# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1586442'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H44 Co2 Cr Mo6 N14 O38'
_chemical_formula_weight         1810.17

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'
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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8960(17)
_cell_length_b                   11.1160(18)
_cell_length_c                   12.346(2)
_cell_angle_alpha                106.385(3)
_cell_angle_beta                 108.807(3)
_cell_angle_gamma                105.418(3)
_cell_volume                     1248.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3150
_cell_measurement_theta_min      2.3281
_cell_measurement_theta_max      28.6673

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.430
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5589
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9053
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6322
_reflns_number_gt                4786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+5.2637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6322
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.42938(5) -0.22106(4) -0.27997(4) 0.02085(10) Uani 1 1 d . . . . .
Mo2 Mo 0.77399(4) 0.29340(4) 0.13647(4) 0.01890(10) Uani 1 1 d . . . . .
Mo3 Mo 0.70947(4) 0.07033(4) -0.14021(4) 0.02012(10) Uani 1 1 d . . . . .
Co1 Co 1.08798(7) 0.29422(7) 0.36564(6) 0.02437(16) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.0000 0.0000 0.01309(19) Uani 1 2 d S . P . .
O1 O 0.9215(4) 0.3451(3) 0.2741(3) 0.0261(7) Uani 1 1 d . . . . .
O1W O 1.0925(6) 0.3978(6) 0.5379(4) 0.0626(15) Uani 1 1 d . . . . .
H1WA H 1.0180 0.3390 0.5295 0.075 Uiso 1 1 d R U . . .
H1WB H 1.1425 0.3936 0.6046 0.075 Uiso 1 1 d R U . . .
O2 O 0.8286(3) 0.1668(3) 0.0377(3) 0.0218(7) Uani 1 1 d . . . . .
O2W O 1.0939(4) 0.2191(4) 0.1908(3) 0.0305(8) Uani 1 1 d . . . . .
H2WA H 1.0210 0.1992 0.1255 0.037 Uiso 1 1 d R U . . .
H2WB H 1.1294 0.1609 0.1734 0.037 Uiso 1 1 d R U . . .
O3 O 0.7434(4) 0.2017(4) -0.1872(4) 0.0339(9) Uani 1 1 d . . . . .
O3W O 1.2305(4) 0.4772(4) 0.3910(4) 0.0409(10) Uani 1 1 d . . . . .
H3WA H 1.2674 0.5016 0.3456 0.049 Uiso 1 1 d R U . . .
H3WB H 1.2485 0.5489 0.4519 0.049 Uiso 1 1 d R U . . .
O4 O 0.8125(4) -0.0129(4) -0.1729(4) 0.0342(9) Uani 1 1 d . . . . .
O5 O 0.6608(3) 0.1086(3) 0.1658(3) 0.0172(6) Uani 1 1 d . . . . .
O6 O 0.8024(4) 0.4203(4) 0.0847(4) 0.0304(8) Uani 1 1 d . . . . .
O7 O 0.2813(4) -0.2821(4) -0.4172(3) 0.0349(9) Uani 1 1 d . . . . .
O8 O 0.3586(4) -0.3308(3) -0.1967(3) 0.0229(7) Uani 1 1 d . . . . .
O9 O 0.6014(3) -0.0896(3) -0.0793(3) 0.0193(7) Uani 1 1 d . . . . .
O10 O 0.5270(4) -0.0473(3) -0.2740(3) 0.0235(7) Uani 1 1 d . . . . .
O11 O 0.5278(4) -0.3093(4) -0.3122(4) 0.0344(9) Uani 1 1 d . . . . .
O12 O 0.4165(3) -0.1495(3) 0.0433(3) 0.0178(6) Uani 1 1 d . . . . .
N1 N 1.2475(5) 0.2319(4) 0.4562(4) 0.0260(9) Uani 1 1 d . . . . .
N2 N 0.9694(4) 0.0944(4) 0.3345(4) 0.0273(9) Uani 1 1 d . . . . .
N3 N 0.8307(4) 0.0011(4) 0.2723(4) 0.0264(9) Uani 1 1 d . . . . .
N4 N 0.9702(5) -0.1019(4) 0.3423(4) 0.0284(10) Uani 1 1 d . . . . .
N5 N 0.7289(5) -0.3485(4) 0.2487(4) 0.0296(10) Uani 1 1 d . . . . .
N6 N 0.5959(5) -0.4434(4) 0.1859(4) 0.0282(10) Uani 1 1 d . . . . .
H6 H 0.5707 -0.5251 0.1824 0.034 Uiso 1 1 calc R U . . .
N7 N 0.5790(4) -0.2645(4) 0.1541(4) 0.0241(9) Uani 1 1 d . . . . .
C1 C 1.3862(6) 0.3080(6) 0.5212(5) 0.0339(12) Uani 1 1 d . . . . .
H1 H 1.4198 0.3976 0.5289 0.041 Uiso 1 1 calc R U . . .
C2 C 1.4806(6) 0.2586(7) 0.5767(5) 0.0388(14) Uani 1 1 d . . . . .
H2 H 1.5760 0.3144 0.6222 0.047 Uiso 1 1 calc R U . . .
C3 C 1.4320(6) 0.1246(7) 0.5641(5) 0.0366(13) Uani 1 1 d . . . . .
H3 H 1.4943 0.0893 0.6011 0.044 Uiso 1 1 calc R U . . .
C4 C 1.2900(6) 0.0442(6) 0.4962(5) 0.0331(12) Uani 1 1 d . . . . .
H4 H 1.2549 -0.0464 0.4854 0.040 Uiso 1 1 calc R U . . .
C5 C 1.2006(5) 0.1018(5) 0.4441(5) 0.0254(10) Uani 1 1 d . . . . .
C6 C 1.0484(5) 0.0289(5) 0.3748(5) 0.0256(10) Uani 1 1 d . . . . .
C7 C 0.8371(5) -0.1141(5) 0.2796(5) 0.0240(10) Uani 1 1 d . . . . .
C8 C 0.7143(5) -0.2420(5) 0.2273(5) 0.0225(10) Uani 1 1 d . . . . .
C9 C 0.5091(6) -0.3925(5) 0.1302(5) 0.0278(11) Uani 1 1 d . . . . .
H9 H 0.4127 -0.4406 0.0813 0.033 Uiso 1 1 calc R U . . .
O4W O 1.0787(9) -0.3002(8) 0.3593(8) 0.124(3) Uani 1 1 d . . . . .
H4WA H 1.0362 -0.2468 0.3524 0.149 Uiso 1 1 d R U . . .
H4WB H 1.1021 -0.3178 0.2991 0.149 Uiso 1 1 d R U . . .
O5W O 1.0660(5) -0.6684(6) -0.0694(6) 0.0733(18) Uani 1 1 d . . . . .
H5WA H 0.9809 -0.6822 -0.0826 0.088 Uiso 1 1 d R U . . .
H5WB H 1.0922 -0.6157 -0.1031 0.088 Uiso 1 1 d R U . . .
O6W O 1.1639(7) -0.4668(5) 0.1830(5) 0.0789(19) Uani 1 1 d . . . . .
H6WA H 1.1523 -0.5236 0.1141 0.095 Uiso 1 1 d R U . . .
H6WB H 1.2150 -0.3881 0.1935 0.095 Uiso 1 1 d R U . . .
O7W O 1.2976(5) -0.7117(5) 0.0620(5) 0.0532(12) Uani 1 1 d . . . . .
H7WA H 1.3279 -0.7641 0.0913 0.064 Uiso 1 1 d R U . . .
H7WB H 1.2101 -0.7557 0.0144 0.064 Uiso 1 1 d R U . . .
H12 H 0.469(8) -0.183(7) 0.080(7) 0.06(2) Uiso 1 1 d . . . . .
H5 H 0.715(8) 0.054(7) 0.193(7) 0.06(2) Uiso 1 1 d . . . . .


_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 O11 1.698(4) . ?
Mo1 O7 1.715(4) . ?
Mo1 O10 1.909(3) . ?
Mo1 O8 1.965(3) . ?
Mo1 O5 2.251(3) 2_655 ?
Mo1 O9 2.301(3) . ?
Mo2 O6 1.703(3) . ?
Mo2 O1 1.732(4) . ?
Mo2 O8 1.910(3) 2_655 ?
Mo2 O2 1.940(3) . ?
Mo2 O12 2.248(3) 2_655 ?
Mo2 O5 2.287(3) . ?
Mo3 O4 1.706(4) . ?
Mo3 O3 1.713(3) . ?
Mo3 O10 1.917(3) . ?
Mo3 O2 1.937(3) . ?
Mo3 O12 2.280(3) 2_655 ?
Mo3 O9 2.307(3) . ?
Co1 O3W 2.072(4) . ?
Co1 O1W 2.091(5) . ?
Co1 N2 2.103(4) . ?
Co1 O2W 2.113(4) . ?
Co1 O1 2.114(4) . ?
Co1 N1 2.139(4) . ?
Cr1 O12 1.971(3) . ?
Cr1 O12 1.971(3) 2_655 ?
Cr1 O5 1.971(3) . ?
Cr1 O5 1.971(3) 2_655 ?
Cr1 O9 1.976(3) . ?
Cr1 O9 1.976(3) 2_655 ?
O5 Mo1 2.252(3) 2_655 ?
O8 Mo2 1.910(3) 2_655 ?
O12 Mo2 2.248(3) 2_655 ?
O12 Mo3 2.280(3) 2_655 ?
N1 C1 1.341(7) . ?
N1 C5 1.346(6) . ?
N2 C6 1.335(6) . ?
N2 N3 1.385(6) . ?
N3 C7 1.328(6) . ?
N4 C6 1.339(6) . ?
N4 C7 1.355(6) . ?
N5 C8 1.322(6) . ?
N5 N6 1.348(6) . ?
N6 C9 1.330(6) . ?
N7 C9 1.317(6) . ?
N7 C8 1.367(6) . ?
C1 C2 1.373(8) . ?
C2 C3 1.386(9) . ?
C3 C4 1.379(8) . ?
C4 C5 1.390(7) . ?
C5 C6 1.455(7) . ?
C7 C8 1.463(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo1 O7 105.6(2) . . ?
O11 Mo1 O10 102.62(17) . . ?
O7 Mo1 O10 100.09(16) . . ?
O11 Mo1 O8 93.46(16) . . ?
O7 Mo1 O8 100.36(17) . . ?
O10 Mo1 O8 149.42(14) . . ?
O11 Mo1 O5 157.68(16) . 2_655 ?
O7 Mo1 O5 93.40(16) . 2_655 ?
O10 Mo1 O5 85.03(13) . 2_655 ?
O8 Mo1 O5 71.29(12) . 2_655 ?
O11 Mo1 O9 91.52(16) . . ?
O7 Mo1 O9 162.51(16) . . ?
O10 Mo1 O9 72.10(12) . . ?
O8 Mo1 O9 81.74(13) . . ?
O5 Mo1 O9 70.67(11) 2_655 . ?
O6 Mo2 O1 106.55(17) . . ?
O6 Mo2 O8 97.44(16) . 2_655 ?
O1 Mo2 O8 102.04(16) . 2_655 ?
O6 Mo2 O2 101.39(16) . . ?
O1 Mo2 O2 94.03(15) . . ?
O8 Mo2 O2 150.58(14) 2_655 . ?
O6 Mo2 O12 92.73(15) . 2_655 ?
O1 Mo2 O12 158.11(14) . 2_655 ?
O8 Mo2 O12 85.22(14) 2_655 2_655 ?
O2 Mo2 O12 71.59(13) . 2_655 ?
O6 Mo2 O5 161.08(15) . . ?
O1 Mo2 O5 90.97(14) . . ?
O8 Mo2 O5 71.37(12) 2_655 . ?
O2 Mo2 O5 84.01(13) . . ?
O12 Mo2 O5 71.60(11) 2_655 . ?
O4 Mo3 O3 105.36(19) . . ?
O4 Mo3 O10 102.28(17) . . ?
O3 Mo3 O10 98.66(16) . . ?
O4 Mo3 O2 96.16(17) . . ?
O3 Mo3 O2 100.16(16) . . ?
O10 Mo3 O2 149.03(14) . . ?
O4 Mo3 O12 159.21(15) . 2_655 ?
O3 Mo3 O12 93.19(16) . 2_655 ?
O10 Mo3 O12 83.71(13) . 2_655 ?
O2 Mo3 O12 70.92(13) . 2_655 ?
O4 Mo3 O9 92.50(15) . . ?
O3 Mo3 O9 161.36(16) . . ?
O10 Mo3 O9 71.82(13) . . ?
O2 Mo3 O9 82.82(13) . . ?
O12 Mo3 O9 70.23(11) 2_655 . ?
O3W Co1 O1W 87.5(2) . . ?
O3W Co1 N2 169.81(18) . . ?
O1W Co1 N2 98.7(2) . . ?
O3W Co1 O2W 84.45(16) . . ?
O1W Co1 O2W 171.25(19) . . ?
N2 Co1 O2W 89.76(17) . . ?
O3W Co1 O1 89.02(15) . . ?
O1W Co1 O1 90.06(17) . . ?
N2 Co1 O1 99.01(15) . . ?
O2W Co1 O1 86.45(14) . . ?
O3W Co1 N1 94.28(17) . . ?
O1W Co1 N1 90.17(19) . . ?
N2 Co1 N1 77.71(16) . . ?
O2W Co1 N1 93.78(15) . . ?
O1 Co1 N1 176.70(15) . . ?
O12 Cr1 O12 180.0 . 2_655 ?
O12 Cr1 O5 95.38(13) . . ?
O12 Cr1 O5 84.62(13) 2_655 . ?
O12 Cr1 O5 84.62(13) . 2_655 ?
O12 Cr1 O5 95.38(13) 2_655 2_655 ?
O5 Cr1 O5 180.0 . 2_655 ?
O12 Cr1 O9 96.09(13) . . ?
O12 Cr1 O9 83.91(13) 2_655 . ?
O5 Cr1 O9 96.31(14) . . ?
O5 Cr1 O9 83.68(14) 2_655 . ?
O12 Cr1 O9 83.91(13) . 2_655 ?
O12 Cr1 O9 96.09(13) 2_655 2_655 ?
O5 Cr1 O9 83.69(14) . 2_655 ?
O5 Cr1 O9 96.32(14) 2_655 2_655 ?
O9 Cr1 O9 180.0 . 2_655 ?
Mo2 O1 Co1 144.6(2) . . ?
Mo3 O2 Mo2 118.11(17) . . ?
Cr1 O5 Mo1 103.77(14) . 2_655 ?
Cr1 O5 Mo2 101.20(13) . . ?
Mo1 O5 Mo2 94.35(11) 2_655 . ?
Mo2 O8 Mo1 118.44(16) 2_655 . ?
Cr1 O9 Mo1 101.86(14) . . ?
Cr1 O9 Mo3 102.36(13) . . ?
Mo1 O9 Mo3 91.96(11) . . ?
Mo1 O10 Mo3 120.03(17) . . ?
Cr1 O12 Mo2 102.58(14) . 2_655 ?
Cr1 O12 Mo3 103.50(13) . 2_655 ?
Mo2 O12 Mo3 94.51(12) 2_655 2_655 ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Co1 126.9(4) . . ?
C5 N1 Co1 115.0(3) . . ?
C6 N2 N3 107.0(4) . . ?
C6 N2 Co1 113.5(3) . . ?
N3 N2 Co1 139.1(3) . . ?
C7 N3 N2 104.8(4) . . ?
C6 N4 C7 103.4(4) . . ?
C8 N5 N6 102.5(4) . . ?
C9 N6 N5 110.3(4) . . ?
C9 N7 C8 102.5(4) . . ?
N1 C1 C2 122.5(5) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 118.5(5) . . ?
N1 C5 C4 122.6(5) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C6 N4 111.8(4) . . ?
N2 C6 C5 119.5(4) . . ?
N4 C6 C5 128.7(5) . . ?
N3 C7 N4 113.1(4) . . ?
N3 C7 C8 124.4(5) . . ?
N4 C7 C8 122.6(4) . . ?
N5 C8 N7 114.3(4) . . ?
N5 C8 C7 120.3(5) . . ?
N7 C8 C7 125.4(4) . . ?
N7 C9 N6 110.5(5) . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.152

