 C21 C13 111.0(5) . . ?
C26 C21 H21A 109.4 . . ?
C26 C21 H21B 109.4 . . ?
C20 C22 H22A 109.6 . . ?
C20 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C26 C22 C20 110.5(5) . . ?
C26 C22 H22A 109.6 . . ?
C26 C22 H22B 109.6 . . ?
C15 C23 H23A 109.6 . . ?
C15 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C23 C15 110.2(5) . . ?
C25 C23 H23A 109.6 . . ?
C25 C23 H23B 109.6 . . ?
C18 C24 H24A 109.4 . . ?
C18 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C27 C24 C18 111.2(6) . . ?
C27 C24 H24A 109.4 . . ?
C27 C24 H24B 109.4 . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.4 . . ?
C23 C25 C27 111.1(5) . . ?
H25A C25 H25B 108.0 . . ?
C27 C25 H25A 109.4 . . ?
C27 C25 H25B 109.4 . . ?
C21 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C22 C26 C21 111.5(5) . . ?
C22 C26 H26A 109.3 . . ?
C22 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C24 C27 C25 111.6(5) . . ?
C24 C27 H27A 109.3 . . ?
C24 C27 H27B 109.3 . . ?
C25 C27 H27A 109.3 . . ?
C25 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
C11 C28 C16 103.9(4) . . ?
C11 C28 H28 128.1 . . ?
C16 C28 H28 128.1 . . ?

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
Cu3 O4 C3 N11 -173.5(3) . . . . ?
Cu3 O4 C3 C4 2.1(5) . . . . ?
Cu3 N5 N7 Cu4 3.2(6) . . . . ?
Cu3 N5 N7 C8 -172.8(4) . . . . ?
Cu3 N5 C4 C3 -0.6(5) . . . . ?
Cu3 N5 C4 C5 173.6(3) . . . . ?
Cu3 N6 C7 C6 -176.6(3) . . . . ?
Cu4 O5 C2 N9 -164.2(3) . . . . ?
Cu4 O5 C2 C1 12.9(5) . . . . ?
Cu4 N8 N6 Cu3 -8.0(6) . . . . ?
Cu4 N8 N6 C7 175.7(3) . . . . ?
Cu4 N8 C1 C2 2.5(4) . . . . ?
Cu4 N8 C1 C6 -176.5(3) . . . . ?
Cu4 N7 C8 C5 -174.7(3) . . . . ?
Cu1 O1 C9 N10 -167.2(3) . . . . ?
Cu1 O1 C9 C10 9.5(5) . . . . ?
Cu1 N1 N3 Cu2 -2.3(6) . . . . ?
Cu1 N1 N3 C19 175.7(3) . . . . ?
Cu1 N1 C10 C9 3.6(5) . . . . ?
Cu1 N1 C10 C17 -177.2(3) . . . . ?
Cu1 N2 N4 Cu2 -2.8(6) . . . . ?
Cu1 N2 N4 C11 179.0(3) . . . . ?
Cu1 N2 C16 C28 -178.5(3) . . . . ?
Cu2 O3 C12 N12 -172.8(4) . . . . ?
Cu2 O3 C12 C11 3.7(6) . . . . ?
Cu2 N3 C19 C17 177.8(3) . . . . ?
Cu2 N4 C11 C12 3.9(5) . . . . ?
Cu2 N4 C11 C28 -179.6(3) . . . . ?
O25 Mo1 O2 Cu1 -151.6(3) . . . . ?
O32 Mo1 O2 Cu1 -124.2(2) 2_566 . . . ?
O7 Mo2 O21 Mo5 16.82(14) . . . . ?
O16 Mo2 O21 Mo5 88.64(16) . . . . ?
O4 C3 C4 N5 -1.0(6) . . . . ?
O4 C3 C4 C5 -173.2(5) . . . . ?
O9 Mo1 O2 Cu1 153.0(2) . . . . ?
O17 Mo2 O21 Mo5 48.4(4) . . . . ?
O18 Mo1 O2 Cu1 -52.8(2) . . . . ?
O22 Mo2 O21 Mo5 -73.42(19) . . . . ?
O1 C9 C10 N1 -8.9(6) . . . . ?
O1 C9 C10 C17 172.2(5) . . . . ?
N8 N6 C7 C6 -0.8(5) . . . . ?
N8 C1 C2 O5 -10.3(6) . . . . ?
N8 C1 C2 N9 166.8(4) . . . . ?
N8 C1 C6 C7 -0.7(5) . . . . ?
O27 Mo2 O21 Mo5 177.95(16) . . . . ?
N5 N7 C8 C5 0.9(5) . . . . ?
N5 C4 C5 C8 2.0(5) . . . . ?
N7 N5 C4 C3 -175.7(3) . . . . ?
N7 N5 C4 C5 -1.5(5) . . . . ?
N6 N8 C1 C2 179.2(3) . . . . ?
N6 N8 C1 C6 0.3(5) . . . . ?
O29 Mo1 O2 Cu1 50.1(3) . . . . ?
N1 N3 C19 C17 0.1(5) . . . . ?
N1 C10 C17 C19 0.6(5) . . . . ?
N2 N4 C11 C12 -177.5(4) . . . . ?
N2 N4 C11 C28 -1.0(5) . . . . ?
N2 C16 C28 C11 0.1(6) . . . . ?
N3 N1 C10 C9 -179.8(4) . . . . ?
N3 N1 C10 C17 -0.5(5) . . . . ?
N4 N2 C16 C28 -0.7(6) . . . . ?
N4 C11 C12 O3 -5.1(6) . . . . ?
N4 C11 C12 N12 171.6(4) . . . . ?
N4 C11 C28 C16 0.5(6) . . . . ?
N9 C13 C14 N10 -63.5(5) . . . . ?
N9 C13 C14 C20 175.4(4) . . . . ?
N9 C13 C21 C26 -177.7(5) . . . . ?
C1 N8 N6 Cu3 176.5(3) . . . . ?
C1 N8 N6 C7 0.3(4) . . . . ?
C1 C6 C7 N6 0.9(5) . . . . ?
N10 C9 C10 N1 168.0(4) . . . . ?
N10 C9 C10 C17 -11.0(8) . . . . ?
N10 C14 C20 C22 179.7(4) . . . . ?
N11 C3 C4 N5 174.7(4) . . . . ?
N11 C3 C4 C5 2.5(8) . . . . ?
N11 C15 C18 N12 -62.4(6) . . . . ?
N11 C15 C18 C24 176.0(5) . . . . ?
N11 C15 C23 C25 -176.8(5) . . . . ?
C2 N9 C13 C14 88.8(5) . . . . ?
C2 N9 C13 C21 -150.1(5) . . . . ?
C2 C1 C6 C7 -179.2(5) . . . . ?
C3 N11 C15 C18 85.8(6) . . . . ?
C3 N11 C15 C23 -151.7(5) . . . . ?
