# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1571490'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-08 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            'C14 H12 Co Mo4 N6 O17'
_chemical_formula_weight         978.99

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2993(15)
_cell_length_b                   12.7006(13)
_cell_length_c                   15.8495(15)
_cell_angle_alpha                90
_cell_angle_beta                 115.159(2)
_cell_angle_gamma                90
_cell_volume                     2605.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1546
_cell_measurement_theta_min      2.2467
_cell_measurement_theta_max      22.7249

_exptl_crystal_description       block
_exptl_crystal_colour            nude
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.496
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.587
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.142
_exptl_absorpt_correction_T_max  25.410
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15236
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         25.410
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4793
_reflns_number_gt                3177
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0020P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4793
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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 0.59352(5) 0.08822(5) 0.08164(4) 0.01740(15) Uani 1 1 d . . . . .
Co1 Co 0.36448(8) 0.48624(7) 0.14514(6) 0.0206(2) Uani 1 1 d . . . . .
O1W O 0.4237(4) 0.3478(4) 0.1172(3) 0.0325(14) Uani 1 1 d . . . . .
O1 O 0.2486(4) 0.2267(4) -0.0272(3) 0.0328(13) Uani 1 1 d . . . . .
C1 C 0.4445(7) 0.2210(6) 0.5808(5) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.4353 0.2042 0.6339 0.044 Uiso 1 1 calc R U . . .
N1 N 0.7741(6) -0.0729(5) 0.3619(4) 0.047(2) Uani 1 1 d . . . . .
H1B H 0.7788 -0.0986 0.3137 0.056 Uiso 1 1 calc R U . . .
Mo2 Mo 0.40265(5) 0.01387(5) 0.12490(4) 0.02156(16) Uani 1 1 d . . . . .
O2W O 0.5169(4) 0.5455(4) 0.2009(3) 0.0360(14) Uani 1 1 d . . . . .
C2 C 0.3096(6) 0.6627(6) 0.3404(5) 0.0306(19) Uani 1 1 d . . . . .
H2A H 0.3105 0.6654 0.3994 0.037 Uiso 1 1 calc R U . . .
N2 N 0.8138(5) -0.0336(4) 0.5070(4) 0.0266(15) Uani 1 1 d . . . . .
O2 O 0.2770(4) -0.0506(3) -0.1280(3) 0.0257(12) Uani 1 1 d . . . . .
Mo3 Mo 0.24347(5) 0.10854(5) -0.07891(4) 0.02334(17) Uani 1 1 d . . . . .
O3 O 0.5602(4) -0.2942(4) 0.0548(3) 0.0296(13) Uani 1 1 d . . . . .
C3 C 0.6963(7) -0.0146(7) 0.3604(5) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.6371 0.0045 0.3082 0.049 Uiso 1 1 calc R U . . .
N3 N 0.3798(5) 0.4373(4) 0.4116(4) 0.0249(15) Uani 1 1 d . . . . .
H3B H 0.3604 0.4804 0.4429 0.030 Uiso 1 1 calc R U . . .
Mo4 Mo 0.56240(5) -0.18379(5) 0.11613(4) 0.02171(17) Uani 1 1 d . . . . .
O4 O 0.7053(4) -0.1498(3) 0.1679(3) 0.0247(12) Uani 1 1 d . . . . .
C4 C 0.8454(7) -0.0857(6) 0.4517(5) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.9061 -0.1245 0.4708 0.044 Uiso 1 1 calc R U . . .
N4 N 0.3203(5) 0.6066(4) 0.2103(4) 0.0220(14) Uani 1 1 d . . . . .
O5 O 0.5497(4) -0.2272(4) 0.2120(3) 0.0358(14) Uani 1 1 d . . . . .
C5 C 0.4022(6) 0.3137(6) 0.5329(5) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.3622 0.3571 0.5517 0.037 Uiso 1 1 calc R U . . .
N5 N 0.5751(5) 0.1139(4) 0.4420(4) 0.0227(14) Uani 1 1 d . . . . .