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1586445'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H44 Mo8 N14 Ni3 O42'
_chemical_formula_weight         2072.32

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'
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8810(4)
_cell_length_b                   12.3290(5)
_cell_length_c                   12.4580(5)
_cell_angle_alpha                106.8430(10)
_cell_angle_beta                 113.5710(10)
_cell_angle_gamma                102.6890(10)
_cell_volume                     1354.63(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5091
_cell_measurement_theta_min      2.2838
_cell_measurement_theta_max      28.2960

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.540
_exptl_crystal_F_000             1006
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.922
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10123
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.967
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6702
_reflns_number_gt                5915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+1.7341P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6702
_refine_ls_number_parameters     385
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.77559(4) 1.03884(3) 0.62633(4) 0.01222(8) Uani 1 1 d . . . . .
Ni2 Ni 0.5000 0.5000 0.5000 0.01660(12) Uani 1 2 d S . P . .
Mo1 Mo 0.59547(3) 0.93469(2) 0.93610(2) 0.01096(6) Uani 1 1 d . . . . .
Mo2 Mo 0.49638(3) 1.03491(2) 0.70129(2) 0.01049(6) Uani 1 1 d . . . . .
Mo3 Mo 0.23799(3) 0.82329(2) 0.76089(2) 0.01140(6) Uani 1 1 d . . . . .
Mo4 Mo 0.70431(3) 1.24530(2) 0.99570(2) 0.01475(6) Uani 1 1 d . . . . .
O1 O 0.3328(2) 0.99864(19) 0.5698(2) 0.0159(4) Uani 1 1 d . . . . .
O2 O 0.6249(2) 1.09233(18) 0.6618(2) 0.0146(4) Uani 1 1 d . . . . .
O3 O 0.6764(2) 1.05077(18) 0.8855(2) 0.0136(4) Uani 1 1 d . . . . .
O4 O 0.8211(3) 1.3045(2) 0.9498(2) 0.0292(6) Uani 1 1 d . . . . .
O5 O 0.5196(2) 1.17457(18) 0.8263(2) 0.0156(4) Uani 1 1 d . . . . .
O6 O 0.6710(3) 1.3654(2) 1.0686(2) 0.0282(5) Uani 1 1 d . . . . .
O7 O 0.4271(2) 0.87750(18) 0.9537(2) 0.0138(4) Uani 1 1 d . . . . .
O8 O 0.6099(2) 0.8048(2) 0.8588(2) 0.0215(5) Uani 1 1 d . . . . .
O9 O 0.2290(2) 0.68310(19) 0.6710(2) 0.0202(5) Uani 1 1 d . . . . .
O10 O 0.4106(2) 0.92276(18) 0.76814(19) 0.0127(4) Uani 1 1 d . . . . .
O11 O 0.1026(2) 0.8476(2) 0.6549(2) 0.0236(5) Uani 1 1 d . . . . .
O12 O 0.8431(2) 1.23162(19) 1.1438(2) 0.0166(4) Uani 1 1 d . . . . .
O13 O 0.7302(2) 0.98860(19) 1.0965(2) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.5012(3) 0.6724(2) 0.5286(3) 0.0171(5) Uani 1 1 d . . . . .
N2 N 0.6589(3) 0.5711(2) 0.4504(3) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.5248(3) 0.8649(2) 0.6117(2) 0.0136(5) Uani 1 1 d . . . . .
N4 N 0.6298(3) 0.8647(2) 0.5761(2) 0.0129(5) Uani 1 1 d . . . . .
N5 N 0.7487(3) 0.5442(2) 0.4067(3) 0.0206(6) Uani 1 1 d . . . . .
H5 H 0.7545 0.4735 0.3828 0.025 Uiso 1 1 calc R U . . .
N6 N 0.7916(3) 0.7381(2) 0.4496(3) 0.0174(5) Uani 1 1 d . . . . .
N7 N 1.1103(3) 0.7831(2) 0.3387(2) 0.0154(5) Uani 1 1 d . . . . .
C1 C 0.4518(3) 0.7496(3) 0.5820(3) 0.0173(6) Uani 1 1 d . . . . .
H1 H 0.3751 0.7252 0.5967 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6111(3) 0.7480(3) 0.5273(3) 0.0152(6) Uani 1 1 d . . . . .
C3 C 0.6898(3) 0.6891(3) 0.4754(3) 0.0167(6) Uani 1 1 d . . . . .
C4 C 0.8276(3) 0.6444(3) 0.4061(3) 0.0172(6) Uani 1 1 d . . . . .
C5 C 0.9369(3) 0.6518(3) 0.3655(3) 0.0167(6) Uani 1 1 d . . . . .
C6 C 0.9715(4) 0.5536(3) 0.3194(4) 0.0263(8) Uani 1 1 d . . . . .
H6 H 0.9256 0.4770 0.3130 0.032 Uiso 1 1 calc R U . . .
C7 C 1.1423(4) 0.6870(3) 0.2931(4) 0.0261(7) Uani 1 1 d . . . . .
H7 H 1.2117 0.6981 0.2674 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0088(3) 0.7642(3) 0.3738(3) 0.0190(6) Uani 1 1 d . . . . .
H8 H 0.9855 0.8301 0.4054 0.023 Uiso 1 1 calc R U . . .
C9 C 1.0767(4) 0.5724(3) 0.2828(4) 0.0338(9) Uani 1 1 d . . . . .
H9 H 1.1027 0.5081 0.2517 0.041 Uiso 1 1 calc R U . . .
O1W O 0.9250(2) 0.9821(2) 0.5956(2) 0.0213(5) Uani 1 1 d . . . . .
H1WA H 1.0035 0.9885 0.6558 0.032 Uiso 1 1 d R U . . .
H1WB H 0.8912 0.9086 0.5400 0.032 Uiso 1 1 d R U . . .
O2W O 0.8834(2) 1.0553(2) 0.8134(2) 0.0236(5) Uani 1 1 d . . . . .
H2WA H 0.9668 1.1126 0.8633 0.035 Uiso 1 1 d R U . . .
H2WB H 0.8296 1.0665 0.8462 0.035 Uiso 1 1 d R U . . .
O3W O 0.3345(3) 0.4281(2) 0.3114(3) 0.0364(6) Uani 1 1 d . . . . .
H3WA H 0.3255 0.4462 0.2486 0.044 Uiso 1 1 d R U . . .
H3WB H 0.2605 0.3645 0.2832 0.044 Uiso 1 1 d R U . . .
O4W O 0.8580(4) 0.7624(3) 0.0398(3) 0.0619(10) Uani 1 1 d . . . . .
H4WA H 0.7878 0.7747 -0.0106 0.074 Uiso 1 1 d R U . . .
H4WB H 0.8622 0.6966 -0.0020 0.093 Uiso 1 1 d R U . . .
O5W O 0.2547(8) 0.4908(5) 0.1035(6) 0.145(3) Uani 1 1 d . U . . .
H5WA H 0.2432 0.5583 0.1250 0.218 Uiso 1 1 d R U . . .
H5WB H 0.3214 0.4991 0.0838 0.218 Uiso 1 1 d R U . . .
O6W O 0.7141(8) 0.7575(8) 0.1702(7) 0.172(3) Uani 1 1 d . U . . .
H6WA H 0.6505 0.7887 0.1630 0.206 Uiso 1 1 d R U . . .
H6WB H 0.7825 0.8055 0.1691 0.206 Uiso 1 1 d R U . . .
O7W O 0.5324(8) 0.5351(7) 0.1420(6) 0.196(4) Uani 1 1 d . U . . .
H7WA H 0.5982 0.6024 0.1643 0.235 Uiso 1 1 d R U . . .
H7WB H 0.5652 0.4789 0.1293 0.235 Uiso 1 1 d R U . . .
O8W O 0.8886(3) 0.8061(3) 0.8100(4) 0.0544(9) Uani 1 1 d . . . . .
H8WA H 0.8892 0.8190 0.8811 0.065 Uiso 1 1 d R U . . .
H8WB H 0.9608 0.7871 0.8156 0.065 Uiso 1 1 d 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
Ni1 O1W 2.030(2) . ?
Ni1 O2 2.050(2) . ?
Ni1 O2W 2.070(2) . ?
Ni1 N7 2.089(2) 2_776 ?
Ni1 O1 2.092(2) 2_676 ?
Ni1 N4 2.110(2) . ?
Ni2 N1 2.047(2) 2_666 ?
Ni2 N1 2.047(2) . ?
Ni2 O3W 2.063(3) . ?
Ni2 O3W 2.063(3) 2_666 ?
Ni2 N2 2.154(3) . ?
Ni2 N2 2.154(3) 2_666 ?
Mo1 O8 1.689(2) . ?
Mo1 O13 1.744(2) . ?
Mo1 O3 1.907(2) . ?
Mo1 O7 1.935(2) . ?
Mo1 O10 2.184(2) . ?
Mo1 O7 2.446(2) 2_677 ?
Mo2 O1 1.716(2) . ?
Mo2 O2 1.737(2) . ?
Mo2 O5 1.842(2) . ?
Mo2 O10 2.0492(19) . ?
Mo2 N3 2.223(2) . ?
Mo2 O3 2.262(2) . ?
Mo3 O11 1.694(2) . ?
Mo3 O9 1.723(2) . ?
Mo3 O12 1.920(2) 2_677 ?
Mo3 O10 1.956(2) . ?
Mo3 O7 2.228(2) . ?
Mo3 O13 2.329(2) 2_677 ?
Mo4 O6 1.693(2) . ?
Mo4 O4 1.700(2) . ?
Mo4 O12 1.943(2) . ?
Mo4 O5 2.006(2) . ?
Mo4 O7 2.249(2) 2_677 ?
Mo4 O3 2.273(2) . ?
O1 Ni1 2.092(2) 2_676 ?
O7 Mo4 2.249(2) 2_677 ?
O7 Mo1 2.446(2) 2_677 ?
O12 Mo3 1.920(2) 2_677 ?
O13 Mo3 2.329(2) 2_677 ?
N1 C1 1.334(4) . ?
N1 C2 1.354(4) . ?
N2 C3 1.328(4) . ?
N2 N5 1.350(3) . ?
N3 C1 1.324(4) . ?
N3 N4 1.381(3) . ?
N4 C2 1.321(4) . ?
N5 C4 1.345(4) . ?
N6 C4 1.337(4) . ?
N6 C3 1.341(4) . ?
N7 C8 1.341(4) . ?
N7 C7 1.341(4) . ?
N7 Ni1 2.089(2) 2_776 ?
C2 C3 1.458(4) . ?
C4 C5 1.462(4) . ?
C5 C6 1.381(4) . ?
C5 C8 1.385(4) . ?
C6 C9 1.391(5) . ?
C7 C9 1.379(5) . ?