C3 C4 C5 C8 174.3(5) . . . . ?
C4 N5 N7 Cu4 176.4(3) . . . . ?
C4 N5 N7 C8 0.4(5) . . . . ?
C4 C5 C8 N7 -1.7(5) . . . . ?
N12 C18 C24 C27 -175.8(5) . . . . ?
C6 C1 C2 O5 168.2(5) . . . . ?
C6 C1 C2 N9 -14.7(8) . . . . ?
C9 N10 C14 C13 85.6(5) . . . . ?
C9 N10 C14 C20 -152.5(4) . . . . ?
C9 C10 C17 C19 179.5(5) . . . . ?
C10 N1 N3 Cu2 -177.7(3) . . . . ?
C10 N1 N3 C19 0.2(5) . . . . ?
C10 C17 C19 N3 -0.5(6) . . . . ?
C12 N12 C18 C15 95.4(6) . . . . ?
C12 N12 C18 C24 -143.4(5) . . . . ?
C12 C11 C28 C16 175.7(5) . . . . ?
C13 N9 C2 O5 3.2(7) . . . . ?
C13 N9 C2 C1 -173.8(4) . . . . ?
C13 C14 C20 C22 -57.9(6) . . . . ?
C13 C21 C26 C22 56.1(8) . . . . ?
C14 N10 C9 O1 3.4(7) . . . . ?
C14 N10 C9 C10 -173.3(4) . . . . ?
C14 C13 C21 C26 -55.2(7) . . . . ?
C14 C20 C22 C26 58.1(7) . . . . ?
C15 N11 C3 O4 11.8(7) . . . . ?
C15 N11 C3 C4 -163.7(4) . . . . ?
C15 C18 C24 C27 -55.0(7) . . . . ?
C15 C23 C25 C27 56.2(7) . . . . ?
C16 N2 N4 Cu2 179.2(4) . . . . ?
C16 N2 N4 C11 1.0(5) . . . . ?
C18 N12 C12 O3 11.9(8) . . . . ?
C18 N12 C12 C11 -164.5(4) . . . . ?
C18 C15 C23 C25 -56.1(6) . . . . ?
C18 C24 C27 C25 56.4(8) . . . . ?
C20 C22 C26 C21 -57.1(8) . . . . ?
C21 C13 C14 N10 177.3(4) . . . . ?
C21 C13 C14 C20 56.2(6) . . . . ?
C23 C15 C18 N12 177.0(4) . . . . ?
C23 C15 C18 C24 55.4(6) . . . . ?
C23 C25 C27 C24 -57.0(8) . . . . ?
C28 C11 C12 O3 179.8(5) . . . . ?
C28 C11 C12 N12 -3.6(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 64.1 17.0 ?
2 -0.500 0.500 0.000 356.4 91.8 ?
3 0.000 0.500 0.000 15.4 0.0 ?
4 0.198 0.143 0.729 21.8 5.9 ?
5 0.802 0.857 0.271 21.8 5.9 ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2070917'
loop_
_audit_author_name
_audit_author_address
jingyuan
;Bohai University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H46 Co3 Mo6 N12 O34 Te'
_chemical_formula_sum            'C28 H46 Co3 Mo6 N12 O34 Te'
_chemical_formula_weight         1974.80
_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'
Te Te -0.5308 1.6751 '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                   7.7037(3)
_cell_length_b                   12.7537(5)
_cell_length_c                   13.9504(6)
_cell_angle_alpha                86.1730(10)
_cell_angle_beta                 85.5660(10)
_cell_angle_gamma                83.1670(10)
_cell_volume                     1354.53(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3325
_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    2.870
_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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             955
_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  0.0191
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         1.611
_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 0.993
_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                5310
_reflns_number_total             6711
_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 (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         1.124
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.022
_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)+(0.0253P)²+2.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co2-H2WA \\sim Co2-H2WB
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB)
3.c Ternary CH refined with riding coordinates:
 C5(H5A), C10(H10)
3.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), N5(H5), N6(H6), C2(H2), C14(H14), C3(H3), C13(H13)
;
_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
Te1 Te 0.000000 0.500000 1.000000 0.01131(7) Uani 1 2 d S . P . .
Mo1 Mo 0.15054(4) 0.65044(3) 0.82163(2) 0.01494(8) Uani 1 1 d . . . . .
Mo3 Mo -0.08393(4) 0.25915(3) 0.95926(2) 0.01616(8) Uani 1 1 d . . . . .
Mo2 Mo 0.08309(4) 0.40851(3) 0.78387(2) 0.01634(8) Uani 1 1 d . . . . .
Co1 Co 0.50908(7) 0.76464(4) 0.69649(4) 0.01860(12) Uani 1 1 d . . . . .
Co2 Co -0.500000 0.500000 1.000000 0.02082(17) Uani 1 2 d DS . P . .
O36 O -0.1185(3) 0.6265(2) 1.05306(17) 0.0145(5) Uani 1 1 d . . . . .
O11 O -0.1168(3) 0.3381(2) 0.83733(19) 0.0187(6) Uani 1 1 d . . . . .
O8 O -0.0506(3) 0.5435(2) 0.86901(18) 0.0149(5) Uani 1 1 d . . . . .
O7 O 0.0227(3) 0.7463(2) 0.90648(19) 0.0182(6) Uani 1 1 d . . . . .
O5 O -0.2047(3) 0.42328(19) 1.02416(18) 0.0133(5) Uani 1 1 d . . . . .
O4 O 0.2533(3) 0.5096(2) 0.78640(19) 0.0185(6) Uani 1 1 d . . . . .
O3 O 0.3485(3) 0.7029(2) 0.80471(19) 0.0209(6) Uani 1 1 d . . . . .
O13 O -0.2864(4) 0.2153(2) 0.9767(2) 0.0255(6) Uani 1 1 d . . . . .
O2 O 0.6676(4) 1.0950(2) 0.3192(2) 0.0257(7) Uani 1 1 d . . . . .
O10 O 0.2370(4) 0.3018(2) 0.7630(2) 0.0261(7) Uani 1 1 d . . . . .
O3W O -0.4223(4) 0.6463(2) 0.9718(2) 0.0293(7) Uani 1 1 d . . . . .
H3WA H -0.333333 0.651674 1.002942 0.044 Uiso 1 1 d R U . . .
H3WB H -0.501178 0.692378 0.994502 0.044 Uiso 1 1 d R U . . .
O6 O 0.0434(4) 0.6880(2) 0.7197(2) 0.0250(6) Uani 1 1 d . . . . .
O12 O 0.0588(4) 0.1545(2) 0.9246(2) 0.0282(7) Uani 1 1 d . . . . .
O1 O 0.6605(4) 0.8109(2) 0.5749(2) 0.0285(7) Uani 1 1 d . . . . .
O2W O -0.4345(4) 0.4705(3) 0.8577(2) 0.0293(7) Uani 1 1 d G . . . .