H5B H 0.5497 0.1001 0.3833 0.027 Uiso 1 1 calc R U . . .
O6 O 0.4181(4) 0.1323(4) 0.1789(3) 0.0344(14) Uani 1 1 d . . . . .
C6 C 0.2944(7) 0.7048(6) 0.2013(5) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.2831 0.7455 0.1491 0.043 Uiso 1 1 calc R U . . .
N6 N 0.2857(5) 0.7408(5) 0.2782(4) 0.0345(18) Uani 1 1 d . . . . .
H6B H 0.2677 0.8035 0.2857 0.041 Uiso 1 1 calc R U . . .
O7 O 0.5936(4) 0.2028(3) 0.1338(3) 0.0255(12) Uani 1 1 d . . . . .
C7 C 0.4210(6) 0.3400(5) 0.4561(4) 0.0209(17) Uani 1 1 d . . . . .
O8 O 0.1169(4) 0.0869(4) -0.1469(3) 0.0418(15) Uani 1 1 d . . . . .
C8 C 0.3674(5) 0.4706(5) 0.3284(5) 0.0176(16) Uani 1 1 d . . . . .
O9 O 0.7096(4) 0.0797(3) 0.5826(3) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.7207(6) 0.0116(5) 0.4511(5) 0.0231(17) Uani 1 1 d . . . . .
O10 O 0.5508(4) -0.0087(3) 0.1551(3) 0.0192(11) Uani 1 1 d . . . . .
C10 C 0.5000(6) 0.1534(6) 0.5510(5) 0.0284(19) Uani 1 1 d . . . . .
H10A H 0.5258 0.0905 0.5823 0.034 Uiso 1 1 calc R U . . .
O11 O 0.3841(4) 0.4127(3) 0.2721(3) 0.0228(12) Uani 1 1 d . . . . .
C11 C 0.4765(5) 0.2721(5) 0.4253(4) 0.0194(16) Uani 1 1 d . . . . .
H11A H 0.4864 0.2884 0.3724 0.023 Uiso 1 1 calc R U . . .
O12 O 0.3854(4) -0.0712(4) 0.1982(3) 0.0377(14) Uani 1 1 d . . . . .
C12 C 0.6672(6) 0.0711(5) 0.4970(5) 0.0230(18) Uani 1 1 d . . . . .
O13 O 0.2661(4) 0.0222(4) 0.0287(3) 0.0258(12) Uani 1 1 d . . . . .
C13 C 0.3324(6) 0.5779(5) 0.2993(5) 0.0202(16) Uani 1 1 d . . . . .
C14 C 0.5167(5) 0.1804(5) 0.4741(5) 0.0215(17) Uani 1 1 d . . . . .
O14 O 0.4269(3) 0.0751(3) -0.0021(3) 0.0156(10) Uani 1 1 d . . . . .
O15 O 0.4205(4) -0.1340(3) 0.0394(3) 0.0209(11) Uani 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 O7 1.673(4) . ?
Mo1 O2 1.743(5) 3_655 ?
Mo1 O15 1.932(4) 3_655 ?
Mo1 O10 1.962(4) . ?
Mo1 O14 2.185(4) . ?
Mo1 O14 2.380(4) 3_655 ?
Mo1 Mo4 3.2136(9) 3_655 ?
Co1 O1W 2.078(5) . ?
Co1 N2 2.082(5) 4_565 ?
Co1 N4 2.087(5) . ?
Co1 O2W 2.112(5) . ?
Co1 O11 2.126(4) . ?
Co1 O9 2.173(5) 4_565 ?
O1 Mo3 1.697(5) . ?
C1 C10 1.381(10) . ?
C1 C5 1.392(10) . ?
N1 C3 1.329(10) . ?
N1 C4 1.363(9) . ?
Mo2 O12 1.680(5) . ?
Mo2 O6 1.698(5) . ?
Mo2 O13 1.902(5) . ?
Mo2 O10 1.984(5) . ?
Mo2 O14 2.317(4) . ?
Mo2 O15 2.393(4) . ?