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
O1W Ni1 O2 177.73(9) . . ?
O1W Ni1 O2W 88.11(9) . . ?
O2 Ni1 O2W 90.10(9) . . ?
O1W Ni1 N7 90.52(9) . 2_776 ?
O2 Ni1 N7 91.10(9) . 2_776 ?
O2W Ni1 N7 97.62(10) . 2_776 ?
O1W Ni1 O1 87.46(9) . 2_676 ?
O2 Ni1 O1 94.20(8) . 2_676 ?
O2W Ni1 O1 173.17(9) . 2_676 ?
N7 Ni1 O1 87.61(9) 2_776 2_676 ?
O1W Ni1 N4 96.92(9) . . ?
O2 Ni1 N4 81.63(9) . . ?
O2W Ni1 N4 88.31(10) . . ?
N7 Ni1 N4 170.66(10) 2_776 . ?
O1 Ni1 N4 87.08(9) 2_676 . ?
N1 Ni2 N1 180.0 2_666 . ?
N1 Ni2 O3W 88.71(11) 2_666 . ?
N1 Ni2 O3W 91.29(10) . . ?
N1 Ni2 O3W 91.29(10) 2_666 2_666 ?
N1 Ni2 O3W 88.71(11) . 2_666 ?
O3W Ni2 O3W 180.0 . 2_666 ?
N1 Ni2 N2 101.80(10) 2_666 . ?
N1 Ni2 N2 78.20(10) . . ?
O3W Ni2 N2 91.80(11) . . ?
O3W Ni2 N2 88.20(11) 2_666 . ?
N1 Ni2 N2 78.20(10) 2_666 2_666 ?
N1 Ni2 N2 101.79(10) . 2_666 ?
O3W Ni2 N2 88.20(11) . 2_666 ?
O3W Ni2 N2 91.80(11) 2_666 2_666 ?
N2 Ni2 N2 180.00(13) . 2_666 ?
O8 Mo1 O13 104.03(11) . . ?
O8 Mo1 O3 104.37(10) . . ?
O13 Mo1 O3 101.24(10) . . ?
O8 Mo1 O7 104.24(10) . . ?
O13 Mo1 O7 98.90(9) . . ?
O3 Mo1 O7 139.53(9) . . ?
O8 Mo1 O10 96.57(10) . . ?
O13 Mo1 O10 159.31(9) . . ?
O3 Mo1 O10 75.12(8) . . ?
O7 Mo1 O10 73.71(8) . . ?
O8 Mo1 O7 179.50(10) . 2_677 ?
O13 Mo1 O7 76.46(8) . 2_677 ?
O3 Mo1 O7 75.49(8) . 2_677 ?
O7 Mo1 O7 75.65(8) . 2_677 ?
O10 Mo1 O7 82.94(7) . 2_677 ?
O1 Mo2 O2 104.54(10) . . ?
O1 Mo2 O5 104.27(10) . . ?
O2 Mo2 O5 101.86(9) . . ?
O1 Mo2 O10 94.61(9) . . ?
O2 Mo2 O10 151.98(9) . . ?
O5 Mo2 O10 92.80(9) . . ?
O1 Mo2 N3 94.60(10) . . ?
O2 Mo2 N3 79.42(9) . . ?
O5 Mo2 N3 159.96(9) . . ?
O10 Mo2 N3 78.81(8) . . ?
O1 Mo2 O3 165.41(9) . . ?
O2 Mo2 O3 89.37(9) . . ?
O5 Mo2 O3 76.56(8) . . ?
O10 Mo2 O3 70.82(8) . . ?
N3 Mo2 O3 83.48(8) . . ?
O11 Mo3 O9 104.37(11) . . ?
O11 Mo3 O12 103.49(10) . 2_677 ?
O9 Mo3 O12 96.87(10) . 2_677 ?
O11 Mo3 O10 102.91(10) . . ?
O9 Mo3 O10 96.43(9) . . ?
O12 Mo3 O10 146.33(9) 2_677 . ?
O11 Mo3 O7 153.33(10) . . ?
O9 Mo3 O7 102.25(10) . . ?
O12 Mo3 O7 74.67(8) 2_677 . ?
O10 Mo3 O7 72.34(8) . . ?
O11 Mo3 O13 82.29(9) . 2_677 ?
O9 Mo3 O13 173.26(10) . 2_677 ?
O12 Mo3 O13 80.36(8) 2_677 2_677 ?
O10 Mo3 O13 82.88(8) . 2_677 ?
O7 Mo3 O13 71.13(7) . 2_677 ?
O6 Mo4 O4 105.00(13) . . ?
O6 Mo4 O12 101.46(11) . . ?
O4 Mo4 O12 98.08(11) . . ?
O6 Mo4 O5 95.68(10) . . ?
O4 Mo4 O5 98.49(11) . . ?
O12 Mo4 O5 152.13(9) . . ?
O6 Mo4 O7 91.02(10) . 2_677 ?
O4 Mo4 O7 163.32(11) . 2_677 ?
O12 Mo4 O7 73.74(8) . 2_677 ?
O5 Mo4 O7 84.22(8) . 2_677 ?
O6 Mo4 O3 161.40(10) . . ?
O4 Mo4 O3 91.66(10) . . ?
O12 Mo4 O3 83.97(8) . . ?
O5 Mo4 O3 73.31(8) . . ?
O7 Mo4 O3 73.27(7) 2_677 . ?
Mo2 O1 Ni1 145.62(12) . 2_676 ?
Mo2 O2 Ni1 135.90(11) . . ?
Mo1 O3 Mo2 107.91(9) . . ?
Mo1 O3 Mo4 113.61(9) . . ?
Mo2 O3 Mo4 91.60(7) . . ?
Mo2 O5 Mo4 115.25(10) . . ?
Mo1 O7 Mo3 104.79(9) . . ?
Mo1 O7 Mo4 151.01(11) . 2_677 ?
Mo3 O7 Mo4 92.75(7) . 2_677 ?
Mo1 O7 Mo1 104.35(8) . 2_677 ?
Mo3 O7 Mo1 95.88(7) . 2_677 ?
Mo4 O7 Mo1 96.43(7) 2_677 2_677 ?
Mo3 O10 Mo2 148.10(11) . . ?
Mo3 O10 Mo1 105.66(9) . . ?
Mo2 O10 Mo1 105.77(8) . . ?
Mo3 O12 Mo4 114.02(10) 2_677 . ?
Mo1 O13 Mo3 116.27(10) . 2_677 ?
C1 N1 C2 102.8(2) . . ?
C1 N1 Ni2 139.2(2) . . ?
C2 N1 Ni2 115.1(2) . . ?
C3 N2 N5 102.9(2) . . ?
C3 N2 Ni2 112.5(2) . . ?
N5 N2 Ni2 144.5(2) . . ?
C1 N3 N4 107.1(2) . . ?
C1 N3 Mo2 129.9(2) . . ?
N4 N3 Mo2 123.06(18) . . ?
C2 N4 N3 104.5(2) . . ?
C2 N4 Ni1 139.5(2) . . ?
N3 N4 Ni1 115.69(17) . . ?
C4 N5 N2 109.8(2) . . ?
C4 N6 C3 103.5(2) . . ?
C8 N7 C7 117.4(3) . . ?
C8 N7 Ni1 119.3(2) . 2_776 ?
C7 N7 Ni1 123.1(2) . 2_776 ?
N3 C1 N1 112.2(3) . . ?
N4 C2 N1 113.4(3) . . ?
N4 C2 C3 130.9(3) . . ?
N1 C2 C3 115.8(3) . . ?
N2 C3 N6 114.5(3) . . ?
N2 C3 C2 116.8(3) . . ?
N6 C3 C2 128.7(3) . . ?
N6 C4 N5 109.3(3) . . ?
N6 C4 C5 124.6(3) . . ?
N5 C4 C5 126.0(3) . . ?
C6 C5 C8 118.7(3) . . ?
C6 C5 C4 123.8(3) . . ?
C8 C5 C4 117.6(3) . . ?
C5 C6 C9 118.2(3) . . ?
N7 C7 C9 122.8(3) . . ?
N7 C8 C5 123.5(3) . . ?
C7 C9 C6 119.5(3) . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.120

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1586444'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H44 Co3 Mo8 N14 O42'
_chemical_formula_weight         2072.98

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'
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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9150(4)
_cell_length_b                   12.4010(5)
_cell_length_c                   12.5140(5)
_cell_angle_alpha                107.4950(10)
_cell_angle_beta                 113.3740(10)
_cell_angle_gamma                102.0980(10)
_cell_volume                     1374.33(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1427
_cell_measurement_theta_min      2.2806
_cell_measurement_theta_max      24.8704

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_F_000             1003
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.758
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7755
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4967
_reflns_number_gt                3550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+1.0639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4967
_refine_ls_number_parameters     385
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.77685(11) 1.04146(10) 0.62774(10) 0.0171(2) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.5000 0.5000 0.0224(4) Uani 1 2 d S . P . .
Mo1 Mo 0.59533(7) 0.93550(6) 0.93468(6) 0.01387(17) Uani 1 1 d . . . . .
Mo2 Mo 0.49558(7) 1.03619(6) 0.70281(6) 0.01400(17) Uani 1 1 d . . . . .
Mo3 Mo 0.24050(7) 0.82378(6) 0.76174(6) 0.01456(17) Uani 1 1 d . . . . .
Mo4 Mo 0.70042(8) 1.24532(6) 0.99709(6) 0.01801(18) Uani 1 1 d . . . . .
O1 O 0.3320(6) 1.0002(5) 0.5725(5) 0.0202(12) Uani 1 1 d . . . . .
O2 O 0.6230(5) 1.0944(5) 0.6640(5) 0.0167(12) Uani 1 1 d . . . . .
O3 O 0.6750(5) 1.0519(5) 0.8862(5) 0.0154(12) Uani 1 1 d . . . . .
O4 O 0.8149(6) 1.3049(6) 0.9507(5) 0.0323(15) Uani 1 1 d . . . . .
O5 O 0.5165(5) 1.1740(5) 0.8289(5) 0.0185(12) Uani 1 1 d . . . . .
O6 O 0.6676(6) 1.3651(5) 1.0718(5) 0.0305(15) Uani 1 1 d . . . . .
O7 O 0.4296(5) 0.8781(5) 0.9532(5) 0.0158(11) Uani 1 1 d . . . . .
O8 O 0.6108(6) 0.8061(5) 0.8566(5) 0.0252(14) Uani 1 1 d . . . . .
O9 O 0.2337(6) 0.6850(5) 0.6720(5) 0.0261(13) Uani 1 1 d . . . . .
O10 O 0.4107(5) 0.9238(5) 0.7682(5) 0.0161(12) Uani 1 1 d . . . . .
O11 O 0.1049(6) 0.8476(5) 0.6581(5) 0.0236(13) Uani 1 1 d . . . . .
O12 O 0.8388(5) 1.2304(5) 1.1430(5) 0.0207(12) Uani 1 1 d . . . . .
O13 O 0.7282(5) 0.9886(5) 1.0926(5) 0.0179(12) Uani 1 1 d . . . . .
N1 N 0.5004(7) 0.6741(6) 0.5256(7) 0.0216(16) Uani 1 1 d . . . . .
N2 N 0.6597(7) 0.5722(6) 0.4491(7) 0.0238(16) Uani 1 1 d . . . . .
N3 N 0.5235(7) 0.8664(6) 0.6106(6) 0.0154(14) Uani 1 1 d . . . . .
N4 N 0.6291(7) 0.8656(6) 0.5764(6) 0.0160(14) Uani 1 1 d . . . . .
N5 N 0.7522(7) 0.5466(6) 0.4076(7) 0.0262(17) Uani 1 1 d . . . . .
H5 H 0.7587 0.4764 0.3836 0.031 Uiso 1 1 calc R U . . .
N6 N 0.7956(7) 0.7398(6) 0.4538(6) 0.0212(15) Uani 1 1 d . . . . .
N7 N 1.1110(7) 0.7790(6) 0.3405(6) 0.0208(15) Uani 1 1 d . . . . .
C1 C 0.4504(8) 0.7513(7) 0.5781(7) 0.0194(18) Uani 1 1 d . . . . .
H1 H 0.3725 0.7271 0.5906 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6114(8) 0.7503(7) 0.5261(7) 0.0183(18) Uani 1 1 d . . . . .
C3 C 0.6916(9) 0.6906(7) 0.4764(8) 0.0202(18) Uani 1 1 d . . . . .
C4 C 0.8316(9) 0.6454(8) 0.4094(8) 0.0219(19) Uani 1 1 d . . . . .
C5 C 0.9393(8) 0.6510(7) 0.3678(8) 0.0192(18) Uani 1 1 d . . . . .
C6 C 0.9723(9) 0.5515(8) 0.3190(9) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.9267 0.4756 0.3125 0.036 Uiso 1 1 calc R U . . .
C7 C 1.1382(9) 0.6806(8) 0.2905(9) 0.029(2) Uani 1 1 d . . . . .
H7 H 1.2040 0.6897 0.2611 0.034 Uiso 1 1 calc R U . . .
C8 C 1.0120(8) 0.7614(7) 0.3764(7) 0.0206(18) Uani 1 1 d . . . . .
H8 H 0.9901 0.8280 0.4095 0.025 Uiso 1 1 calc R U . . .
C9 C 1.0743(10) 0.5680(8) 0.2806(10) 0.037(2) Uani 1 1 d . . . . .
H9 H 1.0993 0.5034 0.2482 0.044 Uiso 1 1 calc R U . . .
O1W O 0.9291(6) 0.9845(5) 0.5985(6) 0.0283(14) Uani 1 1 d . . . . .
H1WA H 1.0071 0.9909 0.6584 0.034 Uiso 1 1 d R U . . .
H1WB H 0.8954 0.9111 0.5430 0.034 Uiso 1 1 d R U . . .
O2W O 0.8836(6) 1.0581(5) 0.8165(5) 0.0277(14) Uani 1 1 d . . . . .
H2WA H 0.9663 1.1149 0.8660 0.033 Uiso 1 1 d R U . . .
H2WB H 0.8299 1.0694 0.8494 0.033 Uiso 1 1 d R U . . .
O3W O 0.3339(6) 0.4260(6) 0.3118(6) 0.0402(17) Uani 1 1 d . . . . .
H3WA H 0.3250 0.4440 0.2495 0.048 Uiso 1 1 d R U . . .
H3WB H 0.2607 0.3630 0.2839 0.048 Uiso 1 1 d R U . . .
O4W O 0.8553(8) 0.7611(7) 0.0371(7) 0.073(3) Uani 1 1 d . . . . .
H4WA H 0.7855 0.7733 -0.0130 0.087 Uiso 1 1 d R U . . .
H4WB H 0.8595 0.6952 -0.0048 0.109 Uiso 1 1 d R U . . .
O5W O 0.2734(15) 0.4964(11) 0.1108(11) 0.154(5) Uani 1 1 d . U . . .
H5WA H 0.2619 0.5638 0.1322 0.185 Uiso 1 1 d R U . . .
H5WB H 0.3399 0.5045 0.0911 0.185 Uiso 1 1 d R U . . .
O6W O 0.7475(13) 0.7953(14) 0.1974(12) 0.163(5) Uani 1 1 d . U . . .
H6WA H 0.6839 0.8264 0.1902 0.195 Uiso 1 1 d R U . . .
H6WB H 0.8151 0.8427 0.1962 0.195 Uiso 1 1 d R U . . .
O7W O 0.5489(14) 0.5507(14) 0.1398(11) 0.189(7) Uani 1 1 d . U . . .
H7WA H 0.6139 0.6172 0.1619 0.226 Uiso 1 1 d R U . . .
H7WB H 0.5816 0.4945 0.1271 0.226 Uiso 1 1 d R U . . .
O8W O 0.8911(7) 0.8056(7) 0.8065(7) 0.062(2) Uani 1 1 d . . . . .
H8WA H 0.8917 0.8185 0.8774 0.074 Uiso 1 1 d R U . . .
H8WB H 0.9632 0.7867 0.8121 0.074 Uiso 1 1 d 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
Co1 O1W 2.053(5) . ?
Co1 O2 2.085(5) . ?
Co1 O2W 2.099(5) . ?
Co1 N7 2.134(7) 2_776 ?
Co1 O1 2.135(5) 2_676 ?
Co1 N4 2.152(7) . ?
Co2 O3W 2.071(6) 2_666 ?
Co2 O3W 2.071(6) . ?
Co2 N1 2.084(6) 2_666 ?
Co2 N1 2.084(6) . ?
Co2 N2 2.194(6) 2_666 ?
Co2 N2 2.194(6) . ?
Mo1 O8 1.691(5) . ?
Mo1 O13 1.728(5) . ?
Mo1 O3 1.905(5) . ?
Mo1 O7 1.929(5) . ?
Mo1 O10 2.187(5) . ?
Mo1 O7 2.451(5) 2_677 ?
Mo2 O1 1.722(5) . ?
Mo2 O2 1.737(5) . ?
Mo2 O5 1.841(5) . ?
Mo2 O10 2.054(5) . ?
Mo2 N3 2.224(6) . ?
Mo2 O3 2.268(5) . ?
Mo3 O11 1.688(5) . ?
Mo3 O9 1.717(6) . ?
Mo3 O12 1.917(5) 2_677 ?
Mo3 O10 1.963(5) . ?
Mo3 O7 2.231(5) . ?
Mo3 O13 2.339(5) 2_677 ?
Mo4 O6 1.692(5) . ?
Mo4 O4 1.701(6) . ?
Mo4 O12 1.945(5) . ?
Mo4 O5 2.006(5) . ?
Mo4 O7 2.260(5) 2_677 ?
Mo4 O3 2.273(5) . ?
O1 Co1 2.135(5) 2_676 ?
O7 Mo4 2.260(5) 2_677 ?
O7 Mo1 2.451(5) 2_677 ?
O12 Mo3 1.917(5) 2_677 ?
O13 Mo3 2.339(5) 2_677 ?
N1 C1 1.331(9) . ?
N1 C2 1.368(10) . ?
N2 C3 1.336(10) . ?
N2 N5 1.357(8) . ?
N3 C1 1.324(10) . ?
N3 N4 1.380(8) . ?
N4 C2 1.313(10) . ?
N5 C4 1.332(10) . ?
N6 C3 1.345(10) . ?
N6 C4 1.345(10) . ?
N7 C8 1.328(9) . ?
N7 C7 1.344(10) . ?
N7 Co1 2.134(7) 2_776 ?
C2 C3 1.459(10) . ?
C4 C5 1.460(10) . ?
C5 C8 1.381(11) . ?
C5 C6 1.390(11) . ?
C6 C9 1.379(11) . ?
C7 C9 1.368(12) . ?