H2WA H -0.518489 0.462574 0.823793 0.044 Uiso 1 1 d DG U . . .
H2WB H -0.358644 0.417948 0.846185 0.044 Uiso 1 1 d DG U . . .
O1W O 0.6938(4) 0.6361(2) 0.7242(2) 0.0317(7) Uani 1 1 d . . . . .
H1WA H 0.795687 0.655959 0.716497 0.047 Uiso 1 1 d R U . . .
H1WB H 0.682596 0.616047 0.783477 0.047 Uiso 1 1 d R U . . .
O9 O 0.0037(4) 0.4503(3) 0.6756(2) 0.0318(7) Uani 1 1 d . . . . .
N3 N 0.4090(4) 1.1352(3) 0.2031(2) 0.0204(7) Uani 1 1 d . . . . .
N2 N 0.2875(5) 1.1349(3) 0.1388(3) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.4204(5) 0.6777(3) 0.5830(2) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.3070(5) 0.6108(3) 0.5653(3) 0.0168(8) Uani 1 1 d . . . . .
H1 H 0.226188 0.585754 0.611671 0.020 Uiso 1 1 calc R U . . .
N5 N 0.7581(5) 0.9363(3) 0.2555(3) 0.0293(8) Uani 1 1 d . . . . .
H5 H 0.731793 0.893951 0.214775 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5125(5) 1.0438(3) 0.1948(3) 0.0213(8) Uani 1 1 d . . . . .
N6 N 0.7348(5) 0.7884(3) 0.4174(2) 0.0294(9) Uani 1 1 d . . . . .
H6 H 0.716069 0.757351 0.366930 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6538(5) 1.0266(3) 0.2618(3) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.3224(6) 0.5841(4) 0.4741(3) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.255273 0.539442 0.446925 0.039 Uiso 1 1 calc R U . . .
N4 N 0.5135(5) 0.6917(3) 0.4988(3) 0.0356(9) Uani 1 1 d . . . . .
C14 C 0.3122(6) 1.0444(4) 0.0924(3) 0.0362(11) Uani 1 1 d . . . . .
H14 H 0.243505 1.026302 0.045460 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4544(6) 0.6342(4) 0.4278(3) 0.0304(10) Uani 1 1 d . . . . .
H3 H 0.496122 0.630923 0.363567 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4551(6) 0.9841(4) 0.1260(3) 0.0348(11) Uani 1 1 d . . . . .
H13 H 0.503552 0.917658 0.107135 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6445(6) 0.7680(3) 0.4986(3) 0.0233(9) Uani 1 1 d . . . . .
C5 C 0.8663(6) 0.8623(4) 0.4106(3) 0.0338(11) Uani 1 1 d . . . . .
H5A H 0.816410 0.924315 0.445422 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0301(6) 0.8143(4) 0.4593(3) 0.0332(11) Uani 1 1 d . . . . .
H6A H 0.999516 0.800418 0.527397 0.040 Uiso 1 1 calc R U . . .
H6B H 1.072490 0.747241 0.432115 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0495(6) 0.9743(4) 0.3000(4) 0.0374(12) Uani 1 1 d . . . . .
H9A H 1.002206 1.040053 0.328258 0.045 Uiso 1 1 calc R U . . .
H9B H 1.081468 0.990035 0.232406 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9119(6) 0.8997(4) 0.3089(4) 0.0357(11) Uani 1 1 d . . . . .
H10 H 0.966787 0.836403 0.277453 0.043 Uiso 1 1 calc R U . . .
C7 C 1.1734(7) 0.8844(5) 0.4482(4) 0.0500(15) Uani 1 1 d . . . . .
H7A H 1.142119 0.942816 0.489644 0.060 Uiso 1 1 calc R U . . .
H7B H 1.279502 0.844553 0.470361 0.060 Uiso 1 1 calc R U . . .
C8 C 1.2114(7) 0.9276(6) 0.3499(5) 0.0646(19) Uani 1 1 d . . . . .
H8A H 1.273098 0.871763 0.312182 0.078 Uiso 1 1 calc R U . . .
H8B H 1.288621 0.982072 0.351818 0.078 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
Te1 O36 1.921(2) . ?
Te1 O36 1.921(2) 2_567 ?
Te1 O8 1.929(2) . ?
Te1 O8 1.929(2) 2_567 ?
Te1 O5 1.949(2) . ?
Te1 O5 1.949(2) 2_567 ?
Mo1 O8 2.219(3) . ?
Mo1 O7 1.895(3) . ?
Mo1 O5 2.337(2) 2_567 ?
Mo1 O4 1.953(3) . ?
Mo1 O3 1.730(3) . ?
Mo1 O6 1.712(3) . ?
Mo3 O36 2.248(3) 2_567 ?
Mo3 O11 1.936(3) . ?
Mo3 O7 1.961(3) 2_567 ?
Mo3 O5 2.393(2) . ?
Mo3 O13 1.714(3) . ?
Mo3 O12 1.697(3) . ?
Mo2 O36 2.319(2) 2_567 ?
Mo2 O11 1.948(3) . ?
Mo2 O8 2.257(3) . ?
Mo2 O4 1.949(3) . ?
Mo2 O10 1.720(3) . ?
Mo2 O9 1.702(3) . ?
Co1 O3 2.053(3) . ?
Co1 O2 2.126(3) 2_676 ?
Co1 O1 2.076(3) . ?
Co1 O1W 2.075(3) . ?
Co1 N3 2.136(3) 2_676 ?
Co1 N1 2.187(4) . ?
Co2 O5 2.406(2) . ?
Co2 O5 2.406(2) 2_467 ?
Co2 O3W 2.031(3) . ?
Co2 O3W 2.031(3) 2_467 ?
Co2 O2W 2.058(3) 2_467 ?
Co2 O2W 2.058(3) . ?
O2 C11 1.243(5) . ?
O3W H3WA 0.8515 . ?
O3W H3WB 0.8514 . ?
O1 C4 1.249(5) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8501 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8501 . ?
N3 N2 1.346(4) . ?
N3 C12 1.338(5) . ?
N2 C14 1.347(6) . ?
N1 C1 1.338(5) . ?
N1 N4 1.342(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.333(6) . ?
N5 H5 0.8600 . ?
N5 C11 1.327(5) . ?
N5 C10 1.462(5) . ?
C12 C11 1.475(5) . ?
C12 C13 1.394(6) . ?
N6 H6 0.8600 . ?
N6 C4 1.310(5) . ?
N6 C5 1.458(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.363(6) . ?
N4 C3 1.404(6) . ?
N4 C4 1.483(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.361(6) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C5 H5A 0.9800 . ?
C5 C6 1.524(6) . ?
C5 C10 1.495(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.494(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.499(6) . ?
C9 C8 1.516(7) . ?
C10 H10 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.464(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 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
O36 Te1 O36 180.00(13) . 2_567 ?