C2 N6 1.337(9) . ?
C2 C13 1.369(9) . ?
N2 C4 1.321(8) . ?
N2 C9 1.373(9) . ?
N2 Co1 2.082(5) 4_666 ?
O2 Mo1 1.743(5) 3_655 ?
O2 Mo3 2.288(4) . ?
Mo3 O8 1.690(5) . ?
Mo3 O4 1.919(4) 3_655 ?
Mo3 O13 1.936(4) . ?
Mo3 O14 2.414(4) . ?
Mo3 Mo4 3.2185(10) 3_655 ?
O3 Mo4 1.699(4) . ?
C3 C9 1.368(9) . ?
N3 C8 1.322(7) . ?
N3 C7 1.421(8) . ?
Mo4 O5 1.696(4) . ?
Mo4 O4 1.900(5) . ?
Mo4 O15 1.975(5) . ?
Mo4 O14 2.331(4) 3_655 ?
Mo4 O10 2.332(4) . ?
Mo4 Mo1 3.2136(9) 3_655 ?
Mo4 Mo3 3.2187(10) 3_655 ?
O4 Mo3 1.919(4) 3_655 ?
N4 C6 1.293(8) . ?
N4 C13 1.395(8) . ?
C5 C7 1.394(8) . ?
N5 C12 1.347(9) . ?
N5 C14 1.424(8) . ?
C6 N6 1.356(8) . ?
C7 C11 1.394(9) . ?
C8 O11 1.255(7) . ?
C8 C13 1.457(9) . ?
O9 C12 1.234(8) . ?
O9 Co1 2.173(5) 4_666 ?
C9 C12 1.469(9) . ?
C10 C14 1.382(9) . ?
C11 C14 1.382(9) . ?
O14 Mo4 2.331(4) 3_655 ?
O14 Mo1 2.380(4) 3_655 ?
O15 Mo1 1.932(4) 3_655 ?

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
O7 Mo1 O2 104.6(2) . 3_655 ?
O7 Mo1 O15 101.89(19) . 3_655 ?
O2 Mo1 O15 98.3(2) 3_655 3_655 ?
O7 Mo1 O10 100.9(2) . . ?
O2 Mo1 O10 96.9(2) 3_655 . ?
O15 Mo1 O10 148.36(18) 3_655 . ?
O7 Mo1 O14 98.0(2) . . ?
O2 Mo1 O14 157.37(18) 3_655 . ?
O15 Mo1 O14 78.11(17) 3_655 . ?
O10 Mo1 O14 77.20(17) . . ?
O7 Mo1 O14 173.6(2) . 3_655 ?
O2 Mo1 O14 81.57(18) 3_655 3_655 ?
O15 Mo1 O14 78.39(16) 3_655 3_655 ?
O10 Mo1 O14 76.61(16) . 3_655 ?
O14 Mo1 O14 75.81(17) . 3_655 ?
O7 Mo1 Mo4 90.43(16) . 3_655 ?
O2 Mo1 Mo4 133.36(15) 3_655 3_655 ?
O15 Mo1 Mo4 35.08(14) 3_655 3_655 ?
O10 Mo1 Mo4 123.64(14) . 3_655 ?
O14 Mo1 Mo4 46.48(10) . 3_655 ?
O14 Mo1 Mo4 86.23(10) 3_655 3_655 ?
O1W Co1 N2 90.7(2) . 4_565 ?
O1W Co1 N4 163.9(2) . . ?
N2 Co1 N4 105.4(2) 4_565 . ?
O1W Co1 O2W 87.1(2) . . ?
N2 Co1 O2W 99.9(2) 4_565 . ?
N4 Co1 O2W 90.4(2) . . ?
O1W Co1 O11 85.87(17) . . ?
N2 Co1 O11 165.8(2) 4_565 . ?
N4 Co1 O11 78.43(19) . . ?
O2W Co1 O11 93.62(19) . . ?
O1W Co1 O9 90.28(19) . 4_565 ?
N2 Co1 O9 78.5(2) 4_565 4_565 ?