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
O1W Co1 O2 176.8(2) . . ?
O1W Co1 O2W 87.8(2) . . ?
O2 Co1 O2W 89.6(2) . . ?
O1W Co1 N7 90.4(2) . 2_776 ?
O2 Co1 N7 91.7(2) . 2_776 ?
O2W Co1 N7 99.1(2) . 2_776 ?
O1W Co1 O1 87.4(2) . 2_676 ?
O2 Co1 O1 95.03(19) . 2_676 ?
O2W Co1 O1 172.2(2) . 2_676 ?
N7 Co1 O1 87.1(2) 2_776 2_676 ?
O1W Co1 N4 97.4(2) . . ?
O2 Co1 N4 80.7(2) . . ?
O2W Co1 N4 88.1(2) . . ?
N7 Co1 N4 169.6(2) 2_776 . ?
O1 Co1 N4 86.4(2) 2_676 . ?
O3W Co2 O3W 180.0 2_666 . ?
O3W Co2 N1 91.0(3) 2_666 2_666 ?
O3W Co2 N1 89.0(3) . 2_666 ?
O3W Co2 N1 89.0(3) 2_666 . ?
O3W Co2 N1 91.0(3) . . ?
N1 Co2 N1 180.0 2_666 . ?
O3W Co2 N2 92.3(3) 2_666 2_666 ?
O3W Co2 N2 87.7(3) . 2_666 ?
N1 Co2 N2 76.7(2) 2_666 2_666 ?
N1 Co2 N2 103.3(2) . 2_666 ?
O3W Co2 N2 87.7(3) 2_666 . ?
O3W Co2 N2 92.3(3) . . ?
N1 Co2 N2 103.3(2) 2_666 . ?
N1 Co2 N2 76.7(2) . . ?
N2 Co2 N2 180.0(3) 2_666 . ?
O8 Mo1 O13 103.9(2) . . ?
O8 Mo1 O3 104.9(2) . . ?
O13 Mo1 O3 100.8(2) . . ?
O8 Mo1 O7 103.9(3) . . ?
O13 Mo1 O7 98.7(2) . . ?
O3 Mo1 O7 139.9(2) . . ?
O8 Mo1 O10 96.7(2) . . ?
O13 Mo1 O10 159.3(2) . . ?
O3 Mo1 O10 75.41(19) . . ?
O7 Mo1 O10 73.98(19) . . ?
O8 Mo1 O7 179.4(2) . 2_677 ?
O13 Mo1 O7 76.4(2) . 2_677 ?
O3 Mo1 O7 75.44(19) . 2_677 ?
O7 Mo1 O7 75.6(2) . 2_677 ?
O10 Mo1 O7 82.89(18) . 2_677 ?
O1 Mo2 O2 104.9(2) . . ?
O1 Mo2 O5 104.0(2) . . ?
O2 Mo2 O5 102.0(2) . . ?
O1 Mo2 O10 94.2(2) . . ?
O2 Mo2 O10 152.2(2) . . ?
O5 Mo2 O10 92.4(2) . . ?
O1 Mo2 N3 94.3(2) . . ?
O2 Mo2 N3 80.0(2) . . ?
O5 Mo2 N3 160.2(2) . . ?
O10 Mo2 N3 78.6(2) . . ?
O1 Mo2 O3 165.1(2) . . ?
O2 Mo2 O3 89.4(2) . . ?
O5 Mo2 O3 76.3(2) . . ?
O10 Mo2 O3 70.90(19) . . ?
N3 Mo2 O3 84.0(2) . . ?
O11 Mo3 O9 104.8(3) . . ?
O11 Mo3 O12 103.1(2) . 2_677 ?
O9 Mo3 O12 97.0(2) . 2_677 ?
O11 Mo3 O10 102.9(2) . . ?
O9 Mo3 O10 96.5(2) . . ?
O12 Mo3 O10 146.5(2) 2_677 . ?
O11 Mo3 O7 153.3(2) . . ?
O9 Mo3 O7 101.9(2) . . ?
O12 Mo3 O7 74.9(2) 2_677 . ?
O10 Mo3 O7 72.38(19) . . ?
O11 Mo3 O13 82.6(2) . 2_677 ?
O9 Mo3 O13 172.5(2) . 2_677 ?
O12 Mo3 O13 80.0(2) 2_677 2_677 ?
O10 Mo3 O13 82.70(19) . 2_677 ?
O7 Mo3 O13 70.75(18) . 2_677 ?
O6 Mo4 O4 104.5(3) . . ?
O6 Mo4 O12 101.5(2) . . ?
O4 Mo4 O12 98.5(3) . . ?
O6 Mo4 O5 96.3(2) . . ?
O4 Mo4 O5 98.5(2) . . ?
O12 Mo4 O5 151.4(2) . . ?
O6 Mo4 O7 91.3(2) . 2_677 ?
O4 Mo4 O7 163.6(2) . 2_677 ?
O12 Mo4 O7 73.7(2) . 2_677 ?
O5 Mo4 O7 83.8(2) . 2_677 ?
O6 Mo4 O3 161.8(2) . . ?
O4 Mo4 O3 91.9(2) . . ?
O12 Mo4 O3 83.4(2) . . ?
O5 Mo4 O3 73.23(19) . . ?
O7 Mo4 O3 73.09(18) 2_677 . ?
Mo2 O1 Co1 144.7(3) . 2_676 ?
Mo2 O2 Co1 135.8(3) . . ?
Mo1 O3 Mo2 107.7(2) . . ?
Mo1 O3 Mo4 114.1(2) . . ?
Mo2 O3 Mo4 91.50(17) . . ?
Mo2 O5 Mo4 115.4(2) . . ?
Mo1 O7 Mo3 104.8(2) . . ?
Mo1 O7 Mo4 151.3(3) . 2_677 ?
Mo3 O7 Mo4 92.36(19) . 2_677 ?
Mo1 O7 Mo1 104.4(2) . 2_677 ?
Mo3 O7 Mo1 95.82(18) . 2_677 ?
Mo4 O7 Mo1 96.28(17) 2_677 2_677 ?
Mo3 O10 Mo2 148.7(3) . . ?
Mo3 O10 Mo1 105.3(2) . . ?
Mo2 O10 Mo1 105.5(2) . . ?
Mo3 O12 Mo4 114.1(3) 2_677 . ?
Mo1 O13 Mo3 116.7(2) . 2_677 ?
C1 N1 C2 102.3(6) . . ?
C1 N1 Co2 138.3(5) . . ?
C2 N1 Co2 116.0(5) . . ?
C3 N2 N5 102.2(6) . . ?
C3 N2 Co2 113.0(5) . . ?
N5 N2 Co2 144.6(5) . . ?
C1 N3 N4 106.6(6) . . ?
C1 N3 Mo2 130.2(5) . . ?
N4 N3 Mo2 123.2(5) . . ?
C2 N4 N3 105.2(6) . . ?
C2 N4 Co1 138.7(5) . . ?
N3 N4 Co1 115.9(4) . . ?
C4 N5 N2 110.6(6) . . ?
C3 N6 C4 103.2(7) . . ?
C8 N7 C7 116.5(7) . . ?
C8 N7 Co1 119.4(5) . 2_776 ?
C7 N7 Co1 124.0(5) . 2_776 ?
N3 C1 N1 112.8(7) . . ?
N4 C2 N1 113.1(6) . . ?
N4 C2 C3 131.8(7) . . ?
N1 C2 C3 115.1(7) . . ?
N2 C3 N6 114.6(7) . . ?
N2 C3 C2 117.2(7) . . ?
N6 C3 C2 128.1(7) . . ?
N5 C4 N6 109.4(7) . . ?
N5 C4 C5 125.8(7) . . ?
N6 C4 C5 124.8(7) . . ?
C8 C5 C6 118.0(7) . . ?
C8 C5 C4 118.1(7) . . ?
C6 C5 C4 123.9(7) . . ?
C9 C6 C5 118.4(8) . . ?
N7 C7 C9 123.6(8) . . ?
N7 C8 C5 124.4(7) . . ?
C7 C9 C6 119.2(8) . . ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.186

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1586446'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Mo8 N14 Ni3 O40'
_chemical_formula_weight         2036.29

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'
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5650(7)
_cell_length_b                   11.4200(8)
_cell_length_c                   12.1260(8)
_cell_angle_alpha                94.4490(10)
_cell_angle_beta                 114.0790(10)
_cell_angle_gamma                95.0830(10)
_cell_volume                     1320.03(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4898
_cell_measurement_theta_min      2.6037
_cell_measurement_theta_max      25.0948