O36 Te1 O8 94.65(10) 2_567 2_567 ?
O36 Te1 O8 85.35(10) 2_567 . ?
O36 Te1 O8 85.36(10) . 2_567 ?
O36 Te1 O8 94.64(10) . . ?
O36 Te1 O5 93.24(10) 2_567 2_567 ?
O36 Te1 O5 86.76(10) 2_567 . ?
O36 Te1 O5 93.24(10) . . ?
O36 Te1 O5 86.76(10) . 2_567 ?
O8 Te1 O8 180.0 2_567 . ?
O8 Te1 O5 86.08(10) . 2_567 ?
O8 Te1 O5 93.92(10) 2_567 2_567 ?
O8 Te1 O5 86.08(10) 2_567 . ?
O8 Te1 O5 93.92(10) . . ?
O5 Te1 O5 180.0 2_567 . ?
O8 Mo1 O5 70.99(9) . 2_567 ?
O7 Mo1 O8 85.53(10) . . ?
O7 Mo1 O5 75.19(10) . 2_567 ?
O7 Mo1 O4 153.22(11) . . ?
O4 Mo1 O8 74.38(10) . . ?
O4 Mo1 O5 81.52(10) . 2_567 ?
O3 Mo1 O8 161.68(11) . . ?
O3 Mo1 O7 101.05(12) . . ?
O3 Mo1 O5 93.98(11) . 2_567 ?
O3 Mo1 O4 93.51(12) . . ?
O6 Mo1 O8 89.85(12) . . ?
O6 Mo1 O7 98.97(13) . . ?
O6 Mo1 O5 160.19(11) . 2_567 ?
O6 Mo1 O4 98.52(13) . . ?
O6 Mo1 O3 105.77(13) . . ?
O36 Mo3 O5 69.80(8) 2_567 . ?
O11 Mo3 O36 74.95(10) . 2_567 ?
O11 Mo3 O7 149.81(11) . 2_567 ?
O11 Mo3 O5 83.10(10) . . ?
O7 Mo3 O36 79.78(10) 2_567 2_567 ?
O7 Mo3 O5 72.76(10) 2_567 . ?
O13 Mo3 O36 158.52(12) . 2_567 ?
O13 Mo3 O11 98.18(13) . . ?
O13 Mo3 O7 99.37(13) . 2_567 ?
O13 Mo3 O5 89.35(11) . . ?
O12 Mo3 O36 94.68(12) . 2_567 ?
O12 Mo3 O11 101.28(13) . . ?
O12 Mo3 O7 96.94(13) . 2_567 ?
O12 Mo3 O5 162.40(12) . . ?
O12 Mo3 O13 106.68(14) . . ?
O11 Mo2 O36 73.06(10) . 2_567 ?
O11 Mo2 O8 83.02(10) . . ?
O11 Mo2 O4 153.35(11) . . ?
O8 Mo2 O36 69.52(9) . 2_567 ?
O4 Mo2 O36 86.70(10) . 2_567 ?
O4 Mo2 O8 73.58(10) . . ?
O10 Mo2 O36 87.63(12) . 2_567 ?
O10 Mo2 O11 101.10(13) . . ?
O10 Mo2 O8 154.69(11) . . ?
O10 Mo2 O4 95.05(12) . . ?
O9 Mo2 O36 164.51(12) . 2_567 ?
O9 Mo2 O11 97.53(13) . . ?
O9 Mo2 O8 97.54(13) . . ?
O9 Mo2 O4 98.00(13) . . ?
O9 Mo2 O10 106.53(15) . . ?
O3 Co1 O2 91.82(11) . 2_676 ?
O3 Co1 O1 171.72(11) . . ?
O3 Co1 O1W 87.76(12) . . ?
O3 Co1 N3 89.03(12) . 2_676 ?
O3 Co1 N1 95.11(12) . . ?
O2 Co1 N3 76.77(11) 2_676 2_676 ?
O2 Co1 N1 98.26(12) 2_676 . ?
O1 Co1 O2 90.79(12) . 2_676 ?
O1 Co1 N3 99.22(12) . 2_676 ?
O1 Co1 N1 76.73(12) . . ?
O1W Co1 O2 173.37(12) . 2_676 ?
O1W Co1 O1 90.54(13) . . ?
O1W Co1 N3 96.61(13) . 2_676 ?
O1W Co1 N1 88.37(13) . . ?
N3 Co1 N1 173.66(13) 2_676 . ?
O5 Co2 O5 180.0 . 2_467 ?
O3W Co2 O5 88.26(10) . 2_467 ?
O3W Co2 O5 88.26(10) 2_467 . ?
O3W Co2 O5 91.74(10) . . ?
O3W Co2 O5 91.74(10) 2_467 2_467 ?
O3W Co2 O3W 180.0 2_467 . ?
O3W Co2 O2W 91.67(13) . 2_467 ?
O3W Co2 O2W 88.33(13) . . ?
O3W Co2 O2W 88.33(13) 2_467 2_467 ?
O3W Co2 O2W 91.67(13) 2_467 . ?
O2W Co2 O5 95.47(10) . 2_467 ?
O2W Co2 O5 95.47(10) 2_467 . ?
O2W Co2 O5 84.53(10) . . ?
O2W Co2 O5 84.53(10) 2_467 2_467 ?
O2W Co2 O2W 180.00(17) 2_467 . ?
Te1 O36 Mo3 104.73(11) . 2_567 ?
Te1 O36 Mo2 101.56(11) . 2_567 ?
Mo3 O36 Mo2 91.71(9) 2_567 2_567 ?
Mo3 O11 Mo2 115.11(12) . . ?
Te1 O8 Mo1 103.62(11) . . ?
Te1 O8 Mo2 103.52(11) . . ?
Mo1 O8 Mo2 93.94(9) . . ?
Mo1 O7 Mo3 118.82(13) . 2_567 ?
Te1 O5 Mo1 98.86(10) . 2_567 ?
Te1 O5 Mo3 98.71(10) . . ?
Te1 O5 Co2 124.01(12) . . ?
Mo1 O5 Mo3 89.15(8) 2_567 . ?
Mo1 O5 Co2 116.61(10) 2_567 . ?
Mo3 O5 Co2 122.13(10) . . ?
Mo2 O4 Mo1 113.99(12) . . ?
Mo1 O3 Co1 140.24(16) . . ?
C11 O2 Co1 115.1(3) . 2_676 ?
Co2 O3W H3WA 109.5 . . ?
Co2 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.4 . . ?
C4 O1 Co1 117.4(3) . . ?
Co2 O2W H2WA 116.5 . . ?
Co2 O2W H2WB 117.1 . . ?
H2WA O2W H2WB 104.5 . . ?
Co1 O1W H1WA 109.2 . . ?
Co1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 104.5 . . ?
N2 N3 Co1 140.4(3) . 2_676 ?
C12 N3 Co1 113.8(3) . 2_676 ?
