# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1

_database_code_depnum_ccdc_archive 'CCDC 1845110'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 Co2 Cu3 Mo10 N9 O46, H2 O'
_chemical_formula_sum            'C21 H26 Co2 Cu3 Mo10 N9 O47'
_chemical_formula_weight         2424.39
_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'
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                   12.4355(5)
_cell_length_b                   15.6728(8)
_cell_length_c                   17.6863(9)
_cell_angle_alpha                76.352(4)
_cell_angle_beta                 71.082(4)
_cell_angle_gamma                89.701(4)
_cell_volume                     3159.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1520
_cell_measurement_theta_min      3.4990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9740
_reflns_number_total             13046
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.072
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         13046
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.035
_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)+(0.0584P)²+11.9984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1329
_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(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq, Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C20(H20A,H20B), C21(H21A,
 H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), N3(H3A), N4(H4), N9(H9)
;
_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
C1 C 0.4069(7) 0.9239(5) 0.6202(5) 0.0360(18) Uani 1 1 d . . . . .
H1 H 0.4103 0.9835 0.6191 0.043 Uiso 1 1 calc R . . . .
C2 C 0.3674(7) 0.8970(5) 0.5649(5) 0.0339(17) Uani 1 1 d . . . . .
H2 H 0.3443 0.9387 0.5274 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3959(9) 0.7545(5) 0.6182(5) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.3951 0.6953 0.6180 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4327(9) 0.7816(6) 0.6743(6) 0.056(2) Uani 1 1 d . U . . .
C5 C 0.4607(12) 0.7220(7) 0.7420(8) 0.082(3) Uani 1 1 d . U . . .
C6 C 0.4818(13) 0.5782(7) 0.8233(8) 0.092(5) Uani 1 1 d . . . . .
H6A H 0.4458 0.5968 0.8737 0.111 Uiso 1 1 calc R . . . .
H6B H 0.4509 0.5189 0.8310 0.111 Uiso 1 1 calc R . . . .
C7 C 0.6009(13) 0.5788(7) 0.8071(10) 0.096(5) Uani 1 1 d . . . . .
H7A H 0.6313 0.6379 0.8009 0.115 Uiso 1 1 calc R . . . .
H7B H 0.6369 0.5620 0.7558 0.115 Uiso 1 1 calc R . . . .
C8 C 0.6288(11) 0.5149(7) 0.8774(7) 0.077(3) Uani 1 1 d . . . . .
H8A H 0.5877 0.5285 0.9295 0.092 Uiso 1 1 calc R . . . .
H8B H 0.6045 0.4551 0.8806 0.092 Uiso 1 1 calc R . . . .
C9 C 0.7515(11) 0.5218(6) 0.8635(8) 0.075(4) Uani 1 1 d . . . . .
H9A H 0.7922 0.5134 0.8091 0.090 Uiso 1 1 calc R . . . .
H9B H 0.7740 0.5806 0.8644 0.090 Uiso 1 1 calc R . . . .
C10 C 0.7963(8) 0.3760(6) 0.9203(6) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.8327(7) 0.3124(6) 0.9826(6) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.8400(10) 0.3226(7) 1.0564(6) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.8171 0.3741 1.0722 0.079 Uiso 1 1 calc R . . . .
C13 C 0.9063(8) 0.1902(7) 1.0823(6) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.9335 0.1465 1.1155 0.064 Uiso 1 1 calc R . . . .
C14 C 0.8970(7) 0.1764(5) 1.0093(5) 0.0394(19) Uani 1 1 d . . . . .
H14 H 0.9191 0.1242 0.9945 0.047 Uiso 1 1 calc R . . . .
C15 C 0.7481(7) 0.3215(5) 0.6361(5) 0.0378(18) Uani 1 1 d . . . . .
H15 H 0.7224 0.3729 0.6111 0.045 Uiso 1 1 calc R . . . .
C16 C 0.7756(7) 0.3176(5) 0.7065(5) 0.0396(19) Uani 1 1 d . . . . .
H16 H 0.7684 0.3670 0.7279 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8246(6) 0.1771(5) 0.7114(5) 0.0321(17) Uani 1 1 d . . . . .
H17 H 0.8514 0.1264 0.7363 0.039 Uiso 1 1 calc R . . . .
C18 C 0.7987(6) 0.1801(5) 0.6402(5) 0.0299(16) Uani 1 1 d . . . . .
C19 C 0.8023(6) 0.1047(5) 0.6017(5) 0.0315(16) Uani 1 1 d . . . . .
C20 C 0.8620(9) -0.0417(6) 0.5935(7) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.8116 -0.0415 0.5616 0.074 Uiso 1 1 calc R . . . .
H20B H 0.8439 -0.0957 0.6370 0.074 Uiso 1 1 calc R . . . .
C21 C 0.9860(9) -0.0376(6) 0.5379(6) 0.059(3) Uani 1 1 d . . . . .
H21A H 1.0359 -0.0310 0.5688 0.071 Uiso 1 1 calc R . . . .
H21B H 1.0000 -0.0925 0.5214 0.071 Uiso 1 1 calc R . . . .
Co1 Co 0.33060(7) 1.25059(6) 0.83692(6) 0.0241(2) Uani 1 1 d . . . . .
Co2 Co 0.27106(7) 1.22769(5) 0.70381(6) 0.0221(2) Uani 1 1 d . . . . .
Cu1 Cu 0.48234(14) 0.88431(7) 0.77154(8) 0.0675(4) Uani 1 1 d . . . . .
Cu2 Cu 0.83367(8) 0.23262(6) 0.85601(6) 0.0322(2) Uani 1 1 d . . . . .
Cu3 Cu 0.70599(8) 0.23084(6) 0.51266(6) 0.0330(2) Uani 1 1 d . . . . .
Mo1 Mo 0.46172(5) 1.12246(4) 0.72685(4) 0.02103(13) Uani 1 1 d . . . . .
Mo2 Mo 0.51758(5) 1.13112(4) 0.89385(4) 0.02604(15) Uani 1 1 d . . . . .
Mo3 Mo 0.39903(6) 1.27619(5) 0.99721(4) 0.03541(17) Uani 1 1 d . . . . .
Mo4 Mo 0.20359(7) 1.39052(6) 0.93996(6) 0.0533(2) Uani 1 1 d . . . . .
Mo5 Mo 0.12905(5) 1.35666(4) 0.78750(5) 0.03388(17) Uani 1 1 d . . . . .
Mo6 Mo 0.40695(5) 1.41084(4) 0.69220(5) 0.03206(16) Uani 1 1 d . . . . .
Mo7 Mo 0.32430(6) 1.38949(4) 0.53703(5) 0.03826(18) Uani 1 1 d . . . . .
Mo8 Mo 0.19814(6) 1.20065(4) 0.54664(4) 0.03512(17) Uani 1 1 d . . . . .
Mo9 Mo 0.14250(5) 1.04104(4) 0.71572(4) 0.02609(14) Uani 1 1 d . . . . .
Mo10 Mo 0.20375(5) 1.07601(4) 0.87491(4) 0.02612(15) Uani 1 1 d . . . . .
N1 N 0.4399(6) 0.8676(4) 0.6747(4) 0.0424(17) Uani 1 1 d . . . . .
N2 N 0.3612(5) 0.8121(4) 0.5637(4) 0.0329(14) Uani 1 1 d . . . . .
N3 N 0.4564(9) 0.6384(6) 0.7536(6) 0.084(3) Uani 1 1 d . U . . .
H3A H 0.4379 0.6158 0.7194 0.101 Uiso 1 1 calc R . . . .
N4 N 0.7847(8) 0.4577(5) 0.9248(6) 0.071(3) Uani 1 1 d . . . . .
H4 H 0.7968 0.4739 0.9647 0.085 Uiso 1 1 calc R . . . .
N5 N 0.8779(8) 0.2624(6) 1.1050(5) 0.061(2) Uani 1 1 d . . . . .