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_F_000             986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.994
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7580
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.854
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_full        25.094
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4668
_reflns_number_gt                4265
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+2.7800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4668
_refine_ls_number_parameters     407
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.00461(3) -0.03663(2) 0.81094(2) 0.01243(7) Uani 1 1 d . . . . .
Ni1 Ni 0.28440(4) 0.06250(4) 1.09190(4) 0.01615(10) Uani 1 1 d . . . . .
N1 N 0.1719(3) 0.1909(2) 1.0039(2) 0.0170(6) Uani 1 1 d . . . . .
N2 N 0.0550(3) 0.1505(2) 0.8973(2) 0.0161(6) Uani 1 1 d . . . . .
N3 N 0.0396(3) 0.3359(3) 0.9502(3) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.1950(3) 0.4940(3) 1.1355(3) 0.0326(8) Uani 1 1 d . . . . .
N5 N 0.2925(4) 0.5684(3) 1.2289(3) 0.0347(8) Uani 1 1 d . . . . .
N6 N 0.3760(3) 0.3954(3) 1.2193(3) 0.0281(7) Uani 1 1 d . . . . .
N7 N 0.7676(4) 0.6629(4) 1.5715(4) 0.0546(12) Uani 1 1 d . . . . .
O1 O -0.1555(2) -0.0556(2) 0.8162(2) 0.0202(5) Uani 1 1 d . . . . .
O1W O 0.4318(3) 0.1720(2) 1.2302(2) 0.0339(7) Uani 1 1 d . . . . .
H1WA H 0.5161 0.1619 1.2720 0.051 Uiso 1 1 d R U . . .
H1WB H 0.4351 0.2470 1.2343 0.051 Uiso 1 1 d R U . . .
O2 O -0.0624(2) 0.05290(19) 0.66403(19) 0.0157(5) Uani 1 1 d . . . . .
O2W O 0.3821(3) -0.0684(3) 1.1848(3) 0.0400(7) Uani 1 1 d . . . . .
H2WA H 0.3915 -0.0656 1.2581 0.060 Uiso 1 1 d R U . . .
H2WB H 0.3804 -0.1392 1.1564 0.060 Uiso 1 1 d R U . . .
O3 O 0.1784(2) -0.0017(2) 0.75378(19) 0.0167(5) Uani 1 1 d . . . . .
O3W O 0.3915(3) 0.0647(2) 0.9819(2) 0.0261(6) Uani 1 1 d . . . . .
H3WA H 0.3317 0.0444 0.9089 0.039 Uiso 1 1 d R U . . .
H3WB H 0.4375 0.1202 0.9653 0.039 Uiso 1 1 d R U . . .
O4 O 0.1664(3) 0.2336(2) 0.6956(2) 0.0286(6) Uani 1 1 d . . . . .
O4WA O 0.4634(12) -0.2499(8) 1.0657(8) 0.090(3) Uani 0.5 1 d . U P A 2
H4WC H 0.5027 -0.2978 1.1154 0.134 Uiso 0.5 1 d R U P A 2
H4WD H 0.3914 -0.2869 1.0065 0.134 Uiso 0.5 1 d R U P A 2
O4W O 0.3302(10) -0.2746(6) 1.0752(7) 0.075(3) Uani 0.5 1 d . . P B 1
H4WA H 0.3859 -0.3054 1.0507 0.113 Uiso 0.5 1 d R U P B 1
H4WB H 0.3354 -0.3098 1.1359 0.113 Uiso 0.5 1 d R U P B 1
O5 O 0.2380(2) 0.0738(2) 0.5612(2) 0.0214(5) Uani 1 1 d . . . . .
O5W O 0.1593(10) 0.4727(8) 0.7376(8) 0.078(2) Uani 0.5 1 d . U P C 1
H5WA H 0.2312 0.4382 0.7506 0.117 Uiso 0.5 1 d R U P C 1
H5WB H 0.0908 0.4219 0.7285 0.117 Uiso 0.5 1 d R U P C 1
O5WA O 0.0473(11) 0.4530(9) 0.6865(9) 0.093(3) Uani 0.5 1 d . U P D 2
H5WC H 0.0404 0.5174 0.7226 0.140 Uiso 0.5 1 d R U P D 2
H5WD H 0.0825 0.4684 0.6367 0.140 Uiso 0.5 1 d R U P D 2
O6W O 0.0858(4) 0.5849(3) 0.8946(3) 0.0570(9) Uani 1 1 d . . . . .
H6WA H 0.1565 0.6374 0.9307 0.085 Uiso 1 1 d R U . . .
H6WB H 0.1194 0.5527 0.8487 0.085 Uiso 1 1 d R U . . .
O6 O -0.0039(2) -0.1806(2) 0.7218(2) 0.0179(5) Uani 1 1 d . . . . .
O7 O 0.2783(3) -0.2209(3) 0.8287(2) 0.0348(7) Uani 1 1 d . . . . .
O7WA O 0.3822(16) 0.4488(11) 0.8799(12) 0.145(5) Uani 0.5 1 d . U P E 2
H7WA H 0.3679 0.5083 0.9179 0.217 Uiso 0.5 1 d R U P E 2
H7WB H 0.4536 0.4248 0.9326 0.217 Uiso 0.5 1 d R U P E 2
O7W O 0.4550(16) 0.3211(13) 0.9704(15) 0.159(5) Uani 0.5 1 d . U P F 1
H7WC H 0.4790 0.3902 1.0097 0.239 Uiso 0.5 1 d R U P F 1
H7WD H 0.3761 0.3245 0.9124 0.239 Uiso 0.5 1 d R U P F 1
O8 O 0.1273(2) -0.05316(19) 0.9548(2) 0.0177(5) Uani 1 1 d . . . . .
O9 O 0.0445(2) -0.10703(19) 0.52371(19) 0.0152(5) Uani 1 1 d . . . . .
O10 O 0.1004(3) -0.3325(2) 0.6067(3) 0.0342(7) Uani 1 1 d . . . . .
O11 O 0.1793(3) -0.2574(3) 0.4015(2) 0.0404(7) Uani 1 1 d . . . . .
O12 O 0.3532(3) -0.0625(3) 0.4266(3) 0.0433(8) Uani 1 1 d . . . . .
O13 O 0.3007(2) -0.1411(2) 0.6301(2) 0.0232(5) Uani 1 1 d . . . . .
C1 C -0.0204(4) 0.2397(3) 0.8703(3) 0.0223(8) Uani 1 1 d . . . . .
H1 H -0.1056 0.2352 0.8030 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1591(4) 0.3020(3) 1.0311(3) 0.0206(7) Uani 1 1 d . . . . .
C3 C 0.2479(4) 0.3928(3) 1.1313(3) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.3993(4) 0.5067(3) 1.2779(3) 0.0297(9) Uani 1 1 d . . . . .
C5 C 0.5283(4) 0.5591(3) 1.3814(4) 0.0319(9) Uani 1 1 d . . . . .
C6 C 0.5368(5) 0.6730(4) 1.4378(4) 0.0374(10) Uani 1 1 d . . . . .
H6 H 0.4602 0.7147 1.4108 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6585(5) 0.7224(4) 1.5326(4) 0.0437(12) Uani 1 1 d . . . . .
H7A H 0.6651 0.7982 1.5702 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7630(5) 0.5536(6) 1.5226(5) 0.0663(17) Uani 1 1 d . . . . .
H8 H 0.8410 0.5139 1.5535 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6434(5) 0.4988(4) 1.4264(5) 0.0513(13) Uani 1 1 d . . . . .
H9 H 0.6398 0.4222 1.3921 0.062 Uiso 1 1 calc R U . . .
Mo2 Mo 0.16523(3) -0.19586(3) 0.68851(3) 0.01793(8) Uani 1 1 d . . . . .
Ni2 Ni 0.0000 0.5000 1.0000 0.02515(16) Uani 1 2 d S . P . .
Mo3 Mo 0.11746(3) 0.09387(2) 0.62297(2) 0.01407(7) Uani 1 1 d . . . . .
Mo4 Mo 0.21970(3) -0.11251(3) 0.46102(3) 0.02026(8) Uani 1 1 d . . . . .
H7 H 0.848(7) 0.704(6) 1.624(6) 0.08(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.714(2) . ?
Mo1 O8 1.735(2) . ?
Mo1 O6 1.870(2) . ?
Mo1 O2 2.025(2) . ?
Mo1 N2 2.224(3) . ?
Mo1 O3 2.227(2) . ?
Ni1 O1W 2.000(3) . ?
Ni1 O2W 2.039(3) . ?
Ni1 N1 2.054(3) . ?
Ni1 O8 2.069(2) . ?
Ni1 O3W 2.072(2) . ?
Ni1 O1 2.082(2) 2_557 ?
N1 C2 1.318(4) . ?
N1 N2 1.383(4) . ?
N2 C1 1.327(4) . ?
N3 C1 1.326(4) . ?
N3 C2 1.358(4) . ?
N3 Ni2 2.055(3) . ?
N4 C3 1.335(5) . ?
N4 N5 1.345(4) . ?
N4 Ni2 2.057(3) . ?
N5 C4 1.335(5) . ?
N6 C3 1.334(5) . ?
N6 C4 1.358(5) . ?
N7 C7 1.325(7) . ?
N7 C8 1.328(7) . ?
O1 Ni1 2.082(2) 2_557 ?
O2 Mo4 1.957(2) 2_556 ?
O2 Mo3 2.175(2) . ?
O3 Mo3 1.919(2) . ?
O3 Mo2 2.268(2) . ?
O4 Mo3 1.689(2) . ?
O5 Mo3 1.743(2) . ?
O5 Mo4 2.319(2) . ?
O6W Ni2 2.092(3) . ?
O6 Mo2 2.005(2) . ?
O7 Mo2 1.697(3) . ?
O9 Mo3 1.928(2) 2_556 ?
O9 Mo2 2.261(2) . ?
O9 Mo4 2.274(2) . ?
O9 Mo3 2.410(2) . ?
O10 Mo2 1.705(3) . ?
O11 Mo4 1.696(3) . ?
O12 Mo4 1.693(3) . ?
O13 Mo2 1.918(2) . ?
O13 Mo4 1.940(2) . ?
C2 C3 1.460(5) . ?
C4 C5 1.460(5) . ?
C5 C9 1.384(6) . ?
C5 C6 1.400(6) . ?
C6 C7 1.363(6) . ?
C8 C9 1.376(6) . ?
Ni2 N3 2.055(3) 2_567 ?
Ni2 N4 2.057(3) 2_567 ?
Ni2 O6W 2.092(3) 2_567 ?
Mo3 O9 1.928(2) 2_556 ?
Mo4 O2 1.957(2) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O8 106.48(11) . . ?
O1 Mo1 O6 100.11(11) . . ?
O8 Mo1 O6 101.77(10) . . ?
O1 Mo1 O2 94.02(10) . . ?
O8 Mo1 O2 150.79(10) . . ?
O6 Mo1 O2 94.64(9) . . ?
O1 Mo1 N2 93.74(11) . . ?
O8 Mo1 N2 80.00(10) . . ?
O6 Mo1 N2 164.81(10) . . ?
O2 Mo1 N2 78.07(9) . . ?
O1 Mo1 O3 164.61(10) . . ?
O8 Mo1 O3 88.87(10) . . ?
O6 Mo1 O3 77.14(9) . . ?
O2 Mo1 O3 71.31(8) . . ?
N2 Mo1 O3 87.85(9) . . ?
O1W Ni1 O2W 84.63(12) . . ?
O1W Ni1 N1 96.61(11) . . ?
O2W Ni1 N1 174.69(12) . . ?
O1W Ni1 O8 177.04(11) . . ?
O2W Ni1 O8 94.41(11) . . ?
N1 Ni1 O8 84.09(10) . . ?
O1W Ni1 O3W 95.18(11) . . ?
O2W Ni1 O3W 94.63(11) . . ?
N1 Ni1 O3W 90.41(10) . . ?
O8 Ni1 O3W 87.69(10) . . ?
O1W Ni1 O1 90.85(11) . 2_557 ?
O2W Ni1 O1 88.79(11) . 2_557 ?
N1 Ni1 O1 86.03(10) . 2_557 ?
O8 Ni1 O1 86.33(9) . 2_557 ?
O3W Ni1 O1 173.32(10) . 2_557 ?
C2 N1 N2 105.2(3) . . ?
C2 N1 Ni1 137.2(2) . . ?
N2 N1 Ni1 115.6(2) . . ?
C1 N2 N1 106.5(3) . . ?
C1 N2 Mo1 130.0(2) . . ?
N1 N2 Mo1 123.13(19) . . ?
C1 N3 C2 103.4(3) . . ?
C1 N3 Ni2 141.5(2) . . ?
C2 N3 Ni2 114.4(2) . . ?
C3 N4 N5 107.3(3) . . ?
C3 N4 Ni2 115.4(2) . . ?
N5 N4 Ni2 137.3(2) . . ?
C4 N5 N4 105.1(3) . . ?
C3 N6 C4 101.8(3) . . ?
C7 N7 C8 122.2(4) . . ?
Mo1 O1 Ni1 152.92(14) . 2_557 ?
Mo4 O2 Mo1 147.33(12) 2_556 . ?
Mo4 O2 Mo3 106.53(10) 2_556 . ?
Mo1 O2 Mo3 106.06(9) . . ?
Mo3 O3 Mo1 107.88(10) . . ?
Mo3 O3 Mo2 112.87(10) . . ?
Mo1 O3 Mo2 92.65(8) . . ?
Mo3 O5 Mo4 116.66(12) . . ?
Mo1 O6 Mo2 114.04(11) . . ?
Mo1 O8 Ni1 133.33(12) . . ?
Mo3 O9 Mo2 153.53(12) 2_556 . ?
Mo3 O9 Mo4 103.80(9) 2_556 . ?
Mo2 O9 Mo4 90.94(8) . . ?
Mo3 O9 Mo3 103.38(9) 2_556 . ?
Mo2 O9 Mo3 96.79(8) . . ?
Mo4 O9 Mo3 95.57(8) . . ?
Mo2 O13 Mo4 113.86(12) . . ?
N3 C1 N2 112.3(3) . . ?
N1 C2 N3 112.5(3) . . ?
N1 C2 C3 132.1(3) . . ?
N3 C2 C3 115.3(3) . . ?
N6 C3 N4 112.6(3) . . ?
N6 C3 C2 131.9(3) . . ?
N4 C3 C2 115.4(3) . . ?
N5 C4 N6 113.2(3) . . ?
N5 C4 C5 121.5(3) . . ?
N6 C4 C5 125.3(4) . . ?
C9 C5 C6 118.5(4) . . ?
C9 C5 C4 121.7(4) . . ?
C6 C5 C4 119.7(4) . . ?
C7 C6 C5 119.4(4) . . ?
N7 C7 C6 120.4(4) . . ?
N7 C8 C9 120.3(5) . . ?
C8 C9 C5 119.2(5) . . ?
O7 Mo2 O10 105.41(14) . . ?
O7 Mo2 O13 97.93(12) . . ?
O10 Mo2 O13 101.90(12) . . ?
O7 Mo2 O6 99.02(11) . . ?
O10 Mo2 O6 93.92(12) . . ?
O13 Mo2 O6 152.78(10) . . ?
O7 Mo2 O9 163.09(12) . . ?
O10 Mo2 O9 91.19(11) . . ?
O13 Mo2 O9 75.06(9) . . ?
O6 Mo2 O9 82.68(9) . . ?
O7 Mo2 O3 91.65(11) . . ?
O10 Mo2 O3 160.45(11) . . ?
O13 Mo2 O3 84.74(9) . . ?
O6 Mo2 O3 73.65(8) . . ?
O9 Mo2 O3 72.58(8) . . ?
N3 Ni2 N3 180.0 2_567 . ?
N3 Ni2 N4 100.97(12) 2_567 . ?
N3 Ni2 N4 79.03(12) . . ?
N3 Ni2 N4 79.03(12) 2_567 2_567 ?
N3 Ni2 N4 100.97(12) . 2_567 ?
N4 Ni2 N4 180.0 . 2_567 ?
N3 Ni2 O6W 86.68(13) 2_567 . ?
N3 Ni2 O6W 93.32(13) . . ?
N4 Ni2 O6W 91.80(15) . . ?
N4 Ni2 O6W 88.20(15) 2_567 . ?
N3 Ni2 O6W 93.32(13) 2_567 2_567 ?
N3 Ni2 O6W 86.68(13) . 2_567 ?
N4 Ni2 O6W 88.20(15) . 2_567 ?
N4 Ni2 O6W 91.80(15) 2_567 2_567 ?
O6W Ni2 O6W 180.0 . 2_567 ?
O4 Mo3 O5 104.32(12) . . ?
O4 Mo3 O3 103.20(11) . . ?
O5 Mo3 O3 101.12(10) . . ?
O4 Mo3 O9 103.79(11) . 2_556 ?
O5 Mo3 O9 99.49(10) . 2_556 ?
O3 Mo3 O9 140.52(10) . 2_556 ?
O4 Mo3 O2 97.05(11) . . ?
O5 Mo3 O2 158.61(10) . . ?
O3 Mo3 O2 74.44(9) . . ?
O9 Mo3 O2 74.11(9) 2_556 . ?
O4 Mo3 O9 178.18(10) . . ?
O5 Mo3 O9 77.31(10) . . ?
O3 Mo3 O9 75.60(8) . . ?
O9 Mo3 O9 76.62(9) 2_556 . ?
O2 Mo3 O9 81.34(8) . . ?
O12 Mo4 O11 104.01(16) . . ?
O12 Mo4 O13 107.25(12) . . ?
O11 Mo4 O13 95.92(12) . . ?
O12 Mo4 O2 101.21(12) . 2_556 ?
O11 Mo4 O2 97.78(12) . 2_556 ?
O13 Mo4 O2 144.22(9) . 2_556 ?
O12 Mo4 O9 158.93(13) . . ?
O11 Mo4 O9 96.60(12) . . ?
O13 Mo4 O9 74.37(9) . . ?
O2 Mo4 O9 71.33(8) 2_556 . ?
O12 Mo4 O5 89.21(13) . . ?
O11 Mo4 O5 166.68(12) . . ?
O13 Mo4 O5 78.29(9) . . ?
O2 Mo4 O5 80.92(9) 2_556 . ?
O9 Mo4 O5 70.35(8) . . ?