C12 N3 N2 105.7(3) . . ?
N3 N2 C14 110.6(4) . . ?
C1 N1 Co1 143.3(3) . . ?
C1 N1 N4 104.5(3) . . ?
N4 N1 Co1 112.1(3) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 N1 112.6(4) . . ?
C2 C1 H1 123.7 . . ?
C11 N5 H5 115.9 . . ?
C11 N5 C10 128.2(4) . . ?
C10 N5 H5 115.9 . . ?
N3 C12 C11 114.5(3) . . ?
N3 C12 C13 110.7(4) . . ?
C13 C12 C11 134.7(4) . . ?
C4 N6 H6 119.2 . . ?
C4 N6 C5 121.6(4) . . ?
C5 N6 H6 119.2 . . ?
O2 C11 N5 124.7(4) . . ?
O2 C11 C12 119.5(4) . . ?
N5 C11 C12 115.9(4) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
N1 N4 C3 110.7(4) . . ?
N1 N4 C4 114.9(4) . . ?
C3 N4 C4 134.3(4) . . ?
N2 C14 H14 125.9 . . ?
N2 C14 C13 108.3(4) . . ?
C13 C14 H14 125.9 . . ?
C2 C3 N4 104.6(4) . . ?
C2 C3 H3 127.7 . . ?
N4 C3 H3 127.7 . . ?
C12 C13 H13 127.6 . . ?
C14 C13 C12 104.7(4) . . ?
C14 C13 H13 127.6 . . ?
O1 C4 N6 123.6(4) . . ?
O1 C4 N4 118.6(4) . . ?
N6 C4 N4 117.8(4) . . ?
N6 C5 H5A 107.5 . . ?
N6 C5 C6 111.0(4) . . ?
N6 C5 C10 112.4(4) . . ?
C6 C5 H5A 107.5 . . ?
C10 C5 H5A 107.5 . . ?
C10 C5 C6 110.8(4) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.9(4) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C10 C9 C8 111.4(4) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
N5 C10 C5 113.1(4) . . ?
N5 C10 C9 114.1(4) . . ?
N5 C10 H10 105.0 . . ?
C5 C10 C9 113.4(4) . . ?
C5 C10 H10 105.0 . . ?
C9 C10 H10 105.0 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.0(5) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 C9 113.7(5) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2070916'
loop_
_audit_author_name
_audit_author_address
jingyuan
;Bohai University
China
;
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2020-11-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.28 svn.r5b043f8a for OlexSys, GUI svn.r6176)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 Co Mo4 N6 O16'
_chemical_formula_sum            'C14 H18 Co Mo4 N6 O16'
_chemical_formula_weight         969.03
_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      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                   9.7346(4)
_cell_length_b                   16.2688(7)
_cell_length_c                   17.6670(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.4790(10)
_cell_angle_gamma                90
_cell_volume                     2720.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    273.15
_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    2.473
_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    2.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.413
_diffrn_reflns_theta_min         1.724
_diffrn_ambient_temperature      273.15
_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                5757
_reflns_number_total             6814
_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 (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         1.756
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.096
_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)+(0.0170P)²+8.3849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Ternary CH refined with riding coordinates:
 C8(H8), C11(H11)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C5(H5), C6(H6A), C7(H7), C10(H10)
;
_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 1.12678(3) 0.42607(2) 1.02169(2) 0.01572(7) Uani 1 1 d . . . . .
Mo2 Mo 0.62967(3) 0.44308(2) 1.01622(2) 0.01755(8) Uani 1 1 d . . . . .
Mo3 Mo 0.84408(3) 0.40921(2) 0.86543(2) 0.01857(8) Uani 1 1 d . . . . .
Mo4 Mo 1.12762(4) 0.49147(2) 0.83633(2) 0.02199(8) Uani 1 1 d . . . . .
Co1 Co 0.59407(6) 0.49860(4) 0.69433(3) 0.02614(13) Uani 1 1 d . . . . .
O12 O 1.2382(3) 0.44121(16) 0.94765(16) 0.0196(6) Uani 1 1 d . . . . .
O6 O 0.7625(3) 0.45685(16) 0.94657(16) 0.0192(6) Uani 1 1 d . . . . .
O10 O 1.0123(3) 0.48851(16) 1.07731(15) 0.0165(5) Uani 1 1 d . . . . .
O4 O 0.4909(3) 0.47920(17) 1.06410(16) 0.0214(6) Uani 1 1 d . . . . .
O5 O 0.7590(3) 0.41352(18) 1.10423(17) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.7518(3) 0.46897(19) 0.79018(17) 0.0257(6) Uani 1 1 d . . . . .
O7 O 0.9976(3) 0.35704(16) 0.97195(17) 0.0225(6) Uani 1 1 d . . . . .
O8 O 1.0112(3) 0.39679(18) 0.82579(17) 0.0263(7) Uani 1 1 d . . . . .
O9 O 1.0253(3) 0.5585(2) 0.77300(18) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.5715(3) 0.4494(2) 0.3915(2) 0.0364(8) Uani 1 1 d . . . . .
O11 O 0.5761(3) 0.34871(18) 0.98143(19) 0.0296(7) Uani 1 1 d . . . . .
O1W O 0.4936(3) 0.5533(2) 0.7760(2) 0.0353(8) Uani 1 1 d . . . . .
H1WA H 0.541531 0.543630 0.822699 0.053 Uiso 1 1 d R U . . .
H1WB H 0.413471 0.529711 0.774219 0.053 Uiso 1 1 d R U . . .
O13 O 0.7637(3) 0.31650(19) 0.8506(2) 0.0342(8) Uani 1 1 d . . . . .
O14 O 1.2517(3) 0.4580(2) 0.7887(2) 0.0382(8) Uani 1 1 d . . . . .
O15 O 1.2305(3) 0.37043(18) 1.09315(18) 0.0289(7) Uani 1 1 d . . . . .
O1 O 0.7061(4) 0.4277(2) 0.6253(2) 0.0392(8) Uani 1 1 d . . . . .
N1 N 0.5058(4) 0.3817(2) 0.6950(2) 0.0263(8) Uani 1 1 d . . . . .
N2 N 0.3208(4) 0.3887(2) 0.3271(2) 0.0283(8) Uani 1 1 d . . . . .
N3 N 0.1983(4) 0.3483(2) 0.3060(2) 0.0317(9) Uani 1 1 d . . . . .
N4 N 0.6560(4) 0.3269(2) 0.4410(2) 0.0343(9) Uani 1 1 d . . . . .
H4 H 0.639378 0.275087 0.442956 0.041 Uiso 1 1 calc R U . . .
N5 N 0.4012(4) 0.3442(2) 0.7189(2) 0.0361(9) Uani 1 1 d . . . . .
N6 N 0.7552(4) 0.2950(3) 0.5988(2) 0.0413(10) Uani 1 1 d . . . . .