N6 N 0.8576(5) 0.2361(4) 0.9617(4) 0.0329(14) Uani 1 1 d . . . . .
N7 N 0.8117(5) 0.2460(4) 0.7443(4) 0.0312(14) Uani 1 1 d . . . . .
N8 N 0.7585(5) 0.2517(4) 0.6037(4) 0.0300(13) Uani 1 1 d . . . . .
N9 N 0.8454(6) 0.0335(4) 0.6292(5) 0.0436(17) Uani 1 1 d . . . . .
H9 H 0.8656 0.0307 0.6718 0.052 Uiso 1 1 calc R . . . .
O1 O 0.4730(4) 1.0086(3) 0.7479(3) 0.0278(11) Uani 1 1 d . . . . .
O2 O 0.5272(4) 1.1586(3) 0.6219(3) 0.0305(11) Uani 1 1 d . . . . .
O3 O 0.3586(4) 1.1301(3) 0.8567(3) 0.0233(10) Uani 1 1 d . . . . .
O4 O 0.5672(4) 1.1542(3) 0.7701(3) 0.0272(11) Uani 1 1 d . . . . .
O5 O 0.5099(5) 1.0197(3) 0.9151(3) 0.0363(12) Uani 1 1 d . . . . .
O6 O 0.6470(4) 1.1617(4) 0.8973(3) 0.0371(13) Uani 1 1 d . . . . .
O7 O 0.4173(4) 1.1525(3) 0.9928(3) 0.0343(12) Uani 1 1 d . . . . .
O8 O 0.4677(4) 1.2708(3) 0.8621(3) 0.0266(11) Uani 1 1 d . . . . .
O9 O 0.5295(5) 1.3039(4) 0.9990(4) 0.0472(15) Uani 1 1 d . . . . .
O10 O 0.3135(5) 1.2532(4) 1.0976(4) 0.0550(16) Uani 1 1 d . . . . .
O11 O 0.3535(5) 1.3858(4) 0.9521(4) 0.0429(14) Uani 1 1 d . . . . .
O12 O 0.2514(4) 1.2516(3) 0.9513(3) 0.0347(12) Uani 1 1 d . . . . .
O13 O 0.1218(6) 1.3770(6) 1.0405(5) 0.089(3) Uani 1 1 d . U . . .
O14 O 0.2132(6) 1.5001(5) 0.8961(6) 0.085(3) Uani 1 1 d . . . . .
O15 O 0.2980(4) 1.3698(3) 0.8069(3) 0.0326(12) Uani 1 1 d . . . . .
O16 O 0.0902(4) 1.3472(4) 0.9018(4) 0.0444(14) Uani 1 1 d . . . . .
O17 O 0.1110(5) 1.4644(4) 0.7553(4) 0.0545(17) Uani 1 1 d . . . . .
O18 O 0.0149(4) 1.2996(3) 0.7811(4) 0.0383(13) Uani 1 1 d . . . . .
O19 O 0.2482(4) 1.3504(3) 0.6818(3) 0.0303(11) Uani 1 1 d . . . . .
O20 O 0.2000(4) 1.2191(3) 0.8166(3) 0.0264(10) Uani 1 1 d . . . . .
O21 O 0.3727(5) 1.5171(3) 0.6799(4) 0.0446(14) Uani 1 1 d . . . . .
O22 O 0.5332(4) 1.4092(3) 0.7121(4) 0.0393(13) Uani 1 1 d . . . . .
O23 O 0.4037(4) 1.2556(3) 0.7247(3) 0.0227(10) Uani 1 1 d . . . . .
O24 O 0.4493(4) 1.3988(3) 0.5821(3) 0.0363(13) Uani 1 1 d . . . . .
O25 O 0.2758(6) 1.4918(4) 0.5329(5) 0.061(2) Uani 1 1 d . . . . .
O26 O 0.4107(5) 1.3911(4) 0.4405(4) 0.0557(18) Uani 1 1 d . . . . .
O27 O 0.1921(4) 1.3256(3) 0.5421(3) 0.0376(13) Uani 1 1 d . . . . .
O28 O 0.3425(4) 1.2436(3) 0.5859(3) 0.0280(11) Uani 1 1 d . . . . .
O29 O 0.1367(4) 1.1894(3) 0.6859(3) 0.0269(11) Uani 1 1 d . . . . .
O30 O 0.2855(6) 1.2005(4) 0.4510(4) 0.0571(17) Uani 1 1 d . . . . .
O31 O 0.0624(5) 1.1821(4) 0.5491(4) 0.0535(17) Uani 1 1 d . . . . .
O32 O 0.2270(4) 1.0839(3) 0.6025(3) 0.0315(11) Uani 1 1 d . . . . .
O33 O 0.0091(4) 1.0222(3) 0.7141(3) 0.0378(13) Uani 1 1 d . . . . .
O34 O 0.1930(5) 0.9398(3) 0.7349(3) 0.0395(13) Uani 1 1 d . . . . .
O35 O 0.2998(4) 1.1070(3) 0.7342(3) 0.0225(10) Uani 1 1 d . . . . .
O36 O 0.0904(4) 1.0586(3) 0.8287(3) 0.0281(11) Uani 1 1 d . . . . .
O37 O 0.2461(4) 0.9723(3) 0.8935(4) 0.0406(13) Uani 1 1 d . . . . .
O38 O 0.1280(4) 1.0917(4) 0.9699(3) 0.0425(14) Uani 1 1 d . . . . .
O39 O 0.6421(7) 0.8973(6) 0.7847(7) 0.117(4) Uani 1 1 d . U . . .
O40 O 0.4065(9) 0.8560(6) 0.8939(6) 0.126(4) Uani 1 1 d . U . . .
O41 O 0.4823(10) 0.7592(6) 0.7933(6) 0.118(3) Uani 1 1 d . U . . .
O42 O 0.7828(5) 0.3507(3) 0.8609(3) 0.0397(13) Uani 1 1 d . . . . .
O43 O 0.8816(4) 0.1121(3) 0.8644(3) 0.0368(12) Uani 1 1 d . . . . .
O44 O 0.7620(5) 0.1145(4) 0.5435(3) 0.0403(13) Uani 1 1 d . . . . .
O45 O 0.8614(6) 0.2901(6) 0.4086(5) 0.082(2) Uani 1 1 d . . . . .
O46 O 0.6369(5) 0.3439(3) 0.4959(3) 0.0364(12) Uani 1 1 d . . . . .
O1W O 0.7592(6) 0.9690(5) 0.8764(5) 0.082(2) Uani 1 1 d . U . . .
H1WA H 0.7077 0.9439 0.9214 0.123 Uiso 1 1 d G . . . .
H1WB H 0.8011 1.0054 0.8855 0.123 Uiso 1 1 d G . . . .


_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
C1 C2 1.373(10) . ?
C1 N1 1.315(9) . ?
C2 N2 1.339(9) . ?
C3 C4 1.366(12) . ?
C3 N2 1.337(9) . ?
C4 C5 1.473(13) . ?
C4 N1 1.353(10) . ?
C5 N3 1.275(13) . ?
C5 O41 1.283(13) . ?
C6 C7 1.414(17) . ?
C6 N3 1.486(13) . ?
C7 C8 1.537(14) . ?
C8 C9 1.465(16) . ?
C9 N4 1.459(12) . ?
C10 C11 1.489(12) . ?
C10 N4 1.305(11) . ?
C10 O42 1.266(10) . ?
C11 C12 1.382(12) . ?
C11 N6 1.339(11) . ?
C12 N5 1.315(12) . ?
C13 C14 1.398(12) . ?
C13 N5 1.298(13) . ?
C14 N6 1.310(10) . ?
C15 C16 1.383(11) . ?
C15 N8 1.337(9) . ?
C16 N7 1.321(10) . ?
C17 C18 1.388(10) . ?
C17 N7 1.327(9) . ?
C18 C19 1.491(10) . ?