N4 Co1 O9 92.5(2) . 4_565 ?
O2W Co1 O9 176.94(18) . 4_565 ?
O11 Co1 O9 87.77(17) . 4_565 ?
C10 C1 C5 121.3(7) . . ?
C3 N1 C4 109.5(6) . . ?
O12 Mo2 O6 104.3(2) . . ?
O12 Mo2 O13 100.8(2) . . ?
O6 Mo2 O13 102.9(2) . . ?
O12 Mo2 O10 101.3(2) . . ?
O6 Mo2 O10 96.3(2) . . ?
O13 Mo2 O10 145.95(18) . . ?
O12 Mo2 O14 159.5(2) . . ?
O6 Mo2 O14 96.04(18) . . ?
O13 Mo2 O14 76.53(17) . . ?
O10 Mo2 O14 73.69(16) . . ?
O12 Mo2 O15 88.3(2) . . ?
O6 Mo2 O15 163.5(2) . . ?
O13 Mo2 O15 84.85(17) . . ?
O10 Mo2 O15 70.31(16) . . ?
O14 Mo2 O15 71.33(14) . . ?
N6 C2 C13 105.7(6) . . ?
C4 N2 C9 107.0(6) . . ?
C4 N2 Co1 141.1(6) . 4_666 ?
C9 N2 Co1 111.5(4) . 4_666 ?
Mo1 O2 Mo3 116.0(2) 3_655 . ?
O8 Mo3 O1 105.5(2) . . ?
O8 Mo3 O4 102.5(2) . 3_655 ?
O1 Mo3 O4 99.3(2) . 3_655 ?
O8 Mo3 O13 101.7(2) . . ?
O1 Mo3 O13 96.8(2) . . ?
O4 Mo3 O13 146.10(19) 3_655 . ?
O8 Mo3 O2 87.8(2) . . ?
O1 Mo3 O2 166.7(2) . . ?
O4 Mo3 O2 77.93(17) 3_655 . ?
O13 Mo3 O2 79.56(17) . . ?
O8 Mo3 O14 158.9(2) . . ?
O1 Mo3 O14 95.6(2) . . ?
O4 Mo3 O14 75.31(17) 3_655 . ?
O13 Mo3 O14 73.58(17) . . ?
O2 Mo3 O14 71.10(15) . . ?
O8 Mo3 Mo4 134.82(18) . 3_655 ?
O1 Mo3 Mo4 87.86(18) . 3_655 ?
O4 Mo3 Mo4 32.37(14) 3_655 3_655 ?
O13 Mo3 Mo4 119.72(14) . 3_655 ?
O2 Mo3 Mo4 83.01(12) . 3_655 ?
O14 Mo3 Mo4 46.20(10) . 3_655 ?
N1 C3 C9 106.2(7) . . ?
C8 N3 C7 128.7(6) . . ?
O5 Mo4 O3 105.2(2) . . ?
O5 Mo4 O4 101.0(2) . . ?
O3 Mo4 O4 100.9(2) . . ?
O5 Mo4 O15 100.5(2) . . ?
O3 Mo4 O15 98.5(2) . . ?
O4 Mo4 O15 145.96(18) . . ?
O5 Mo4 O14 162.56(19) . 3_655 ?
O3 Mo4 O14 92.08(18) . 3_655 ?
O4 Mo4 O14 77.75(17) . 3_655 ?
O15 Mo4 O14 73.83(16) . 3_655 ?
O5 Mo4 O10 91.48(19) . . ?
O3 Mo4 O10 162.21(18) . . ?
O4 Mo4 O10 81.58(18) . . ?
O15 Mo4 O10 71.82(17) . . ?
O14 Mo4 O10 71.09(14) 3_655 . ?
O5 Mo4 Mo1 134.60(19) . 3_655 ?
O3 Mo4 Mo1 85.24(16) . 3_655 ?
O4 Mo4 Mo1 120.58(13) . 3_655 ?
O15 Mo4 Mo1 34.21(12) . 3_655 ?