H6 H 0.740265 0.245017 0.610438 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6823(5) 0.3529(3) 0.6263(3) 0.0317(10) Uani 1 1 d . . . . .
C2 C 0.5660(5) 0.3239(3) 0.6597(3) 0.0307(10) Uani 1 1 d . . . . .
C3 C 0.4109(5) 0.3388(3) 0.3740(3) 0.0282(10) Uani 1 1 d . . . . .
C4 C 0.5540(5) 0.3750(3) 0.4033(3) 0.0270(9) Uani 1 1 d . . . . .
C5 C 0.3427(5) 0.2651(3) 0.3848(3) 0.0392(12) Uani 1 1 d . . . . .
H5 H 0.380335 0.220472 0.415571 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2091(5) 0.2738(3) 0.3402(3) 0.0405(12) Uani 1 1 d . . . . .
H6A H 0.137383 0.234894 0.334346 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4980(7) 0.2498(3) 0.6602(4) 0.0531(16) Uani 1 1 d . . . . .
H7 H 0.519395 0.200256 0.639352 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7987(5) 0.3577(4) 0.4805(3) 0.0448(13) Uani 1 1 d . . . . .
H8 H 0.786216 0.413613 0.498419 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8990(6) 0.3636(4) 0.4258(4) 0.0488(14) Uani 1 1 d . . . . .
H9A H 0.862517 0.402928 0.384793 0.059 Uiso 1 1 calc R U . . .
H9B H 0.905643 0.310515 0.401906 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3928(7) 0.2643(3) 0.6977(4) 0.0542(17) Uani 1 1 d . . . . .
H10 H 0.327359 0.226252 0.707029 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8577(5) 0.3075(4) 0.5508(3) 0.0461(13) Uani 1 1 d . . . . .
H11 H 0.875963 0.252971 0.531732 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9992(6) 0.3402(4) 0.5941(4) 0.0576(17) Uani 1 1 d . . . . .
H12A H 0.986110 0.393728 0.615560 0.069 Uiso 1 1 calc R U . . .
H12B H 1.038217 0.303708 0.637218 0.069 Uiso 1 1 calc R U . . .
C13 C 1.0466(7) 0.3909(4) 0.4717(5) 0.076(2) Uani 1 1 d . . . . .
H13A H 1.112199 0.384477 0.438348 0.092 Uiso 1 1 calc R U . . .
H13B H 1.042658 0.448978 0.483419 0.092 Uiso 1 1 calc R U . . .
C14 C 1.1024(6) 0.3478(5) 0.5431(5) 0.076(2) Uani 1 1 d . . . . .
H14A H 1.185912 0.376371 0.571731 0.091 Uiso 1 1 calc R U . . .
H14B H 1.131077 0.293187 0.531043 0.091 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 O12 1.900(3) . ?
Mo1 O6 2.196(3) 3_767 ?
Mo1 O10 1.937(3) . ?
Mo1 O10 2.391(3) 3_767 ?
Mo1 O7 1.761(3) . ?
Mo1 O15 1.685(3) . ?
Mo2 Mo2 3.0754(6) 3_667 ?
Mo2 O12 2.285(3) 3_767 ?
Mo2 O6 1.995(3) . ?
Mo2 O4 2.053(3) 3_667 ?
Mo2 O4 1.849(3) . ?
Mo2 O5 1.822(3) . ?
Mo2 O11 1.690(3) . ?
Mo3 O6 1.954(3) . ?
Mo3 O10 2.256(3) 3_767 ?
Mo3 O2 1.721(3) . ?
Mo3 O7 2.277(3) . ?
Mo3 O8 1.926(3) . ?
Mo3 O13 1.691(3) . ?
Mo4 O12 2.170(3) . ?
Mo4 O10 2.293(3) 3_767 ?
Mo4 O5 2.042(3) 3_767 ?
Mo4 O8 1.896(3) . ?
Mo4 O9 1.707(3) . ?
Mo4 O14 1.714(3) . ?
Co1 O2 2.060(3) . ?
Co1 O3 2.115(3) 3_666 ?
Co1 O1W 2.118(3) . ?
Co1 O1 2.151(3) . ?
Co1 N1 2.088(4) . ?
Co1 N2 2.083(4) 3_666 ?
O3 C4 1.247(5) . ?
O1W H1WA 0.8629 . ?
O1W H1WB 0.8627 . ?
O1 C1 1.238(6) . ?
N1 N5 1.337(5) . ?
N1 C2 1.335(6) . ?
N2 N3 1.336(5) . ?
N2 C3 1.332(5) . ?
N3 C6 1.347(6) . ?
N4 H4 0.8600 . ?
N4 C4 1.317(6) . ?
N4 C8 1.488(6) . ?
N5 C10 1.348(6) . ?
N6 H6 0.8600 . ?
N6 C1 1.338(6) . ?
N6 C11 1.466(7) . ?
C1 C2 1.471(6) . ?
C2 C7 1.376(7) . ?
C3 C4 1.490(6) . ?
C3 C5 1.404(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.362(7) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C10 1.365(7) . ?
C8 H8 0.9800 . ?
C8 C9 1.528(7) . ?
C8 C11 1.486(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.542(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.508(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.503(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.435(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 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
O12 Mo1 O6 74.84(11) . 3_767 ?
O12 Mo1 O10 140.34(11) . . ?
O12 Mo1 O10 74.80(10) . 3_767 ?
O6 Mo1 O10 80.97(9) 3_767 3_767 ?
O10 Mo1 O6 73.84(10) . 3_767 ?
O10 Mo1 O10 76.80(11) . 3_767 ?
O7 Mo1 O12 101.25(13) . . ?
O7 Mo1 O6 158.70(11) . 3_767 ?
O7 Mo1 O10 99.15(12) . . ?
O7 Mo1 O10 77.82(11) . 3_767 ?
O15 Mo1 O12 104.29(13) . . ?
O15 Mo1 O6 95.84(13) . 3_767 ?
O15 Mo1 O10 176.81(13) . 3_767 ?
O15 Mo1 O10 102.53(13) . . ?
O15 Mo1 O7 105.37(14) . . ?
O12 Mo2 Mo2 86.56(6) 3_767 3_667 ?
O6 Mo2 Mo2 116.07(8) . 3_667 ?
O6 Mo2 O12 71.11(10) . 3_767 ?
O6 Mo2 O4 81.53(11) . 3_667 ?
O4 Mo2 Mo2 35.70(7) 3_667 3_667 ?
O4 Mo2 Mo2 40.38(9) . 3_667 ?
O4 Mo2 O12 83.09(10) 3_667 3_767 ?
O4 Mo2 O12 91.95(11) . 3_767 ?
O4 Mo2 O6 153.44(12) . . ?
O4 Mo2 O4 76.08(13) . 3_667 ?
O5 Mo2 Mo2 133.76(9) . 3_667 ?
O5 Mo2 O12 75.36(12) . 3_767 ?
O5 Mo2 O6 97.93(12) . . ?