C18 N8 1.338(9) . ?
C19 N9 1.294(10) . ?
C19 O44 1.261(9) . ?
C20 C21 1.529(14) . ?
C20 N9 1.447(11) . ?
C21 C21 1.504(19) 2_756 ?
Co1 Co2 2.7841(13) . ?
Co1 Mo6 3.0292(11) . ?
Co1 Mo10 2.9862(10) . ?
Co1 O3 1.889(5) . ?
Co1 O8 1.942(4) . ?
Co1 O12 1.945(5) . ?
Co1 O15 1.897(5) . ?
Co1 O20 1.865(4) . ?
Co1 O23 1.878(5) . ?
Co2 Mo1 2.9625(10) . ?
Co2 Mo5 3.0124(11) . ?
Co2 O19 1.909(5) . ?
Co2 O20 1.874(5) . ?
Co2 O23 1.879(4) . ?
Co2 O28 1.939(5) . ?
Co2 O29 1.923(4) . ?
Co2 O35 1.905(4) . ?
Cu1 N1 2.019(6) . ?
Cu1 O1 1.904(5) . ?
Cu1 O39 2.090(8) . ?
Cu1 O40 2.000(9) . ?
Cu1 O41 1.908(9) . ?
Cu2 N6 1.999(6) . ?
Cu2 N7 2.044(6) . ?
Cu2 O6 2.388(5) 1_545 ?
Cu2 O18 2.317(5) 1_645 ?
Cu2 O42 1.964(5) . ?
Cu2 O43 1.965(5) . ?
Cu3 N2 2.035(6) 2_666 ?
Cu3 N8 2.014(6) . ?
Cu3 O44 1.967(5) . ?
Cu3 O45 2.211(7) . ?
Cu3 O46 1.966(5) . ?
Mo1 O1 1.750(4) . ?
Mo1 O2 1.720(5) . ?
Mo1 O3 2.269(5) . ?
Mo1 O4 1.842(4) . ?
Mo1 O23 2.200(4) . ?
Mo1 O35 1.987(4) . ?
Mo2 O3 2.277(4) . ?
Mo2 O4 2.013(5) . ?
Mo2 O5 1.694(5) . ?
Mo2 O6 1.706(5) . ?
Mo2 O7 1.894(5) . ?
Mo2 O8 2.263(5) . ?
Mo3 O7 1.967(5) . ?
Mo3 O8 2.285(5) . ?
Mo3 O9 1.695(5) . ?
Mo3 O10 1.701(6) . ?
Mo3 O11 1.882(6) . ?
Mo3 O12 2.303(5) . ?
Mo4 O11 1.944(5) . ?
Mo4 O12 2.235(5) . ?
Mo4 O13 1.701(8) . ?
Mo4 O14 1.697(7) . ?
Mo4 O15 2.364(6) . ?
Mo4 O16 1.936(5) . ?
Mo5 O15 2.254(5) . ?
Mo5 O16 1.888(6) . ?
Mo5 O17 1.688(6) . ?
Mo5 O18 1.730(5) . ?
Mo5 O19 1.997(5) . ?
Mo5 O20 2.333(5) . ?
Mo6 O15 1.994(5) . ?
Mo6 O19 2.272(5) . ?
Mo6 O21 1.698(5) . ?
Mo6 O22 1.715(5) . ?
Mo6 O23 2.362(4) . ?
Mo6 O24 1.900(6) . ?
Mo7 O19 2.351(5) . ?
Mo7 O24 1.984(5) . ?
Mo7 O25 1.704(6) . ?
Mo7 O26 1.691(7) . ?
Mo7 O27 1.895(5) . ?
Mo7 O28 2.284(5) . ?
Mo8 O27 1.943(5) . ?
Mo8 O28 2.279(4) . ?
Mo8 O29 2.293(5) . ?
Mo8 O30 1.688(7) . ?
Mo8 O31 1.699(6) . ?
Mo8 O32 1.955(5) . ?
Mo9 O29 2.266(5) . ?
Mo9 O32 1.890(5) . ?
Mo9 O33 1.697(5) . ?
Mo9 O34 1.704(5) . ?
Mo9 O35 2.366(4) . ?
Mo9 O36 1.977(5) . ?
Mo10 O3 2.005(4) . ?
Mo10 O20 2.244(5) . ?
Mo10 O35 2.317(5) . ?
Mo10 O36 1.893(4) . ?
Mo10 O37 1.697(5) . ?
Mo10 O38 1.713(5) . ?
N2 Cu3 2.034(6) 2_666 ?
O6 Cu2 2.388(5) 1_565 ?
O18 Cu2 2.317(5) 1_465 ?

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
N1 C1 C2 121.7(7) . . ?
N2 C2 C1 121.5(7) . . ?
N2 C3 C4 120.9(8) . . ?
C3 C4 C5 124.5(8) . . ?
N1 C4 C3 121.7(8) . . ?
N1 C4 C5 113.7(8) . . ?
N3 C5 C4 123.5(10) . . ?
N3 C5 O41 121.0(10) . . ?
O41 C5 C4 115.3(9) . . ?
C7 C6 N3 110.2(11) . . ?
C6 C7 C8 110.9(12) . . ?
C9 C8 C7 110.4(11) . . ?
N4 C9 C8 113.0(10) . . ?
N4 C10 C11 120.1(8) . . ?
O42 C10 C11 118.8(8) . . ?
O42 C10 N4 121.0(8) . . ?
C12 C11 C10 128.4(9) . . ?
N6 C11 C10 112.2(7) . . ?
N6 C11 C12 119.4(8) . . ?
N5 C12 C11 122.7(10) . . ?
N5 C13 C14 121.8(9) . . ?
N6 C14 C13 120.7(8) . . ?
N8 C15 C16 120.2(7) . . ?
N7 C16 C15 122.0(7) . . ?
N7 C17 C18 120.8(7) . . ?
C17 C18 C19 125.0(7) . . ?
N8 C18 C17 121.0(7) . . ?
N8 C18 C19 113.8(6) . . ?
N9 C19 C18 119.1(7) . . ?
O44 C19 C18 117.1(6) . . ?
O44 C19 N9 123.8(7) . . ?
N9 C20 C21 109.5(8) . . ?
C21 C21 C20 112.1(10) 2_756 . ?
Co2 Co1 Mo6 68.28(3) . . ?
Co2 Co1 Mo10 68.20(3) . . ?
Mo10 Co1 Mo6 136.46(4) . . ?
O3 Co1 Co2 87.03(14) . . ?
O3 Co1 Mo6 136.40(14) . . ?
O3 Co1 Mo10 41.37(13) . . ?
O3 Co1 O8 86.74(19) . . ?
O3 Co1 O12 96.8(2) . . ?
O3 Co1 O15 173.6(2) . . ?
O8 Co1 Co2 138.51(15) . . ?
O8 Co1 Mo6 89.09(14) . . ?
O8 Co1 Mo10 125.61(14) . . ?
O8 Co1 O12 84.7(2) . . ?
O12 Co1 Co2 136.81(15) . . ?
O12 Co1 Mo6 125.93(16) . . ?
O12 Co1 Mo10 86.71(15) . . ?
O15 Co1 Co2 86.56(16) . . ?
O15 Co1 Mo6 40.05(16) . . ?
O15 Co1 Mo10 135.14(14) . . ?
O15 Co1 O8 98.1(2) . . ?
O15 Co1 O12 87.9(2) . . ?
O20 Co1 Co2 41.99(15) . . ?
O20 Co1 Mo6 95.72(15) . . ?
O20 Co1 Mo10 48.64(14) . . ?
O20 Co1 O3 87.58(19) . . ?
O20 Co1 O8 174.2(2) . . ?
O20 Co1 O12 95.0(2) . . ?
O20 Co1 O15 87.7(2) . . ?
O20 Co1 O23 84.1(2) . . ?
O23 Co1 Co2 42.18(13) . . ?