O14 Mo4 Mo1 42.84(11) 3_655 3_655 ?
O10 Mo4 Mo1 78.48(10) . 3_655 ?
O5 Mo4 Mo3 133.58(19) . 3_655 ?
O3 Mo4 Mo3 87.00(17) . 3_655 ?
O4 Mo4 Mo3 32.74(12) . 3_655 ?
O15 Mo4 Mo3 122.18(13) . 3_655 ?
O14 Mo4 Mo3 48.39(11) 3_655 3_655 ?
O10 Mo4 Mo3 85.95(11) . 3_655 ?
Mo1 Mo4 Mo3 90.22(2) 3_655 3_655 ?
Mo4 O4 Mo3 114.9(2) . 3_655 ?
N2 C4 N1 108.6(7) . . ?
C6 N4 C13 105.6(6) . . ?
C6 N4 Co1 141.8(5) . . ?
C13 N4 Co1 112.1(4) . . ?
C1 C5 C7 118.6(7) . . ?
C12 N5 C14 124.6(6) . . ?
N4 C6 N6 111.0(6) . . ?
C2 N6 C6 108.7(6) . . ?
C5 C7 C11 120.5(6) . . ?
C5 C7 N3 116.7(6) . . ?
C11 C7 N3 122.7(6) . . ?
O11 C8 N3 122.4(6) . . ?
O11 C8 C13 117.8(6) . . ?
N3 C8 C13 119.8(6) . . ?
C12 O9 Co1 113.4(4) . 4_666 ?
C3 C9 N2 108.7(6) . . ?
C3 C9 C12 133.7(7) . . ?
N2 C9 C12 117.5(6) . . ?
Mo1 O10 Mo2 109.6(2) . . ?
Mo1 O10 Mo4 111.48(18) . . ?
Mo2 O10 Mo4 105.23(19) . . ?
C1 C10 C14 119.2(7) . . ?
C8 O11 Co1 115.3(4) . . ?
C14 C11 C7 119.2(6) . . ?
O9 C12 N5 124.3(6) . . ?
O9 C12 C9 118.3(7) . . ?
N5 C12 C9 117.3(6) . . ?
Mo2 O13 Mo3 117.9(2) . . ?
C2 C13 N4 108.9(6) . . ?
C2 C13 C8 134.8(6) . . ?
N4 C13 C8 116.3(6) . . ?
C10 C14 C11 121.1(7) . . ?
C10 C14 N5 121.1(6) . . ?
C11 C14 N5 117.9(6) . . ?
Mo1 O14 Mo2 91.45(15) . . ?
Mo1 O14 Mo4 90.67(16) . 3_655 ?
Mo2 O14 Mo4 162.89(19) . 3_655 ?
Mo1 O14 Mo1 104.19(17) . 3_655 ?
Mo2 O14 Mo1 97.93(15) . 3_655 ?
Mo4 O14 Mo1 98.00(14) 3_655 3_655 ?
Mo1 O14 Mo3 164.35(19) . . ?
Mo2 O14 Mo3 88.01(15) . . ?
Mo4 O14 Mo3 85.40(14) 3_655 . ?
Mo1 O14 Mo3 91.37(14) 3_655 . ?
Mo1 O15 Mo4 110.7(2) 3_655 . ?
Mo1 O15 Mo2 109.58(19) 3_655 . ?
Mo4 O15 Mo2 103.38(18) . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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 1571492'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-08 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            'C42 H36 Co2 Mo8 N18 O42'
_chemical_formula_weight         2350.27

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.611(3)
_cell_length_b                   21.802(3)
_cell_length_c                   20.201(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.279(3)
_cell_angle_gamma                90
_cell_volume                     7349.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2955
_cell_measurement_theta_min      1.220
_cell_measurement_theta_max      25.109

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             4560
_exptl_transmission_factor_min   0.767
_exptl_transmission_factor_max   0.821
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.864
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42162
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.220
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_full        25.109
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13013
_reflns_number_gt                7841
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13013
_refine_ls_number_parameters     1009
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.010
_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 0.86364(4) 0.48740(4) 0.33072(4) 0.02819(19) Uani 1 1 d . . . . .