_refine_diff_density_max         1.061
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.091

# start Validation Reply Form

_vrf_PLAT417_5                   
;
PROBLEM: Short Inter D-H..H-D H2WB .. H4WB .. 1.94 Ang. 
         Short Inter D-H..H-D H5WB .. H6WB .. 1.92 Ang. 
RESPONSE: It is due to disorder of H2O molecules that can not be avoided. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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 1586443'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H40 Co3 Mo6 N14 O37 Te'
_chemical_formula_weight         1924.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9220(6)
_cell_length_b                   11.0630(5)
_cell_length_c                   21.2740(10)
_cell_angle_alpha                100.8430(10)
_cell_angle_beta                 97.7960(10)
_cell_angle_gamma                94.7390(10)
_cell_volume                     2485.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3210
_cell_measurement_theta_min      2.5201
_cell_measurement_theta_max      28.2578

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_F_000             1854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    3.130
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18586
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.886
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12274
_reflns_number_gt                8090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12274
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73949(3) 0.49991(3) 0.25350(2) 0.01187(7) Uani 1 1 d . . . . .
Mo1 Mo 0.78736(4) 0.22150(4) 0.28202(2) 0.01419(10) Uani 1 1 d . . . . .
Mo2 Mo 0.75102(4) 0.55761(4) 0.10959(2) 0.01623(10) Uani 1 1 d . . . . .
Mo3 Mo 0.81096(4) 0.28951(4) 0.14015(2) 0.01474(10) Uani 1 1 d . . . . .
Mo4 Mo 0.72386(4) 0.44118(4) 0.39670(2) 0.01456(10) Uani 1 1 d . . . . .
Mo5 Mo 0.68425(4) 0.77579(4) 0.22302(2) 0.01469(10) Uani 1 1 d . . . . .
Mo6 Mo 0.66848(4) 0.71329(4) 0.36644(2) 0.01501(10) Uani 1 1 d . . . . .
Co1 Co 0.84875(6) 0.70959(6) 0.51886(3) 0.01731(15) Uani 1 1 d . . . . .
Co2 Co 0.66104(7) 0.29152(6) -0.01954(3) 0.01899(16) Uani 1 1 d . . . . .
O1 O 0.8177(3) 0.5282(3) 0.46548(16) 0.0226(8) Uani 1 1 d . . . . .
O1W O 0.6644(3) 0.6698(3) 0.53723(16) 0.0236(8) Uani 1 1 d . . . . .
H1WA H 0.6426 0.7417 0.5485 0.035 Uiso 1 1 d R U . . .
H1WB H 0.6074 0.6434 0.5050 0.035 Uiso 1 1 d R U . . .
O2 O 0.7672(3) 0.7733(3) 0.43963(16) 0.0225(8) Uani 1 1 d . . . . .
O2W O 0.9186(3) 0.6357(3) 0.59563(16) 0.0267(9) Uani 1 1 d . . . . .
H2WA H 0.9966 0.6507 0.6082 0.040 Uiso 1 1 d R U . . .
H2WB H 0.8871 0.5835 0.6152 0.040 Uiso 1 1 d R U . . .
O3 O 0.7211(3) 0.2295(3) 0.06562(16) 0.0230(8) Uani 1 1 d . . . . .
O3W O 0.6166(3) 0.3701(3) -0.09967(16) 0.0297(9) Uani 1 1 d . . . . .
H3WA H 0.6582 0.3509 -0.1304 0.045 Uiso 1 1 d R U . . .
H3WB H 0.5385 0.3624 -0.1120 0.045 Uiso 1 1 d R U . . .
O4 O 0.6641(3) 0.4690(3) 0.03923(16) 0.0237(8) Uani 1 1 d . . . . .
O4W O 0.8480(3) 0.3350(3) -0.02607(17) 0.0273(9) Uani 1 1 d . . . . .
H4WA H 0.8988 0.3552 0.0091 0.041 Uiso 1 1 d R U . . .
H4WB H 0.8692 0.2758 -0.0526 0.041 Uiso 1 1 d R U . . .
O5 O 0.8079(3) 0.5739(3) 0.34061(15) 0.0148(7) Uani 1 1 d . . . . .
O6 O 0.6119(3) 0.6103(3) 0.26528(15) 0.0147(7) Uani 1 1 d . . . . .
O7 O 0.7518(3) 0.8108(3) 0.31458(15) 0.0178(8) Uani 1 1 d . . . . .
O8 O 0.6304(3) 0.6606(3) 0.13986(16) 0.0188(8) Uani 1 1 d . . . . .
O9 O 0.8752(3) 0.4423(3) 0.12115(15) 0.0171(7) Uani 1 1 d . . . . .
O10 O 0.7233(3) 0.1901(3) 0.19007(15) 0.0163(7) Uani 1 1 d . . . . .
O11 O 0.8406(3) 0.3319(3) 0.36601(15) 0.0176(8) Uani 1 1 d . . . . .
O12 O 0.6034(3) 0.5606(3) 0.38832(15) 0.0176(8) Uani 1 1 d . . . . .
O13 O 0.8667(3) 0.3890(3) 0.24302(15) 0.0146(7) Uani 1 1 d . . . . .
O14 O 0.8175(3) 0.6279(3) 0.21617(15) 0.0152(7) Uani 1 1 d . . . . .
O15 O 0.6579(3) 0.3729(3) 0.29047(15) 0.0144(7) Uani 1 1 d . . . . .
O16 O 0.7816(3) 0.8800(3) 0.19905(17) 0.0275(9) Uani 1 1 d . . . . .
O17 O 0.9262(3) 0.1598(3) 0.28188(16) 0.0244(9) Uani 1 1 d . . . . .
O18 O 0.6713(3) 0.4241(3) 0.16614(15) 0.0141(7) Uani 1 1 d . . . . .
O19 O 0.5372(4) 0.7841(3) 0.37075(18) 0.0290(9) Uani 1 1 d . . . . .
O20 O 0.6242(3) 0.3398(3) 0.42188(17) 0.0276(9) Uani 1 1 d . . . . .
O21 O 0.6873(3) 0.1152(3) 0.30247(17) 0.0248(9) Uani 1 1 d . . . . .
O22 O 0.5462(3) 0.8376(3) 0.22516(16) 0.0244(9) Uani 1 1 d . . . . .
O23 O 0.8494(4) 0.6629(3) 0.08638(17) 0.0293(9) Uani 1 1 d . . . . .
O24 O 0.9444(3) 0.2201(3) 0.14003(17) 0.0259(9) Uani 1 1 d . . . . .
N1 N 1.0299(4) 0.7602(4) 0.5006(2) 0.0211(10) Uani 1 1 d . . . . .
N2 N 0.8937(4) 0.8917(4) 0.57775(19) 0.0169(9) Uani 1 1 d . . . . .
N3 N 1.0415(4) 1.0362(4) 0.6248(2) 0.0228(10) Uani 1 1 d . . . . .
H3 H 1.1136 1.0784 0.6340 0.027 Uiso 1 1 d R U . . .
N4 N 0.9409(4) 1.0671(4) 0.6532(2) 0.0251(11) Uani 1 1 d . . . . .
N5 N 0.6910(5) 1.0500(4) 0.6858(2) 0.0297(11) Uani 1 1 d . . . . .
N6 N 0.5698(4) 1.0081(4) 0.6816(2) 0.0324(12) Uani 1 1 d . . . . .
H6 H 0.5210 1.0392 0.7073 0.039 Uiso 1 1 d R U . . .
N7 N 0.6325(4) 0.8891(4) 0.6027(2) 0.0270(11) Uani 1 1 d . . . . .
N8 N 0.4779(4) 0.2321(4) -0.0102(2) 0.0222(10) Uani 1 1 d . . . . .
N9 N 0.6306(4) 0.1093(4) -0.08226(19) 0.0195(9) Uani 1 1 d . . . . .
N10 N 0.5927(4) -0.0646(4) -0.1597(2) 0.0248(11) Uani 1 1 d . . . . .
N11 N 0.4882(4) -0.0395(4) -0.1337(2) 0.0225(10) Uani 1 1 d . . . . .
H11 H 0.4175 -0.0842 -0.1449 0.027 Uiso 1 1 d R U . . .
N12 N 0.8455(4) -0.0337(4) -0.1882(2) 0.0267(11) Uani 1 1 d . . . . .
N13 N 0.9903(5) 0.1081(5) -0.1332(2) 0.0390(13) Uani 1 1 d . . . . .
H13 H 1.0613 0.1522 -0.1218 0.047 Uiso 1 1 d R U . . .
N14 N 0.8910(4) 0.1257(4) -0.1033(2) 0.0301(12) Uani 1 1 d . . . . .
C1 C 1.0893(6) 0.6949(5) 0.4569(3) 0.0309(14) Uani 1 1 d . . . . .
H1 H 1.0487 0.6214 0.4311 0.037 Uiso 1 1 calc R U . . .
C2 C 1.2089(6) 0.7330(5) 0.4488(3) 0.0368(15) Uani 1 1 d . . . . .
H2 H 1.2479 0.6858 0.4181 0.044 Uiso 1 1 calc R U . . .
C3 C 1.2690(5) 0.8406(5) 0.4862(3) 0.0329(14) Uani 1 1 d . . . . .
H3A H 1.3494 0.8675 0.4812 0.039 Uiso 1 1 calc R U . . .
C4 C 1.2096(5) 0.9095(5) 0.5318(3) 0.0290(13) Uani 1 1 d . . . . .
H4 H 1.2497 0.9826 0.5582 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0904(5) 0.8680(5) 0.5372(2) 0.0202(11) Uani 1 1 d . . . . .
C6 C 1.0128(5) 0.9320(5) 0.5809(2) 0.0216(12) Uani 1 1 d . . . . .
C7 C 0.8521(5) 0.9774(5) 0.6226(2) 0.0212(12) Uani 1 1 d . . . . .
C8 C 0.7258(5) 0.9746(4) 0.6367(2) 0.0168(11) Uani 1 1 d . . . . .
C9 C 0.5359(5) 0.9129(5) 0.6324(3) 0.0303(14) Uani 1 1 d . . . . .
H9 H 0.4568 0.8697 0.6206 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4115(6) 0.2897(6) 0.0323(3) 0.0368(15) Uani 1 1 d . . . . .
H10 H 0.4456 0.3650 0.0587 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2937(6) 0.2410(6) 0.0382(3) 0.0448(18) Uani 1 1 d . . . . .
H11A H 0.2499 0.2831 0.0684 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2429(6) 0.1325(6) 0.0001(3) 0.0404(16) Uani 1 1 d . . . . .
H12 H 0.1643 0.0985 0.0041 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3088(5) 0.0717(5) -0.0452(3) 0.0337(14) Uani 1 1 d . . . . .
H13A H 0.2740 -0.0017 -0.0733 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4272(5) 0.1227(5) -0.0475(2) 0.0179(11) Uani 1 1 d . . . . .
C15 C 0.5110(5) 0.0643(5) -0.0883(2) 0.0181(11) Uani 1 1 d . . . . .
C16 C 0.6766(5) 0.0273(5) -0.1267(2) 0.0188(11) Uani 1 1 d . . . . .
C17 C 0.8045(5) 0.0381(4) -0.1387(2) 0.0193(11) Uani 1 1 d . . . . .
C18 C 0.9631(5) 0.0123(5) -0.1832(3) 0.0231(12) Uani 1 1 d . . . . .
H18 H 1.0183 -0.0176 -0.2104 0.028 Uiso 1 1 calc R U . . .
Co3 Co 0.27099(7) 0.39703(7) 0.27178(3) 0.02211(17) Uani 1 1 d . . . . .
O5W O 0.4155(3) 0.2940(4) 0.2519(2) 0.0424(12) Uani 1 1 d . . . . .
H5WA H 0.4082 0.2511 0.2138 0.064 Uiso 1 1 d R U . . .
H5WB H 0.4929 0.3172 0.2625 0.064 Uiso 1 1 d R U . . .
O6W O 0.3554(3) 0.4674(3) 0.36767(17) 0.0275(9) Uani 1 1 d . . . . .
H6WA H 0.3574 0.4370 0.4016 0.041 Uiso 1 1 d R U . . .
H6WB H 0.4259 0.5102 0.3744 0.041 Uiso 1 1 d R U . . .
O7W O 0.3623(4) 0.5493(4) 0.2494(2) 0.0410(11) Uani 1 1 d . . . . .
H7WA H 0.3319 0.6095 0.2357 0.061 Uiso 1 1 d R U . . .
H7WB H 0.4387 0.5713 0.2494 0.061 Uiso 1 1 d R U . . .
O8W O 0.1872(3) 0.2353(3) 0.29194(17) 0.0286(9) Uani 1 1 d . . . . .
H8WA H 0.1744 0.1695 0.2629 0.043 Uiso 1 1 d R U . . .
H8WB H 0.1113 0.2421 0.2952 0.043 Uiso 1 1 d R U . . .
O9W O 0.1834(4) 0.3420(4) 0.17664(17) 0.0380(11) Uani 1 1 d . . . . .
H9WA H 0.1176 0.2924 0.1627 0.057 Uiso 1 1 d R U . . .
H9WB H 0.1721 0.3961 0.1535 0.057 Uiso 1 1 d R U . . .
O10W O 0.1117(3) 0.4845(3) 0.29653(17) 0.0268(9) Uani 1 1 d . . . . .
H10A H 0.1025 0.5595 0.2950 0.040 Uiso 1 1 d R U . . .
H10B H 0.0395 0.4489 0.2798 0.040 Uiso 1 1 d R U . . .
O11W O 0.0966(5) 0.4595(6) 0.0771(4) 0.149(4) Uani 1 1 d . . . . .
H11B H 0.1082 0.5354 0.0749 0.223 Uiso 1 1 d R U . . .
H11C H 0.0470 0.4949 0.1003 0.223 Uiso 1 1 d R U . . .
O12W O 0.2629(4) 0.7360(4) 0.2028(2) 0.0455(12) Uani 1 1 d . . . . .
H12A H 0.2657 0.7954 0.2350 0.068 Uiso 1 1 d R U . . .
H12B H 0.1879 0.7032 0.1956 0.068 Uiso 1 1 d R U . . .
O13W O 0.0606(3) 0.7001(3) 0.26093(19) 0.0348(10) Uani 1 1 d . . . . .
H13B H -0.0168 0.6855 0.2465 0.052 Uiso 1 1 d R U . . .
H13C H 0.0530 0.7605 0.2909 0.052 Uiso 1 1 d 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 O5 1.901(3) . ?
Te1 O18 1.910(3) . ?
Te1 O13 1.936(3) . ?
Te1 O6 1.939(3) . ?
Te1 O14 1.942(3) . ?
Te1 O15 1.946(3) . ?
Mo1 O21 1.695(3) . ?
Mo1 O17 1.714(4) . ?
Mo1 O10 1.941(3) . ?
Mo1 O11 1.950(3) . ?
Mo1 O15 2.277(3) . ?
Mo1 O13 2.320(3) . ?
Mo2 O23 1.705(4) . ?
Mo2 O4 1.735(3) . ?
Mo2 O8 1.911(3) . ?
Mo2 O9 1.960(3) . ?
Mo2 O14 2.252(3) . ?
Mo2 O18 2.265(3) . ?
Mo3 O24 1.703(4) . ?
Mo3 O3 1.730(3) . ?
Mo3 O9 1.910(3) . ?
Mo3 O10 1.948(3) . ?
Mo3 O13 2.234(3) . ?
Mo3 O18 2.268(3) . ?
Mo4 O20 1.707(4) . ?
Mo4 O1 1.737(3) . ?
Mo4 O11 1.923(3) . ?
Mo4 O12 1.955(3) . ?
Mo4 O15 2.241(3) . ?
Mo4 O5 2.271(3) . ?
Mo5 O16 1.698(4) . ?
Mo5 O22 1.709(4) . ?
Mo5 O7 1.941(3) . ?
Mo5 O8 1.961(3) . ?
Mo5 O14 2.275(3) . ?
Mo5 O6 2.314(3) . ?
Mo6 O19 1.695(4) . ?
Mo6 O2 1.751(3) . ?
Mo6 O12 1.940(3) . ?
Mo6 O7 1.941(3) . ?
Mo6 O6 2.216(3) . ?
Mo6 O5 2.301(3) . ?
Co1 O2W 2.046(3) . ?
Co1 O2 2.068(3) . ?
Co1 O1 2.088(3) . ?
Co1 N1 2.118(4) . ?
Co1 O1W 2.129(4) . ?
Co1 N2 2.142(4) . ?
Co2 O3W 2.073(3) . ?
Co2 O4W 2.089(4) . ?
Co2 O3 2.098(3) . ?
Co2 N8 2.100(5) . ?
Co2 O4 2.115(3) . ?
Co2 N9 2.171(4) . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8500 . ?
N1 C1 1.341(6) . ?
N1 C5 1.359(6) . ?
N2 C6 1.329(6) . ?
N2 C7 1.365(6) . ?
N3 C6 1.324(6) . ?
N3 N4 1.361(6) . ?
N3 H3 0.8601 . ?
N4 C7 1.333(6) . ?
N5 C8 1.328(6) . ?
N5 N6 1.351(6) . ?
N6 C9 1.326(6) . ?
N6 H6 0.8602 . ?
N7 C9 1.322(7) . ?
N7 C8 1.357(6) . ?
N8 C10 1.336(7) . ?
N8 C14 1.347(6) . ?
N9 C15 1.340(6) . ?
N9 C16 1.359(6) . ?
N10 C16 1.330(6) . ?
N10 N11 1.361(6) . ?
N11 C15 1.335(6) . ?
N11 H11 0.8600 . ?
N12 C18 1.324(6) . ?
N12 C17 1.345(6) . ?
N13 C18 1.335(6) . ?
N13 N14 1.338(6) . ?
N13 H13 0.8601 . ?
N14 C17 1.334(6) . ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.465(7) . ?
C7 C8 1.450(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.344(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.387(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(7) . ?
C13 H13A 0.9300 . ?
C14 C15 1.452(7) . ?
C16 C17 1.454(7) . ?
C18 H18 0.9300 . ?
Co3 O7W 2.052(4) . ?
Co3 O5W 2.065(4) . ?
Co3 O9W 2.073(4) . ?
Co3 O8W 2.085(4) . ?
Co3 O6W 2.095(3) . ?
Co3 O10W 2.139(4) . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8500 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8500 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8500 . ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8499 . ?
O10W H10A 0.8500 . ?
O10W H10B 0.8500 . ?
O11W H11B 0.8500 . ?
O11W H11C 0.8501 . ?
O12W H12A 0.8500 . ?
O12W H12B 0.8501 . ?
O13W H13B 0.8501 . ?
O13W H13C 0.8500 . ?