O5 Mo2 O4 97.26(12) . . ?
O5 Mo2 O4 157.27(12) . 3_667 ?
O11 Mo2 Mo2 107.98(10) . 3_667 ?
O11 Mo2 O12 162.87(12) . 3_767 ?
O11 Mo2 O6 93.86(13) . . ?
O11 Mo2 O4 104.98(14) . . ?
O11 Mo2 O4 103.28(14) . 3_667 ?
O11 Mo2 O5 99.43(14) . . ?
O6 Mo3 O10 72.17(10) . 3_767 ?
O6 Mo3 O7 80.92(11) . . ?
O10 Mo3 O7 71.67(9) 3_767 . ?
O2 Mo3 O6 96.57(13) . . ?
O2 Mo3 O10 95.00(12) . 3_767 ?
O2 Mo3 O7 166.59(12) . . ?
O2 Mo3 O8 96.39(13) . . ?
O8 Mo3 O6 146.17(12) . . ?
O8 Mo3 O10 75.67(11) . 3_767 ?
O8 Mo3 O7 79.30(12) . . ?
O13 Mo3 O6 102.41(14) . . ?
O13 Mo3 O10 160.63(13) . 3_767 ?
O13 Mo3 O2 104.17(15) . . ?
O13 Mo3 O7 89.22(13) . . ?
O13 Mo3 O8 104.47(14) . . ?
O12 Mo4 O10 72.33(9) . 3_767 ?
O5 Mo4 O12 74.01(11) 3_767 . ?
O5 Mo4 O10 83.34(10) 3_767 3_767 ?
O8 Mo4 O12 86.66(12) . . ?
O8 Mo4 O10 75.32(11) . 3_767 ?
O8 Mo4 O5 154.79(12) . 3_767 ?
O9 Mo4 O12 157.71(14) . . ?
O9 Mo4 O10 89.94(13) . 3_767 ?
O9 Mo4 O5 90.95(14) . 3_767 ?
O9 Mo4 O8 102.15(14) . . ?
O9 Mo4 O14 104.56(17) . . ?
O14 Mo4 O12 93.89(14) . . ?
O14 Mo4 O10 165.41(14) . 3_767 ?
O14 Mo4 O5 97.71(14) . 3_767 ?
O14 Mo4 O8 99.65(15) . . ?
O2 Co1 O3 168.58(13) . 3_666 ?
O2 Co1 O1W 84.99(12) . . ?
O2 Co1 O1 87.78(13) . . ?
O2 Co1 N1 90.65(13) . . ?
O2 Co1 N2 95.94(13) . 3_666 ?
O3 Co1 O1W 85.68(14) 3_666 . ?
O3 Co1 O1 102.13(14) 3_666 . ?
O1W Co1 O1 170.71(13) . . ?
N1 Co1 O3 97.03(13) . 3_666 ?
N1 Co1 O1W 97.05(14) . . ?
N1 Co1 O1 77.16(14) . . ?
N2 Co1 O3 77.67(13) 3_666 3_666 ?
N2 Co1 O1W 91.20(14) 3_666 . ?
N2 Co1 O1 95.36(14) 3_666 . ?
N2 Co1 N1 169.87(15) 3_666 . ?
Mo1 O12 Mo2 106.79(12) . 3_767 ?
Mo1 O12 Mo4 115.51(12) . . ?
Mo4 O12 Mo2 94.06(10) . 3_767 ?
Mo2 O6 Mo1 106.86(12) . 3_767 ?
Mo3 O6 Mo1 105.80(11) . 3_767 ?
Mo3 O6 Mo2 147.24(15) . . ?
Mo1 O10 Mo1 103.20(11) . 3_767 ?
Mo1 O10 Mo3 104.15(11) . 3_767 ?
Mo1 O10 Mo4 156.00(14) . 3_767 ?
Mo3 O10 Mo1 94.89(9) 3_767 3_767 ?
Mo3 O10 Mo4 89.95(9) 3_767 3_767 ?
Mo4 O10 Mo1 94.67(9) 3_767 3_767 ?
Mo2 O4 Mo2 103.92(13) . 3_667 ?
Mo2 O5 Mo4 114.97(14) . 3_767 ?
Mo3 O2 Co1 157.17(18) . . ?
Mo1 O7 Mo3 115.44(13) . . ?
Mo4 O8 Mo3 114.54(14) . . ?
C4 O3 Co1 113.4(3) . 3_666 ?
Co1 O1W H1WA 110.0 . . ?
Co1 O1W H1WB 110.3 . . ?
H1WA O1W H1WB 103.7 . . ?
C1 O1 Co1 113.4(3) . . ?
N5 N1 Co1 139.7(3) . . ?
C2 N1 Co1 114.4(3) . . ?
C2 N1 N5 105.9(4) . . ?
N3 N2 Co1 138.5(3) . 3_666 ?
C3 N2 Co1 114.6(3) . 3_666 ?
C3 N2 N3 106.8(4) . . ?
N2 N3 C6 110.3(4) . . ?
C4 N4 H4 118.4 . . ?
C4 N4 C8 123.2(4) . . ?
C8 N4 H4 118.4 . . ?
N1 N5 C10 110.7(4) . . ?
C1 N6 H6 116.4 . . ?
C1 N6 C11 127.1(5) . . ?
C11 N6 H6 116.4 . . ?
O1 C1 N6 124.7(5) . . ?
O1 C1 C2 119.0(4) . . ?
N6 C1 C2 116.3(4) . . ?
N1 C2 C1 115.0(4) . . ?
N1 C2 C7 110.5(4) . . ?
C7 C2 C1 134.4(5) . . ?
N2 C3 C4 113.8(4) . . ?
N2 C3 C5 109.9(4) . . ?
C5 C3 C4 136.3(4) . . ?
O3 C4 N4 123.1(4) . . ?
O3 C4 C3 118.6(4) . . ?
N4 C4 C3 118.4(4) . . ?
C3 C5 H5 127.7 . . ?
C6 C5 C3 104.5(4) . . ?
C6 C5 H5 127.7 . . ?
N3 C6 C5 108.4(4) . . ?
N3 C6 H6A 125.8 . . ?
C5 C6 H6A 125.8 . . ?
C2 C7 H7 127.2 . . ?
C10 C7 C2 105.5(5) . . ?
C10 C7 H7 127.2 . . ?
N4 C8 H8 107.0 . . ?
N4 C8 C9 112.9(5) . . ?
C9 C8 H8 107.0 . . ?
C11 C8 N4 110.0(4) . . ?
C11 C8 H8 107.0 . . ?
C11 C8 C9 112.5(5) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C13 109.9(5) . . ?
H9A C9 H9B 108.2 . . ?
C13 C9 H9A 109.7 . . ?
C13 C9 H9B 109.7 . . ?
N5 C10 C7 107.3(4) . . ?
N5 C10 H10 126.4 . . ?