O23 Co1 Mo6 51.22(13) . . ?
O23 Co1 Mo10 95.01(13) . . ?
O23 Co1 O3 86.20(19) . . ?
O23 Co1 O8 96.5(2) . . ?
O23 Co1 O12 176.8(2) . . ?
O23 Co1 O15 89.0(2) . . ?
Co1 Co2 Mo1 67.57(3) . . ?
Co1 Co2 Mo5 67.85(3) . . ?
Mo1 Co2 Mo5 135.40(4) . . ?
O19 Co2 Co1 86.79(15) . . ?
O19 Co2 Mo1 134.70(14) . . ?
O19 Co2 Mo5 40.60(16) . . ?
O19 Co2 O28 87.6(2) . . ?
O19 Co2 O29 96.6(2) . . ?
O20 Co2 Co1 41.76(13) . . ?
O20 Co2 Mo1 94.41(14) . . ?
O20 Co2 Mo5 50.74(14) . . ?
O20 Co2 O19 89.1(2) . . ?
O20 Co2 O23 83.9(2) . . ?
O20 Co2 O28 176.7(2) . . ?
O20 Co2 O29 95.3(2) . . ?
O20 Co2 O35 87.0(2) . . ?
O23 Co2 Co1 42.17(14) . . ?
O23 Co2 Mo1 47.88(13) . . ?
O23 Co2 Mo5 95.67(14) . . ?
O23 Co2 O19 87.91(19) . . ?
O23 Co2 O28 96.2(2) . . ?
O23 Co2 O29 175.42(19) . . ?
O23 Co2 O35 87.34(18) . . ?
O28 Co2 Co1 138.18(14) . . ?
O28 Co2 Mo1 88.09(14) . . ?
O28 Co2 Mo5 126.02(15) . . ?
O29 Co2 Co1 137.03(15) . . ?
O29 Co2 Mo1 127.82(14) . . ?
O29 Co2 Mo5 87.28(15) . . ?
O29 Co2 O28 84.8(2) . . ?
O35 Co2 Co1 87.40(14) . . ?
O35 Co2 Mo1 41.49(12) . . ?
O35 Co2 Mo5 136.71(15) . . ?
O35 Co2 O19 174.2(2) . . ?
O35 Co2 O28 96.3(2) . . ?
O35 Co2 O29 88.11(19) . . ?
N1 Cu1 O39 130.5(4) . . ?
O1 Cu1 N1 95.4(2) . . ?
O1 Cu1 O39 91.5(3) . . ?
O1 Cu1 O40 98.8(3) . . ?
O1 Cu1 O41 176.0(3) . . ?
O40 Cu1 N1 135.7(4) . . ?
O40 Cu1 O39 90.9(5) . . ?
O41 Cu1 N1 81.6(3) . . ?
O41 Cu1 O39 92.5(4) . . ?
O41 Cu1 O40 81.6(4) . . ?
N6 Cu2 N7 172.8(2) . . ?
N6 Cu2 O6 104.6(2) . 1_545 ?
N6 Cu2 O18 90.8(2) . 1_645 ?
N7 Cu2 O6 79.0(2) . 1_545 ?
N7 Cu2 O18 85.9(2) . 1_645 ?
O18 Cu2 O6 164.55(19) 1_645 1_545 ?
O42 Cu2 N6 82.4(2) . . ?
O42 Cu2 N7 91.1(2) . . ?
O42 Cu2 O6 95.7(2) . 1_545 ?
O42 Cu2 O18 87.5(2) . 1_645 ?
O42 Cu2 O43 173.6(2) . . ?
O43 Cu2 N6 91.5(2) . . ?
O43 Cu2 N7 95.1(2) . . ?
O43 Cu2 O6 83.8(2) . 1_545 ?
O43 Cu2 O18 94.7(2) . 1_645 ?
N2 Cu3 O45 91.5(3) 2_666 . ?
N8 Cu3 N2 169.1(2) . 2_666 ?
N8 Cu3 O45 97.2(3) . . ?
O44 Cu3 N2 90.6(2) . 2_666 ?
O44 Cu3 N8 81.9(2) . . ?
O44 Cu3 O45 97.0(3) . . ?
O46 Cu3 N2 92.0(2) . 2_666 ?
O46 Cu3 N8 94.6(2) . . ?
O46 Cu3 O44 172.9(2) . . ?
O46 Cu3 O45 89.5(3) . . ?
O1 Mo1 Co2 130.88(15) . . ?
O1 Mo1 O3 97.7(2) . . ?
O1 Mo1 O4 99.2(2) . . ?
O1 Mo1 O23 165.1(2) . . ?
O1 Mo1 O35 91.6(2) . . ?
O2 Mo1 Co2 86.61(16) . . ?
O2 Mo1 O1 104.4(2) . . ?
O2 Mo1 O3 157.7(2) . . ?
O2 Mo1 O4 104.0(2) . . ?
O2 Mo1 O23 87.4(2) . . ?
O2 Mo1 O35 101.0(2) . . ?
O3 Mo1 Co2 76.45(11) . . ?
O4 Mo1 Co2 124.72(15) . . ?
O4 Mo1 O3 74.97(18) . . ?
O4 Mo1 O23 86.41(19) . . ?
O4 Mo1 O35 149.1(2) . . ?
O23 Mo1 Co2 39.30(11) . . ?
O23 Mo1 O3 70.31(17) . . ?
O35 Mo1 Co2 39.43(12) . . ?
O35 Mo1 O3 74.97(17) . . ?
O35 Mo1 O23 77.03(17) . . ?
O4 Mo2 O3 71.81(17) . . ?
O4 Mo2 O8 79.94(19) . . ?
O5 Mo2 O3 89.5(2) . . ?
O5 Mo2 O4 97.5(2) . . ?
O5 Mo2 O6 105.5(3) . . ?
O5 Mo2 O7 102.5(2) . . ?
O5 Mo2 O8 160.0(2) . . ?
O6 Mo2 O3 161.8(2) . . ?
O6 Mo2 O4 95.6(2) . . ?
O6 Mo2 O7 101.6(2) . . ?
O6 Mo2 O8 94.5(2) . . ?
O7 Mo2 O3 84.78(19) . . ?
O7 Mo2 O4 149.0(2) . . ?
O7 Mo2 O8 73.1(2) . . ?
O8 Mo2 O3 70.83(16) . . ?
O7 Mo3 O8 71.38(19) . . ?
O7 Mo3 O12 80.1(2) . . ?
O8 Mo3 O12 69.57(17) . . ?
O9 Mo3 O7 99.6(3) . . ?
O9 Mo3 O8 93.3(2) . . ?
O9 Mo3 O10 104.6(3) . . ?
O9 Mo3 O11 102.3(3) . . ?
O9 Mo3 O12 162.1(2) . . ?
O10 Mo3 O7 95.5(3) . . ?
O10 Mo3 O8 159.5(2) . . ?
O10 Mo3 O11 102.7(3) . . ?
O10 Mo3 O12 93.1(2) . . ?
O11 Mo3 O7 146.8(2) . . ?
O11 Mo3 O8 82.7(2) . . ?
O11 Mo3 O12 71.5(2) . . ?
O11 Mo4 O12 72.0(2) . . ?
O11 Mo4 O15 85.2(2) . . ?
O12 Mo4 O15 70.80(18) . . ?
O13 Mo4 O11 99.3(3) . . ?
O13 Mo4 O12 96.4(3) . . ?
O13 Mo4 O15 164.6(3) . . ?
O13 Mo4 O16 98.1(3) . . ?
O14 Mo4 O11 97.2(3) . . ?
O14 Mo4 O12 156.7(3) . . ?
O14 Mo4 O13 105.9(4) . . ?
O14 Mo4 O15 88.0(3) . . ?
O14 Mo4 O16 101.3(3) . . ?
O16 Mo4 O11 150.0(2) . . ?
O16 Mo4 O12 81.9(2) . . ?