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
O5 Te1 O18 179.43(14) . . ?
O5 Te1 O13 94.08(13) . . ?
O18 Te1 O13 85.45(13) . . ?
O5 Te1 O6 85.30(13) . . ?
O18 Te1 O6 95.16(13) . . ?
O13 Te1 O6 179.13(14) . . ?
O5 Te1 O14 95.07(13) . . ?
O18 Te1 O14 85.30(13) . . ?
O13 Te1 O14 96.12(14) . . ?
O6 Te1 O14 84.56(14) . . ?
O5 Te1 O15 85.34(13) . . ?
O18 Te1 O15 94.30(13) . . ?
O13 Te1 O15 85.01(14) . . ?
O6 Te1 O15 94.32(13) . . ?
O14 Te1 O15 178.77(14) . . ?
O21 Mo1 O17 106.09(17) . . ?
O21 Mo1 O10 97.51(15) . . ?
O17 Mo1 O10 101.50(15) . . ?
O21 Mo1 O11 100.47(15) . . ?
O17 Mo1 O11 93.67(15) . . ?
O10 Mo1 O11 152.22(14) . . ?
O21 Mo1 O15 94.73(15) . . ?
O17 Mo1 O15 156.97(14) . . ?
O10 Mo1 O15 85.04(12) . . ?
O11 Mo1 O15 72.57(12) . . ?
O21 Mo1 O13 162.18(15) . . ?
O17 Mo1 O13 90.93(15) . . ?
O10 Mo1 O13 73.44(12) . . ?
O11 Mo1 O13 83.26(12) . . ?
O15 Mo1 O13 69.58(11) . . ?
O23 Mo2 O4 106.74(17) . . ?
O23 Mo2 O8 100.57(17) . . ?
O4 Mo2 O8 100.29(15) . . ?
O23 Mo2 O9 94.90(16) . . ?
O4 Mo2 O9 96.80(15) . . ?
O8 Mo2 O9 152.49(14) . . ?
O23 Mo2 O14 94.16(14) . . ?
O4 Mo2 O14 159.07(15) . . ?
O8 Mo2 O14 74.26(13) . . ?
O9 Mo2 O14 82.10(12) . . ?
O23 Mo2 O18 161.85(15) . . ?
O4 Mo2 O18 88.96(14) . . ?
O8 Mo2 O18 85.07(13) . . ?
O9 Mo2 O18 73.80(13) . . ?
O14 Mo2 O18 70.59(11) . . ?
O24 Mo3 O3 106.06(17) . . ?
O24 Mo3 O9 97.28(16) . . ?
O3 Mo3 O9 97.72(15) . . ?
O24 Mo3 O10 99.34(16) . . ?
O3 Mo3 O10 97.08(15) . . ?
O9 Mo3 O10 153.71(14) . . ?
O24 Mo3 O13 92.61(14) . . ?
O3 Mo3 O13 160.87(15) . . ?
O9 Mo3 O13 83.72(12) . . ?
O10 Mo3 O13 75.33(12) . . ?
O24 Mo3 O18 162.05(14) . . ?
O3 Mo3 O18 91.05(14) . . ?
O9 Mo3 O18 74.61(13) . . ?
O10 Mo3 O18 83.52(13) . . ?
O13 Mo3 O18 70.85(11) . . ?
O20 Mo4 O1 107.21(17) . . ?
O20 Mo4 O11 100.13(16) . . ?
O1 Mo4 O11 98.99(15) . . ?
O20 Mo4 O12 94.28(16) . . ?
O1 Mo4 O12 96.61(15) . . ?
O11 Mo4 O12 154.53(14) . . ?
O20 Mo4 O15 95.92(14) . . ?
O1 Mo4 O15 156.73(14) . . ?
O11 Mo4 O15 73.86(12) . . ?
O12 Mo4 O15 83.90(12) . . ?
O20 Mo4 O5 163.25(14) . . ?
O1 Mo4 O5 87.00(14) . . ?
O11 Mo4 O5 85.96(13) . . ?
O12 Mo4 O5 74.87(13) . . ?
O15 Mo4 O5 70.61(11) . . ?
O16 Mo5 O22 106.17(18) . . ?
O16 Mo5 O7 98.41(15) . . ?
O22 Mo5 O7 100.63(15) . . ?
O16 Mo5 O8 99.49(15) . . ?
O22 Mo5 O8 95.31(15) . . ?
O7 Mo5 O8 151.62(14) . . ?
O16 Mo5 O14 93.91(15) . . ?
O22 Mo5 O14 158.28(14) . . ?
O7 Mo5 O14 84.16(13) . . ?
O8 Mo5 O14 72.82(12) . . ?
O16 Mo5 O6 161.50(15) . . ?
O22 Mo5 O6 91.65(15) . . ?
O7 Mo5 O6 72.90(12) . . ?
O8 Mo5 O6 83.38(12) . . ?
O14 Mo5 O6 69.32(12) . . ?
O19 Mo6 O2 106.15(17) . . ?
O19 Mo6 O12 96.21(16) . . ?
O2 Mo6 O12 97.72(14) . . ?
O19 Mo6 O7 100.03(16) . . ?
O2 Mo6 O7 96.34(15) . . ?
O12 Mo6 O7 154.62(14) . . ?
O19 Mo6 O6 95.69(15) . . ?
O2 Mo6 O6 157.74(15) . . ?
O12 Mo6 O6 83.91(12) . . ?
O7 Mo6 O6 75.22(12) . . ?
O19 Mo6 O5 163.63(14) . . ?
O2 Mo6 O5 88.64(14) . . ?
O12 Mo6 O5 74.43(13) . . ?
O7 Mo6 O5 84.92(13) . . ?
O6 Mo6 O5 70.32(11) . . ?
O2W Co1 O2 175.63(14) . . ?
O2W Co1 O1 86.44(13) . . ?
O2 Co1 O1 90.37(13) . . ?
O2W Co1 N1 91.49(16) . . ?
O2 Co1 N1 92.00(16) . . ?
O1 Co1 N1 99.76(15) . . ?
O2W Co1 O1W 90.59(14) . . ?
O2 Co1 O1W 86.05(14) . . ?
O1 Co1 O1W 83.05(14) . . ?
N1 Co1 O1W 176.60(15) . . ?
O2W Co1 N2 89.80(15) . . ?
O2 Co1 N2 93.53(14) . . ?
O1 Co1 N2 175.42(15) . . ?
N1 Co1 N2 77.71(16) . . ?
O1W Co1 N2 99.62(15) . . ?
O3W Co2 O4W 87.67(15) . . ?
O3W Co2 O3 173.51(14) . . ?
O4W Co2 O3 87.70(14) . . ?
O3W Co2 N8 96.80(16) . . ?
O4W Co2 N8 174.47(16) . . ?
O3 Co2 N8 88.09(15) . . ?
O3W Co2 O4 88.03(14) . . ?
O4W Co2 O4 88.71(14) . . ?
O3 Co2 O4 87.32(13) . . ?
N8 Co2 O4 94.68(15) . . ?
O3W Co2 N9 89.57(15) . . ?
O4W Co2 N9 98.60(15) . . ?
O3 Co2 N9 95.62(14) . . ?
N8 Co2 N9 78.25(16) . . ?
O4 Co2 N9 172.21(15) . . ?
Mo4 O1 Co1 139.6(2) . . ?
Co1 O1W H1WA 102.3 . . ?
Co1 O1W H1WB 118.2 . . ?
H1WA O1W H1WB 97.9 . . ?
Mo6 O2 Co1 138.03(18) . . ?
Co1 O2W H2WA 116.3 . . ?
Co1 O2W H2WB 132.7 . . ?
H2WA O2W H2WB 110.4 . . ?
Mo3 O3 Co2 137.50(19) . . ?
Co2 O3W H3WA 115.9 . . ?
Co2 O3W H3WB 111.5 . . ?
H3WA O3W H3WB 113.7 . . ?
Mo2 O4 Co2 137.8(2) . . ?
Co2 O4W H4WA 117.4 . . ?
Co2 O4W H4WB 107.4 . . ?
H4WA O4W H4WB 112.8 . . ?
Te1 O5 Mo4 102.22(13) . . ?
Te1 O5 Mo6 101.27(13) . . ?
Mo4 O5 Mo6 91.73(12) . . ?
Te1 O6 Mo6 103.11(13) . . ?
Te1 O6 Mo5 102.40(14) . . ?
Mo6 O6 Mo5 92.61(11) . . ?
Mo6 O7 Mo5 115.14(15) . . ?
Mo2 O8 Mo5 115.78(16) . . ?
Mo3 O9 Mo2 114.35(16) . . ?
Mo1 O10 Mo3 115.11(15) . . ?
Mo4 O11 Mo1 116.51(16) . . ?
Mo6 O12 Mo4 114.80(16) . . ?
Te1 O13 Mo3 102.00(13) . . ?
Te1 O13 Mo1 102.08(14) . . ?
Mo3 O13 Mo1 92.21(11) . . ?
Te1 O14 Mo2 101.77(12) . . ?
Te1 O14 Mo5 103.72(14) . . ?
Mo2 O14 Mo5 92.86(12) . . ?
Te1 O15 Mo4 101.83(13) . . ?
Te1 O15 Mo1 103.30(14) . . ?
Mo4 O15 Mo1 93.59(12) . . ?
Te1 O18 Mo2 102.33(13) . . ?
Te1 O18 Mo3 101.66(13) . . ?
Mo2 O18 Mo3 91.72(12) . . ?
C1 N1 C5 117.9(5) . . ?
C1 N1 Co1 125.7(4) . . ?
C5 N1 Co1 116.4(3) . . ?
C6 N2 C7 104.2(4) . . ?
C6 N2 Co1 111.2(3) . . ?
C7 N2 Co1 143.4(4) . . ?
C6 N3 N4 110.6(4) . . ?
C6 N3 H3 124.7 . . ?
N4 N3 H3 124.7 . . ?
C7 N4 N3 103.0(4) . . ?
C8 N5 N6 102.5(4) . . ?
C9 N6 N5 111.0(5) . . ?
C9 N6 H6 124.5 . . ?
N5 N6 H6 124.5 . . ?
C9 N7 C8 104.2(4) . . ?
C10 N8 C14 117.9(5) . . ?
C10 N8 Co2 125.5(4) . . ?
C14 N8 Co2 116.5(3) . . ?
C15 N9 C16 103.6(4) . . ?
C15 N9 Co2 109.3(3) . . ?