C7 C10 H10 126.4 . . ?
N6 C11 C8 112.1(4) . . ?
N6 C11 H11 106.0 . . ?
N6 C11 C12 114.8(5) . . ?
C8 C11 H11 106.0 . . ?
C8 C11 C12 111.1(5) . . ?
C12 C11 H11 106.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C12 C11 112.6(6) . . ?
C14 C12 H12A 109.1 . . ?
C14 C12 H12B 109.1 . . ?
C9 C13 H13A 108.3 . . ?
C9 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 C9 115.9(6) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C14 H14A 108.9 . . ?
C12 C14 H14B 108.9 . . ?
C13 C14 C12 113.5(6) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?

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
Mo2 Mo2 O5 Mo4 -59.74(19) 3_667 . . 3_767 ?
Co1 O3 C4 N4 164.8(4) 3_666 . . . ?
Co1 O3 C4 C3 -15.6(5) 3_666 . . . ?
Co1 O1 C1 N6 -168.8(4) . . . . ?
Co1 O1 C1 C2 11.4(5) . . . . ?
Co1 N1 N5 C10 176.7(4) . . . . ?
Co1 N1 C2 C1 -0.5(5) . . . . ?
Co1 N1 C2 C7 -177.7(4) . . . . ?
Co1 N2 N3 C6 179.3(4) 3_666 . . . ?
Co1 N2 C3 C4 1.6(5) 3_666 . . . ?
Co1 N2 C3 C5 179.6(3) 3_666 . . . ?
O12 Mo1 O7 Mo3 -68.04(15) . . . . ?
O12 Mo2 O4 Mo2 82.38(12) 3_767 . . 3_667 ?
O12 Mo2 O5 Mo4 10.63(13) 3_767 . . 3_767 ?
O12 Mo4 O8 Mo3 91.06(16) . . . . ?
O6 Mo1 O12 Mo2 4.64(10) 3_767 . . 3_767 ?
O6 Mo1 O12 Mo4 -98.41(14) 3_767 . . . ?
O6 Mo1 O7 Mo3 9.0(4) 3_767 . . . ?
O6 Mo2 O4 Mo2 33.4(3) . . . 3_667 ?
O6 Mo2 O5 Mo4 78.66(16) . . . 3_767 ?
O6 Mo3 O2 Co1 -97.8(4) . . . . ?
O10 Mo1 O12 Mo2 89.20(11) 3_767 . . 3_767 ?
O10 Mo1 O12 Mo2 43.5(2) . . . 3_767 ?
O10 Mo1 O12 Mo4 -59.5(2) . . . . ?
O10 Mo1 O12 Mo4 -13.85(12) 3_767 . . . ?
O10 Mo1 O7 Mo3 3.51(12) 3_767 . . . ?
O10 Mo1 O7 Mo3 77.76(15) . . . . ?
O10 Mo3 O2 Co1 -170.4(4) 3_767 . . . ?
O10 Mo4 O8 Mo3 18.45(14) 3_767 . . . ?
O4 Mo2 O4 Mo2 -0.003(0) 3_667 . . 3_667 ?
O4 Mo2 O5 Mo4 -8.4(4) 3_667 . . 3_767 ?
O4 Mo2 O5 Mo4 -79.49(16) . . . 3_767 ?
O5 Mo2 O4 Mo2 157.87(13) . . . 3_667 ?
O5 Mo4 O8 Mo3 51.6(3) 3_767 . . . ?
O7 Mo1 O12 Mo2 163.11(12) . . . 3_767 ?
O7 Mo1 O12 Mo4 60.06(16) . . . . ?
O7 Mo3 O2 Co1 -176.1(3) . . . . ?
O8 Mo3 O2 Co1 113.5(4) . . . . ?
O9 Mo4 O8 Mo3 -68.25(19) . . . . ?
O11 Mo2 O4 Mo2 -100.30(15) . . . 3_667 ?
O11 Mo2 O5 Mo4 173.93(16) . . . 3_767 ?
O13 Mo3 O2 Co1 6.8(5) . . . . ?
O14 Mo4 O8 Mo3 -175.56(17) . . . . ?
O15 Mo1 O12 Mo2 -87.64(15) . . . 3_767 ?
O15 Mo1 O12 Mo4 169.30(15) . . . . ?
O15 Mo1 O7 Mo3 -176.44(15) . . . . ?
O1 C1 C2 N1 -7.7(7) . . . . ?
O1 C1 C2 C7 168.6(6) . . . . ?
N1 N5 C10 C7 1.3(7) . . . . ?
N1 C2 C7 C10 -0.2(7) . . . . ?
N2 N3 C6 C5 -0.2(6) . . . . ?
N2 C3 C4 O3 9.7(6) . . . . ?
N2 C3 C4 N4 -170.7(4) . . . . ?
N2 C3 C5 C6 1.6(6) . . . . ?
N3 N2 C3 C4 -179.7(4) . . . . ?
N3 N2 C3 C5 -1.7(5) . . . . ?
N4 C8 C9 C13 -176.6(5) . . . . ?
N4 C8 C11 N6 -47.1(6) . . . . ?
N4 C8 C11 C12 -177.1(5) . . . . ?
N5 N1 C2 C1 178.1(4) . . . . ?
N5 N1 C2 C7 0.9(6) . . . . ?
N6 C1 C2 N1 172.5(4) . . . . ?
N6 C1 C2 C7 -11.2(9) . . . . ?
N6 C11 C12 C14 177.1(6) . . . . ?
C1 N6 C11 C8 -53.0(7) . . . . ?
C1 N6 C11 C12 75.0(7) . . . . ?
C1 C2 C7 C10 -176.6(6) . . . . ?
C2 N1 N5 C10 -1.3(6) . . . . ?
C2 C7 C10 N5 -0.7(7) . . . . ?
C3 N2 N3 C6 1.2(5) . . . . ?
C3 C5 C6 N3 -0.8(6) . . . . ?
C4 N4 C8 C9 -86.1(6) . . . . ?
C4 N4 C8 C11 147.2(5) . . . . ?
C4 C3 C5 C6 179.0(5) . . . . ?
C5 C3 C4 O3 -167.6(6) . . . . ?
C5 C3 C4 N4 12.0(8) . . . . ?
C8 N4 C4 O3 6.5(7) . . . . ?
C8 N4 C4 C3 -173.1(4) . . . . ?
C8 C9 C13 C14 47.8(8) . . . . ?
C8 C11 C12 C14 -54.3(7) . . . . ?
C9 C8 C11 N6 -174.0(5) . . . . ?
C9 C8 C11 C12 56.0(7) . . . . ?
C9 C13 C14 C12 -47.8(9) . . . . ?
C11 N6 C1 O1 -11.5(8) . . . . ?
C11 N6 C1 C2 168.3(4) . . . . ?
C11 C8 C9 C13 -51.3(7) . . . . ?
C11 C12 C14 C13 50.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