O16 Mo4 O15 72.2(2) . . ?
O15 Mo5 Co2 75.34(13) . . ?
O15 Mo5 O20 69.24(16) . . ?
O16 Mo5 Co2 122.60(18) . . ?
O16 Mo5 O15 75.6(2) . . ?
O16 Mo5 O19 148.0(2) . . ?
O16 Mo5 O20 84.9(2) . . ?
O17 Mo5 Co2 133.2(2) . . ?
O17 Mo5 O15 99.2(2) . . ?
O17 Mo5 O16 99.6(3) . . ?
O17 Mo5 O18 105.7(3) . . ?
O17 Mo5 O19 94.9(3) . . ?
O17 Mo5 O20 166.3(2) . . ?
O18 Mo5 Co2 84.95(18) . . ?
O18 Mo5 O15 154.9(2) . . ?
O18 Mo5 O16 103.1(3) . . ?
O18 Mo5 O19 100.1(2) . . ?
O18 Mo5 O20 85.6(2) . . ?
O19 Mo5 Co2 38.47(13) . . ?
O19 Mo5 O15 73.9(2) . . ?
O19 Mo5 O20 75.18(18) . . ?
O20 Mo5 Co2 38.46(12) . . ?
O15 Mo6 Co1 37.75(14) . . ?
O15 Mo6 O19 73.56(19) . . ?
O15 Mo6 O23 74.32(18) . . ?
O19 Mo6 Co1 75.10(12) . . ?
O19 Mo6 O23 69.10(16) . . ?
O21 Mo6 Co1 132.7(2) . . ?
O21 Mo6 O15 95.1(3) . . ?
O21 Mo6 O19 98.5(2) . . ?
O21 Mo6 O22 105.8(2) . . ?
O21 Mo6 O23 165.3(2) . . ?
O21 Mo6 O24 101.3(3) . . ?
O22 Mo6 Co1 85.32(18) . . ?
O22 Mo6 O15 99.9(2) . . ?
O22 Mo6 O19 155.3(2) . . ?
O22 Mo6 O23 86.3(2) . . ?
O22 Mo6 O24 104.0(3) . . ?
O23 Mo6 Co1 38.32(11) . . ?
O24 Mo6 Co1 120.71(15) . . ?
O24 Mo6 O15 145.8(2) . . ?
O24 Mo6 O19 74.5(2) . . ?
O24 Mo6 O23 83.26(19) . . ?
O24 Mo7 O19 71.28(19) . . ?
O24 Mo7 O28 80.08(18) . . ?
O25 Mo7 O19 91.5(3) . . ?
O25 Mo7 O24 101.0(3) . . ?
O25 Mo7 O27 100.0(3) . . ?
O25 Mo7 O28 160.3(3) . . ?
O26 Mo7 O19 159.8(2) . . ?
O26 Mo7 O24 95.5(3) . . ?
O26 Mo7 O25 106.4(3) . . ?
O26 Mo7 O27 100.9(3) . . ?
O26 Mo7 O28 93.0(2) . . ?
O27 Mo7 O19 84.9(2) . . ?
O27 Mo7 O24 148.5(2) . . ?
O27 Mo7 O28 72.40(18) . . ?
O28 Mo7 O19 70.12(17) . . ?
O27 Mo8 O28 71.72(19) . . ?
O27 Mo8 O29 82.2(2) . . ?
O27 Mo8 O32 148.2(2) . . ?
O28 Mo8 O29 69.42(16) . . ?
O30 Mo8 O27 102.5(3) . . ?
O30 Mo8 O28 93.4(2) . . ?
O30 Mo8 O29 160.1(2) . . ?
O30 Mo8 O31 107.3(3) . . ?
O30 Mo8 O32 97.1(3) . . ?
O31 Mo8 O27 96.9(3) . . ?
O31 Mo8 O28 158.3(3) . . ?
O31 Mo8 O29 91.2(3) . . ?
O31 Mo8 O32 101.1(2) . . ?
O32 Mo8 O28 82.33(18) . . ?
O32 Mo8 O29 71.45(19) . . ?
O29 Mo9 O35 70.13(15) . . ?
O32 Mo9 O29 73.17(19) . . ?
O32 Mo9 O35 83.42(18) . . ?
O32 Mo9 O36 149.23(19) . . ?
O33 Mo9 O29 94.0(2) . . ?
O33 Mo9 O32 102.4(2) . . ?
O33 Mo9 O34 105.5(3) . . ?
O33 Mo9 O35 160.9(2) . . ?
O33 Mo9 O36 94.7(2) . . ?
O34 Mo9 O29 160.5(2) . . ?
O34 Mo9 O32 100.4(2) . . ?
O34 Mo9 O35 91.0(2) . . ?
O34 Mo9 O36 99.4(2) . . ?
O36 Mo9 O29 80.37(19) . . ?
O36 Mo9 O35 72.87(17) . . ?
O3 Mo10 Co1 38.53(13) . . ?
O3 Mo10 O20 75.17(17) . . ?
O3 Mo10 O35 73.59(17) . . ?
O20 Mo10 Co1 38.60(11) . . ?
O20 Mo10 O35 69.53(17) . . ?
O35 Mo10 Co1 75.85(11) . . ?
O36 Mo10 Co1 122.52(15) . . ?
O36 Mo10 O3 147.41(19) . . ?
O36 Mo10 O20 84.65(18) . . ?
O36 Mo10 O35 75.49(18) . . ?
O37 Mo10 Co1 130.96(17) . . ?
O37 Mo10 O3 92.4(2) . . ?
O37 Mo10 O20 161.7(2) . . ?
O37 Mo10 O35 94.3(2) . . ?
O37 Mo10 O36 99.9(2) . . ?
O37 Mo10 O38 105.4(3) . . ?
O38 Mo10 Co1 88.25(18) . . ?
O38 Mo10 O3 101.5(2) . . ?
O38 Mo10 O20 90.4(2) . . ?
O38 Mo10 O35 160.0(2) . . ?
O38 Mo10 O36 104.0(2) . . ?
C1 N1 C4 117.0(7) . . ?
C1 N1 Cu1 130.7(5) . . ?
C4 N1 Cu1 111.8(5) . . ?
C2 N2 Cu3 122.5(5) . 2_666 ?
C3 N2 C2 117.2(6) . . ?
C3 N2 Cu3 120.3(5) . 2_666 ?
C5 N3 C6 123.4(10) . . ?
C10 N4 C9 121.2(8) . . ?
C13 N5 C12 117.2(8) . . ?
C11 N6 Cu2 113.0(5) . . ?
C14 N6 C11 118.0(7) . . ?
C14 N6 Cu2 129.0(6) . . ?
C16 N7 C17 118.1(7) . . ?
C16 N7 Cu2 122.9(5) . . ?
C17 N7 Cu2 118.8(5) . . ?
C15 N8 C18 118.0(6) . . ?
C15 N8 Cu3 129.5(5) . . ?
C18 N8 Cu3 112.2(5) . . ?
C19 N9 C20 124.7(7) . . ?
Mo1 O1 Cu1 179.0(3) . . ?
Co1 O3 Mo1 100.16(19) . . ?
Co1 O3 Mo2 101.75(18) . . ?
Co1 O3 Mo10 100.1(2) . . ?
Mo1 O3 Mo2 92.27(16) . . ?
Mo10 O3 Mo1 103.91(18) . . ?
Mo10 O3 Mo2 150.0(2) . . ?
Mo1 O4 Mo2 116.4(2) . . ?
Mo2 O6 Cu2 160.4(3) . 1_565 ?
Mo2 O7 Mo3 117.2(2) . . ?
Co1 O8 Mo2 100.61(18) . . ?
Co1 O8 Mo3 103.3(2) . . ?
Mo2 O8 Mo3 92.89(17) . . ?
Mo3 O11 Mo4 118.7(3) . . ?
Co1 O12 Mo3 102.5(2) . . ?
Co1 O12 Mo4 102.2(2) . . ?