C16 N9 Co2 145.9(3) . . ?
C16 N10 N11 102.8(4) . . ?
C15 N11 N10 110.4(4) . . ?
C15 N11 H11 124.8 . . ?
N10 N11 H11 124.8 . . ?
C18 N12 C17 103.5(4) . . ?
C18 N13 N14 110.1(4) . . ?
C18 N13 H13 124.9 . . ?
N14 N13 H13 125.0 . . ?
C17 N14 N13 103.0(4) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 112.0(5) . . ?
C4 C5 C6 125.6(5) . . ?
N3 C6 N2 109.5(5) . . ?
N3 C6 C5 129.1(5) . . ?
N2 C6 C5 121.3(4) . . ?
N4 C7 N2 112.7(5) . . ?
N4 C7 C8 122.1(5) . . ?
N2 C7 C8 125.2(5) . . ?
N5 C8 N7 113.2(5) . . ?
N5 C8 C7 124.0(5) . . ?
N7 C8 C7 122.7(4) . . ?
N7 C9 N6 109.1(5) . . ?
N7 C9 H9 125.5 . . ?
N6 C9 H9 125.5 . . ?
N8 C10 C11 122.2(6) . . ?
N8 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.3(6) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
N8 C14 C13 122.5(5) . . ?
N8 C14 C15 113.1(4) . . ?
C13 C14 C15 124.4(5) . . ?
N11 C15 N9 109.3(4) . . ?
N11 C15 C14 128.7(5) . . ?
N9 C15 C14 121.9(4) . . ?
N10 C16 N9 113.8(5) . . ?
N10 C16 C17 122.1(5) . . ?
N9 C16 C17 124.1(4) . . ?
N14 C17 N12 113.6(5) . . ?
N14 C17 C16 122.5(5) . . ?
N12 C17 C16 123.8(5) . . ?
N12 C18 N13 109.8(5) . . ?
N12 C18 H18 125.1 . . ?
N13 C18 H18 125.1 . . ?
O7W Co3 O5W 91.09(17) . . ?
O7W Co3 O9W 90.45(16) . . ?
O5W Co3 O9W 91.02(16) . . ?
O7W Co3 O8W 176.14(17) . . ?
O5W Co3 O8W 85.11(16) . . ?
O9W Co3 O8W 88.94(15) . . ?
O7W Co3 O6W 86.34(15) . . ?
O5W Co3 O6W 92.56(15) . . ?
O9W Co3 O6W 175.24(16) . . ?
O8W Co3 O6W 94.50(14) . . ?
O7W Co3 O10W 95.97(16) . . ?
O5W Co3 O10W 172.89(16) . . ?
O9W Co3 O10W 89.77(15) . . ?
O8W Co3 O10W 87.84(14) . . ?
O6W Co3 O10W 87.07(14) . . ?
Co3 O5W H5WA 116.1 . . ?
Co3 O5W H5WB 127.3 . . ?
H5WA O5W H5WB 104.5 . . ?
Co3 O6W H6WA 131.6 . . ?
Co3 O6W H6WB 118.6 . . ?
H6WA O6W H6WB 101.9 . . ?
Co3 O7W H7WA 128.8 . . ?
Co3 O7W H7WB 132.7 . . ?
H7WA O7W H7WB 98.5 . . ?
Co3 O8W H8WA 119.5 . . ?
Co3 O8W H8WB 110.2 . . ?
H8WA O8W H8WB 96.4 . . ?
Co3 O9W H9WA 127.1 . . ?
Co3 O9W H9WB 119.4 . . ?
H9WA O9W H9WB 100.7 . . ?
Co3 O10W H10A 123.7 . . ?
Co3 O10W H10B 119.1 . . ?
H10A O10W H10B 101.2 . . ?
H11B O11W H11C 75.3 . . ?
H12A O12W H12B 104.5 . . ?
H13B O13W H13C 94.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O20 Mo4 O1 Co1 -111.7(3) . . . . ?
O11 Mo4 O1 Co1 144.7(3) . . . . ?
O12 Mo4 O1 Co1 -15.1(3) . . . . ?
O15 Mo4 O1 Co1 74.8(5) . . . . ?
O5 Mo4 O1 Co1 59.2(3) . . . . ?
O19 Mo6 O2 Co1 116.7(3) . . . . ?
O12 Mo6 O2 Co1 17.9(3) . . . . ?
O7 Mo6 O2 Co1 -140.9(3) . . . . ?
O6 Mo6 O2 Co1 -74.9(5) . . . . ?
O5 Mo6 O2 Co1 -56.2(3) . . . . ?
O24 Mo3 O3 Co2 -109.6(3) . . . . ?
O9 Mo3 O3 Co2 -9.7(3) . . . . ?
O10 Mo3 O3 Co2 148.5(3) . . . . ?
O13 Mo3 O3 Co2 83.4(5) . . . . ?
O18 Mo3 O3 Co2 64.9(3) . . . . ?
O23 Mo2 O4 Co2 102.1(3) . . . . ?
O8 Mo2 O4 Co2 -153.4(3) . . . . ?
O9 Mo2 O4 Co2 4.9(3) . . . . ?
O14 Mo2 O4 Co2 -80.7(5) . . . . ?
O18 Mo2 O4 Co2 -68.6(3) . . . . ?
C6 N3 N4 C7 -1.4(6) . . . . ?
C8 N5 N6 C9 0.0(6) . . . . ?
C16 N10 N11 C15 1.1(6) . . . . ?
C18 N13 N14 C17 -1.2(6) . . . . ?
C5 N1 C1 C2 0.8(9) . . . . ?
Co1 N1 C1 C2 -178.7(4) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C1 N1 C5 C4 -1.6(8) . . . . ?
Co1 N1 C5 C4 177.9(4) . . . . ?
C1 N1 C5 C6 177.6(5) . . . . ?
Co1 N1 C5 C6 -2.9(6) . . . . ?
C3 C4 C5 N1 1.7(8) . . . . ?
C3 C4 C5 C6 -177.4(5) . . . . ?
N4 N3 C6 N2 1.0(6) . . . . ?
N4 N3 C6 C5 177.2(5) . . . . ?
C7 N2 C6 N3 -0.2(6) . . . . ?
Co1 N2 C6 N3 -171.0(3) . . . . ?
C7 N2 C6 C5 -176.8(5) . . . . ?
Co1 N2 C6 C5 12.4(6) . . . . ?
N1 C5 C6 N3 177.4(5) . . . . ?
C4 C5 C6 N3 -3.4(9) . . . . ?
N1 C5 C6 N2 -6.8(7) . . . . ?
C4 C5 C6 N2 172.5(5) . . . . ?
N3 N4 C7 N2 1.3(6) . . . . ?
N3 N4 C7 C8 -178.7(5) . . . . ?
C6 N2 C7 N4 -0.7(6) . . . . ?
Co1 N2 C7 N4 164.8(4) . . . . ?
C6 N2 C7 C8 179.2(5) . . . . ?
Co1 N2 C7 C8 -15.3(9) . . . . ?
N6 N5 C8 N7 0.1(6) . . . . ?
N6 N5 C8 C7 -176.5(5) . . . . ?
C9 N7 C8 N5 -0.2(6) . . . . ?
C9 N7 C8 C7 176.4(5) . . . . ?
N4 C7 C8 N5 -8.8(8) . . . . ?
N2 C7 C8 N5 171.3(5) . . . . ?
N4 C7 C8 N7 175.0(5) . . . . ?
N2 C7 C8 N7 -4.9(8) . . . . ?
C8 N7 C9 N6 0.2(6) . . . . ?
N5 N6 C9 N7 -0.2(7) . . . . ?
C14 N8 C10 C11 -0.6(9) . . . . ?
Co2 N8 C10 C11 -176.1(5) . . . . ?
N8 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C11 C12 C13 C14 2.8(10) . . . . ?
C10 N8 C14 C13 2.7(8) . . . . ?
Co2 N8 C14 C13 178.6(4) . . . . ?
C10 N8 C14 C15 -175.7(5) . . . . ?
Co2 N8 C14 C15 0.2(5) . . . . ?
C12 C13 C14 N8 -3.8(9) . . . . ?
C12 C13 C14 C15 174.4(5) . . . . ?
N10 N11 C15 N9 -1.0(6) . . . . ?
N10 N11 C15 C14 -178.3(5) . . . . ?
C16 N9 C15 N11 0.4(6) . . . . ?
Co2 N9 C15 N11 171.4(3) . . . . ?
C16 N9 C15 C14 177.9(5) . . . . ?
Co2 N9 C15 C14 -11.1(6) . . . . ?
N8 C14 C15 N11 -175.2(5) . . . . ?
C13 C14 C15 N11 6.5(9) . . . . ?
N8 C14 C15 N9 7.8(7) . . . . ?
C13 C14 C15 N9 -170.5(5) . . . . ?
N11 N10 C16 N9 -0.9(6) . . . . ?
N11 N10 C16 C17 -179.8(5) . . . . ?
C15 N9 C16 N10 0.3(6) . . . . ?
Co2 N9 C16 N10 -164.5(4) . . . . ?
C15 N9 C16 C17 179.3(5) . . . . ?
Co2 N9 C16 C17 14.5(10) . . . . ?
N13 N14 C17 N12 0.9(6) . . . . ?
N13 N14 C17 C16 -175.6(5) . . . . ?
C18 N12 C17 N14 -0.3(6) . . . . ?
C18 N12 C17 C16 176.2(5) . . . . ?
N10 C16 C17 N14 -176.0(5) . . . . ?
N9 C16 C17 N14 5.2(8) . . . . ?
N10 C16 C17 N12 7.9(8) . . . . ?
N9 C16 C17 N12 -171.0(5) . . . . ?
C17 N12 C18 N13 -0.5(6) . . . . ?
N14 N13 C18 N12 1.1(7) . . . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.161