Mo4 O12 Mo3 93.00(18) . . ?
Co1 O15 Mo4 99.1(2) . . ?
Co1 O15 Mo5 102.3(2) . . ?
Co1 O15 Mo6 102.2(2) . . ?
Mo5 O15 Mo4 90.26(18) . . ?
Mo6 O15 Mo4 151.7(2) . . ?
Mo6 O15 Mo5 103.0(2) . . ?
Mo5 O16 Mo4 117.7(3) . . ?
Mo5 O18 Cu2 143.6(3) . 1_465 ?
Co2 O19 Mo5 100.9(2) . . ?
Co2 O19 Mo6 102.5(2) . . ?
Co2 O19 Mo7 100.4(2) . . ?
Mo5 O19 Mo6 102.3(2) . . ?
Mo5 O19 Mo7 151.3(2) . . ?
Mo6 O19 Mo7 91.49(17) . . ?
Co1 O20 Co2 96.3(2) . . ?
Co1 O20 Mo5 100.46(19) . . ?
Co1 O20 Mo10 92.75(19) . . ?
Co2 O20 Mo5 90.80(19) . . ?
Co2 O20 Mo10 103.4(2) . . ?
Mo10 O20 Mo5 159.5(2) . . ?
Co1 O23 Co2 95.6(2) . . ?
Co1 O23 Mo1 103.04(19) . . ?
Co1 O23 Mo6 90.46(18) . . ?
Co2 O23 Mo1 92.81(18) . . ?
Co2 O23 Mo6 100.25(18) . . ?
Mo1 O23 Mo6 160.2(2) . . ?
Mo6 O24 Mo7 117.0(3) . . ?
Mo7 O27 Mo8 118.6(3) . . ?
Co2 O28 Mo7 101.8(2) . . ?
Co2 O28 Mo8 102.88(19) . . ?
Mo8 O28 Mo7 92.61(17) . . ?
Co2 O29 Mo8 102.9(2) . . ?
Co2 O29 Mo9 102.4(2) . . ?
Mo9 O29 Mo8 92.41(18) . . ?
Mo9 O32 Mo8 117.6(3) . . ?
Co2 O35 Mo1 99.08(18) . . ?
Co2 O35 Mo9 99.38(18) . . ?
Co2 O35 Mo10 99.8(2) . . ?
Mo1 O35 Mo9 155.5(2) . . ?
Mo1 O35 Mo10 102.80(18) . . ?
Mo10 O35 Mo9 89.83(14) . . ?
Mo10 O36 Mo9 117.4(2) . . ?
C5 O41 Cu1 117.5(7) . . ?
C10 O42 Cu2 113.1(5) . . ?
C19 O44 Cu3 114.9(5) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 413.8 64.4 ?
_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1855484'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 Cu2 N6 O6, Co2 Mo10 O38'
_chemical_formula_sum            'C16 H26 Co2 Cu2 Mo10 N6 O44'
_chemical_formula_weight         2210.77
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.3279(8)
_cell_length_b                   12.4706(5)
_cell_length_c                   22.1391(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.520(4)
_cell_angle_gamma                90
_cell_volume                     6398.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8410
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17275
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5906
_reflns_number_total             7494
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.074
_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)+(0.0989P)²+11.9185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1697
_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) groups, All O(H,H) groups
2.a Rotating group:
 O21(H21A,H21B), O22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), N3(H3A)
;
_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
C1 C 0.1765(3) 0.4525(6) 0.7118(4) 0.0417(18) Uani 1 1 d . . . . .
H1 H 0.1895 0.3859 0.7004 0.050 Uiso 1 1 calc R . . . .
C2 C 0.1616(4) 0.5309(7) 0.6685(4) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.1644 0.5142 0.6281 0.063 Uiso 1 1 calc R . . . .
C3 C 0.1389(4) 0.6473(6) 0.7394(4) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.1259 0.7146 0.7500 0.059 Uiso 1 1 calc R . . . .
C4 C 0.1525(3) 0.5712(5) 0.7851(4) 0.0354(16) Uani 1 1 d . . . . .
C5 C 0.1478(3) 0.5832(5) 0.8513(4) 0.0345(16) Uani 1 1 d . . . . .
C6 C 0.1239(4) 0.6964(6) 0.9366(4) 0.0431(19) Uani 1 1 d . . . . .
H6A H 0.1235 0.6291 0.9585 0.052 Uiso 1 1 calc R . . . .
H6B H 0.0870 0.7314 0.9387 0.052 Uiso 1 1 calc R . . . .
C7 C 0.1721(4) 0.7673(7) 0.9668(4) 0.056(2) Uani 1 1 d . . . . .
H7A H 0.1785 0.8255 0.9393 0.067 Uiso 1 1 calc R . . . .
H7B H 0.1593 0.7988 1.0031 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2271(4) 0.7124(7) 0.9840(5) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.2412 0.6834 0.9477 0.072 Uiso 1 1 calc R . . . .
H8B H 0.2210 0.6529 1.0107 0.072 Uiso 1 1 calc R . . . .
Cu1 Cu 0.19211(4) 0.38234(7) 0.84291(4) 0.0365(2) Uani 1 1 d . . . . .
N1 N 0.1718(2) 0.4739(4) 0.7699(3) 0.0309(13) Uani 1 1 d . . . . .
N2 N 0.1439(3) 0.6266(6) 0.6810(3) 0.0521(18) Uani 1 1 d . . . . .
N3 N 0.1310(3) 0.6744(5) 0.8726(3) 0.0399(15) Uani 1 1 d . . . . .
H3A H 0.1235 0.7259 0.8470 0.048 Uiso 1 1 calc R . . . .
O21 O 0.2316(2) 0.2681(4) 0.8036(3) 0.0433(13) Uani 1 1 d . . . . .
H21A H 0.2469 0.2927 0.7725 0.065 Uiso 1 1 d GR . . . .
H21B H 0.2071 0.2208 0.7877 0.065 Uiso 1 1 d GR . . . .
O22 O 0.2083(3) 0.3121(5) 0.9209(3) 0.0579(16) Uani 1 1 d . . . . .
H22 H 0.1878 0.2543 0.9219 0.087 Uiso 1 1 d GR . . . .
O23 O 0.1597(2) 0.5026(4) 0.8840(2) 0.0410(12) Uani 1 1 d . . . . .
Co1 Co 0.55223(3) 0.58333(6) 0.72593(4) 0.0219(2) Uani 1 1 d . . . . .
Mo1 Mo 0.55761(2) 0.71241(4) 0.84149(3) 0.02555(15) Uani 1 1 d . . . . .
Mo2 Mo 0.43549(3) 0.71453(5) 0.90056(3) 0.02916(16) Uani 1 1 d . . . . .
Mo3 Mo 0.32261(2) 0.58772(4) 0.83037(3) 0.02770(16) Uani 1 1 d . . . . .
Mo4 Mo 0.33807(2) 0.46278(4) 0.70109(3) 0.03004(16) Uani 1 1 d . . . . .
Mo5 Mo 0.46492(2) 0.44803(4) 0.65200(3) 0.02773(16) Uani 1 1 d . . . . .
O1 O 0.60274(18) 0.6896(3) 0.6965(2) 0.0251(9) Uani 1 1 d . . . . .
O2 O 0.60992(18) 0.4808(3) 0.7068(2) 0.0261(10) Uani 1 1 d . . . . .
O3 O 0.5000 0.6841(5) 0.7500 0.0251(13) Uani 1 2 d S T P . .
O4 O 0.58857(19) 0.5784(3) 0.8076(2) 0.0272(10) Uani 1 1 d . . . . .
O5 O 0.5982(2) 0.8036(4) 0.8062(2) 0.0338(11) Uani 1 1 d . . . . .
O6 O 0.5933(2) 0.6951(4) 0.9123(2) 0.0412(12) Uani 1 1 d . . . . .
O7 O 0.49341(19) 0.7908(3) 0.8612(2) 0.0301(10) Uani 1 1 d . . . . .
O8 O 0.4735(2) 0.6861(5) 0.9691(2) 0.0445(13) Uani 1 1 d . . . . .
O9 O 0.3941(2) 0.8211(4) 0.9135(3) 0.0458(14) Uani 1 1 d . . . . .
O10 O 0.3803(2) 0.5979(4) 0.8992(2) 0.0312(10) Uani 1 1 d . . . . .
O11 O 0.2807(2) 0.6959(4) 0.8392(2) 0.0391(12) Uani 1 1 d . . . . .
O12 O 0.2849(2) 0.4795(4) 0.8517(2) 0.0400(12) Uani 1 1 d . . . . .
O13 O 0.30601(19) 0.5814(3) 0.7420(2) 0.0310(10) Uani 1 1 d . . . . .
O14 O 0.2997(2) 0.3592(4) 0.7272(3) 0.0430(14) Uani 1 1 d . . . . .
O15 O 0.3064(2) 0.4883(5) 0.6292(3) 0.0490(14) Uani 1 1 d . . . . .
O16 O 0.4044(2) 0.3741(4) 0.6859(2) 0.0339(11) Uani 1 1 d . . . . .
O17 O 0.4337(2) 0.4588(4) 0.5789(3) 0.0469(14) Uani 1 1 d . . . . .
O18 O 0.5185(2) 0.3535(4) 0.6501(3) 0.0402(13) Uani 1 1 d . . . . .
O19 O 0.50937(18) 0.5843(3) 0.6482(2) 0.0263(10) Uani 1 1 d . . . . .
O20 O 0.5000 0.4807(5) 0.7500 0.0252(13) Uani 1 2 d S T P . .


_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
C1 C2 1.385(12) . ?
C1 N1 1.330(10) . ?
C2 N2 1.302(11) . ?
C3 C4 1.398(11) . ?
C3 N2 1.338(11) . ?
C4 C5 1.490(11) . ?
C4 N1 1.350(9) . ?
C5 N3 1.308(9) . ?
C5 O23 1.252(8) . ?
C6 C7 1.525(12) . ?
C6 N3 1.471(10) . ?
C7 C8 1.467(13) . ?
C8 C8 1.532(19) 7_567 ?
Cu1 N1 1.992(6) . ?
Cu1 O21 1.954(5) . ?
Cu1 O22 1.934(6) . ?
Cu1 O23 1.951(5) . ?
Co1 Co1 2.7684(16) 2_656 ?
Co1 Mo1 3.0132(10) . ?
Co1 Mo5 2.9863(10) . ?
Co1 O1 1.934(4) . ?
Co1 O2 1.937(4) . ?
Co1 O3 1.869(4) . ?
Co1 O4 1.908(5) . ?
Co1 O19 1.889(5) . ?
Co1 O20 1.885(4) . ?
Mo1 O3 2.3272(11) . ?
Mo1 O4 2.001(4) . ?
Mo1 O5 1.724(5) . ?
Mo1 O6 1.704(5) . ?
Mo1 O7 1.881(4) . ?
Mo1 O19 2.264(4) 2_656 ?
Mo2 O1 2.253(5) 2_656 ?
Mo2 O7 1.938(4) . ?
Mo2 O8 1.706(5) . ?
Mo2 O9 1.686(5) . ?
Mo2 O10 1.941(5) . ?
Mo2 O19 2.403(4) 2_656 ?
Mo3 O1 2.288(4) 2_656 ?
Mo3 O2 2.287(4) 2_656 ?
Mo3 O10 1.919(5) . ?
Mo3 O11 1.690(5) . ?
Mo3 O12 1.707(5) . ?
Mo3 O13 1.952(5) . ?
Mo4 O2 2.262(5) 2_656 ?
Mo4 O4 2.262(4) 2_656 ?
Mo4 O13 1.929(5) . ?
Mo4 O14 1.710(5) . ?
Mo4 O15 1.706(6) . ?
Mo4 O16 1.962(4) . ?
Mo5 O4 2.292(4) 2_656 ?
Mo5 O16 1.910(5) . ?
Mo5 O17 1.703(6) . ?
Mo5 O18 1.721(5) . ?
Mo5 O19 1.998(4) . ?
Mo5 O20 2.2673(13) . ?
O1 Mo2 2.253(5) 2_656 ?
O1 Mo3 2.288(4) 2_656 ?
O2 Mo3 2.287(4) 2_656 ?
O2 Mo4 2.262(5) 2_656 ?
O3 Co1 1.869(4) 2_656 ?
O3 Mo1 2.3272(11) 2_656 ?
O4 Mo4 2.262(4) 2_656 ?
O4 Mo5 2.292(4) 2_656 ?
O19 Mo1 2.264(4) 2_656 ?
O19 Mo2 2.403(4) 2_656 ?
O20 Co1 1.885(4) 2_656 ?
O20 Mo5 2.2673(12) 2_656 ?

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
N1 C1 C2 119.0(7) . . ?
N2 C2 C1 124.2(8) . . ?
N2 C3 C4 122.1(8) . . ?
C3 C4 C5 127.4(7) . . ?
N1 C4 C3 119.0(7) . . ?
N1 C4 C5 113.6(6) . . ?
N3 C5 C4 120.0(6) . . ?
O23 C5 C4 116.9(6) . . ?
O23 C5 N3 123.1(7) . . ?
N3 C6 C7 111.9(6) . . ?
C8 C7 C6 115.1(7) . . ?
C7 C8 C8 112.2(10) . 7_567 ?
O21 Cu1 N1 97.9(2) . . ?
O22 Cu1 N1 171.2(2) . . ?
O22 Cu1 O21 90.8(3) . . ?
O22 Cu1 O23 88.8(2) . . ?
O23 Cu1 N1 82.5(2) . . ?
O23 Cu1 O21 174.7(2) . . ?
C1 N1 C4 119.2(7) . . ?
C1 N1 Cu1 129.2(5) . . ?
C4 N1 Cu1 111.6(5) . . ?
C2 N2 C3 116.5(7) . . ?
C5 N3 C6 125.4(6) . . ?
C5 O23 Cu1 114.8(5) . . ?
Co1 Co1 Mo1 68.08(3) 2_656 . ?
Co1 Co1 Mo5 68.63(3) 2_656 . ?
Mo5 Co1 Mo1 136.66(3) . . ?
O1 Co1 Co1 136.55(13) . 2_656 ?
O1 Co1 Mo1 87.23(13) . . ?
O1 Co1 Mo5 127.31(14) . . ?
O1 Co1 O2 85.06(18) . . ?
O2 Co1 Co1 138.38(13) . 2_656 ?
O2 Co1 Mo1 125.09(14) . . ?
O2 Co1 Mo5 87.42(13) . . ?
O3 Co1 Co1 42.23(14) . 2_656 ?
O3 Co1 Mo1 50.55(3) . . ?
O3 Co1 Mo5 96.31(10) . . ?
O3 Co1 O1 94.43(19) . . ?
O3 Co1 O2 175.63(15) . . ?
O3 Co1 O4 89.18(13) . . ?
O3 Co1 O19 87.73(13) . . ?
O3 Co1 O20 85.0(2) . . ?
O4 Co1 Co1 87.20(13) . 2_656 ?
O4 Co1 Mo1 40.71(12) . . ?
O4 Co1 Mo5 134.65(13) . . ?
O4 Co1 O1 96.83(19) . . ?
O4 Co1 O2 86.58(19) . . ?
O19 Co1 Co1 87.28(13) . 2_656 ?
O19 Co1 Mo1 137.42(13) . . ?
O19 Co1 Mo5 41.15(13) . . ?
O19 Co1 O1 88.21(19) . . ?
O19 Co1 O2 96.58(19) . . ?
O19 Co1 O4 174.28(19) . . ?
O20 Co1 Co1 42.75(13) . 2_656 ?
O20 Co1 Mo1 95.08(9) . . ?
O20 Co1 Mo5 49.37(4) . . ?
O20 Co1 O1 176.43(15) . . ?
O20 Co1 O2 95.80(19) . . ?
O20 Co1 O4 86.68(13) . . ?
O20 Co1 O19 88.26(13) . . ?
O3 Mo1 Co1 38.34(10) . . ?
O4 Mo1 Co1 38.45(14) . . ?
O4 Mo1 O3 75.15(19) . . ?
O4 Mo1 O19 74.39(17) . 2_656 ?
O5 Mo1 Co1 86.52(17) . . ?
O5 Mo1 O3 89.9(2) . . ?
O5 Mo1 O4 98.1(2) . . ?
O5 Mo1 O7 104.8(2) . . ?
O5 Mo1 O19 158.8(2) . 2_656 ?
O6 Mo1 Co1 133.05(18) . . ?
O6 Mo1 O3 162.8(2) . . ?
O6 Mo1 O4 94.6(2) . . ?
O6 Mo1 O5 105.4(3) . . ?
O6 Mo1 O7 99.8(2) . . ?
O6 Mo1 O19 95.1(2) . 2_656 ?
O7 Mo1 Co1 121.14(15) . . ?
O7 Mo1 O3 83.37(17) . . ?
O7 Mo1 O4 148.46(19) . . ?
O7 Mo1 O19 76.51(17) . 2_656 ?
O19 Mo1 Co1 75.26(12) 2_656 . ?
O19 Mo1 O3 69.10(16) 2_656 . ?
O1 Mo2 O19 69.62(16) 2_656 2_656 ?
O7 Mo2 O1 81.93(18) . 2_656 ?
O7 Mo2 O10 148.9(2) . . ?
O7 Mo2 O19 72.16(16) . 2_656 ?
O8 Mo2 O1 158.4(2) . 2_656 ?
O8 Mo2 O7 100.6(2) . . ?
O8 Mo2 O10 97.8(2) . . ?
O8 Mo2 O19 90.5(2) . 2_656 ?
O9 Mo2 O1 95.7(2) . 2_656 ?
O9 Mo2 O7 97.5(2) . . ?
O9 Mo2 O8 105.2(3) . . ?
O9 Mo2 O10 101.6(2) . . ?
O9 Mo2 O19 162.7(2) . 2_656 ?
O10 Mo2 O1 72.04(18) . 2_656 ?
O10 Mo2 O19 82.83(17) . 2_656 ?
O2 Mo3 O1 69.79(15) 2_656 2_656 ?
O10 Mo3 O1 71.61(18) . 2_656 ?
O10 Mo3 O2 82.87(18) . 2_656 ?
O10 Mo3 O13 147.13(19) . . ?
O11 Mo3 O1 93.1(2) . 2_656 ?
O11 Mo3 O2 159.7(2) . 2_656 ?
O11 Mo3 O10 102.6(2) . . ?
O11 Mo3 O12 106.0(2) . . ?
O11 Mo3 O13 95.5(2) . . ?
O12 Mo3 O1 160.5(2) . 2_656 ?
O12 Mo3 O2 92.1(2) . 2_656 ?
O12 Mo3 O10 99.8(2) . . ?
O12 Mo3 O13 101.2(2) . . ?
O13 Mo3 O1 80.31(18) . 2_656 ?
O13 Mo3 O2 71.44(18) . 2_656 ?
O2 Mo4 O4 71.29(16) 2_656 2_656 ?
O13 Mo4 O2 72.39(18) . 2_656 ?
O13 Mo4 O4 83.59(17) . 2_656 ?
O13 Mo4 O16 150.2(2) . . ?
O14 Mo4 O2 91.0(2) . 2_656 ?
O14 Mo4 O4 160.1(2) . 2_656 ?
O14 Mo4 O13 100.1(2) . . ?
O14 Mo4 O16 94.9(2) . . ?
O15 Mo4 O2 162.4(2) . 2_656 ?
O15 Mo4 O4 93.1(2) . 2_656 ?
O15 Mo4 O13 98.3(2) . . ?
O15 Mo4 O14 105.6(3) . . ?
O15 Mo4 O16 102.3(2) . . ?
O16 Mo4 O2 81.79(19) . 2_656 ?
O16 Mo4 O4 74.07(17) . 2_656 ?
O4 Mo5 Co1 75.69(11) 2_656 . ?
O16 Mo5 Co1 123.07(15) . . ?
O16 Mo5 O4 74.30(17) . 2_656 ?
O16 Mo5 O19 146.87(19) . . ?
O16 Mo5 O20 85.00(17) . . ?
O17 Mo5 Co1 131.91(18) . . ?
O17 Mo5 O4 97.0(2) . 2_656 ?
O17 Mo5 O16 99.0(2) . . ?
O17 Mo5 O18 105.3(3) . . ?
O17 Mo5 O19 93.5(2) . . ?
O17 Mo5 O20 164.6(2) . . ?
O18 Mo5 Co1 87.07(17) . . ?
O18 Mo5 O4 157.5(2) . 2_656 ?
O18 Mo5 O16 104.4(2) . . ?
O18 Mo5 O19 101.6(2) . . ?
O18 Mo5 O20 87.9(2) . . ?
O19 Mo5 Co1 38.47(14) . . ?
O19 Mo5 O4 73.80(17) . 2_656 ?
O19 Mo5 O20 75.76(19) . . ?
O20 Mo5 Co1 39.12(10) . . ?
O20 Mo5 O4 69.63(16) . 2_656 ?
Co1 O1 Mo2 103.03(19) . 2_656 ?
Co1 O1 Mo3 102.59(18) . 2_656 ?
Mo2 O1 Mo3 93.38(16) 2_656 2_656 ?
Co1 O2 Mo3 102.56(18) . 2_656 ?
Co1 O2 Mo4 100.59(19) . 2_656 ?
Mo4 O2 Mo3 93.55(16) 2_656 2_656 ?
Co1 O3 Co1 95.5(3) 2_656 . ?
Co1 O3 Mo1 100.64(9) . 2_656 ?
Co1 O3 Mo1 91.11(8) 2_656 2_656 ?
Co1 O3 Mo1 91.11(8) . . ?
Co1 O3 Mo1 100.64(9) 2_656 . ?
Mo1 O3 Mo1 162.5(3) . 2_656 ?
Co1 O4 Mo1 100.84(19) . . ?
Co1 O4 Mo4 101.51(19) . 2_656 ?
Co1 O4 Mo5 100.96(19) . 2_656 ?
Mo1 O4 Mo4 150.8(2) . 2_656 ?
Mo1 O4 Mo5 102.13(18) . 2_656 ?
Mo4 O4 Mo5 91.82(15) 2_656 2_656 ?
Mo1 O7 Mo2 117.6(2) . . ?
Mo3 O10 Mo2 117.8(2) . . ?
Mo4 O13 Mo3 117.3(2) . . ?
Mo5 O16 Mo4 115.3(2) . . ?
Co1 O19 Mo1 102.3(2) . 2_656 ?
Co1 O19 Mo2 99.14(18) . 2_656 ?
Co1 O19 Mo5 100.4(2) . . ?
Mo1 O19 Mo2 88.81(15) 2_656 2_656 ?
Mo5 O19 Mo1 103.22(18) . 2_656 ?
Mo5 O19 Mo2 154.2(2) . 2_656 ?
Co1 O20 Co1 94.5(3) . 2_656 ?
Co1 O20 Mo5 102.59(10) . 2_656 ?
Co1 O20 Mo5 91.50(8) 2_656 2_656 ?
Co1 O20 Mo5 91.50(8) . . ?
Co1 O20 Mo5 102.59(10) 2_656 . ?
Mo5 O20 Mo5 159.3(3) 2_656 . ?

_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 -0.475 0.002 -0.673 1746.5 737.6 H2O


_olex2_submission_special_instructions 'No special instructions were received'