Co1 Co 0.36376(6) 0.24623(6) 0.43661(6) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.6225(6) -0.0160(5) 0.6162(5) 0.047(3) Uani 1 1 d . . . . .
H1A H 0.6693 -0.0387 0.6304 0.057 Uiso 1 1 calc R U . . .
O1 O 0.6797(3) 0.1750(3) 0.6335(3) 0.0357(15) Uani 1 1 d . . . . .
O1W O 0.2322(8) 0.2635(6) 0.1264(8) 0.189(6) Uani 1 1 d . . . . .
N1 N 0.8746(4) 0.4254(3) 0.7022(4) 0.0389(19) Uani 1 1 d . . . . .
H1B H 0.9086 0.4534 0.7266 0.047 Uiso 1 1 calc R U . . .
Mo2 Mo 0.96293(4) -0.02088(3) 0.56499(4) 0.02351(17) Uani 1 1 d . . . . .
O2 O 0.6965(3) 0.2925(3) 0.5535(3) 0.0324(14) Uani 1 1 d . . . . .
N2 N 0.8027(4) 0.3420(3) 0.6792(3) 0.0308(17) Uani 1 1 d . . . . .
O2W O 1.0146(7) 0.2153(6) 0.3335(7) 0.159(5) Uani 1 1 d . . . . .
C2 C 0.5546(5) 0.3262(4) 0.2656(5) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.5214 0.3165 0.2166 0.050 Uiso 1 1 calc R U . . .
Co2 Co 0.74337(6) 0.26027(5) 0.66811(6) 0.0305(3) Uani 1 1 d . . . . .
Mo3 Mo 0.82181(4) 0.55524(4) 0.45891(4) 0.02805(19) Uani 1 1 d . . . . .
N3 N 0.2812(4) 0.2118(4) 0.4671(4) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.4289(3) 0.1705(3) 0.5058(3) 0.0389(15) Uani 1 1 d . . . . .
O3W O 0.3887(4) 0.2519(4) 0.1437(4) 0.078(2) Uani 1 1 d . . . . .
C3 C 0.7264(5) 0.3416(4) 0.5479(4) 0.029(2) Uani 1 1 d . . . . .
Mo4 Mo 1.01890(4) 0.57603(3) 0.47319(4) 0.02477(18) Uani 1 1 d . . . . .
O4 O 0.4536(3) 0.2626(3) 0.4024(3) 0.0380(16) Uani 1 1 d . . . . .
N4 N 0.3228(4) 0.1931(3) 0.3400(4) 0.0339(18) Uani 1 1 d . . . . .
O4W O 0.6471(5) 0.3275(4) 0.9447(4) 0.084(3) Uani 1 1 d . . . . .
C4 C 0.7865(4) 0.3713(4) 0.6144(4) 0.029(2) Uani 1 1 d . . . . .
Mo5 Mo 0.95443(4) 0.58385(4) 0.64392(4) 0.0338(2) Uani 1 1 d . . . . .
O5 O 0.4101(3) 0.3111(3) 0.5259(3) 0.0327(14) Uani 1 1 d . . . . .
N5 N 0.3017(4) 0.3250(4) 0.3857(4) 0.0370(19) Uani 1 1 d . . . . .
O5W O 0.6709(7) 0.0397(7) 0.1810(8) 0.219(7) Uani 1 1 d . . . . .
C5 C 0.3410(5) 0.1640(4) 0.2436(5) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.3621 0.1595 0.2098 0.057 Uiso 1 1 calc R U . . .
Mo6 Mo 0.95715(4) 0.12707(4) 0.49140(4) 0.02961(19) Uani 1 1 d . . . . .
N6 N 0.4097(4) 0.0823(4) 0.5562(4) 0.047(2) Uani 1 1 d . . . . .
H6B H 0.3761 0.0641 0.5681 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6663(5) 0.3805(4) 0.3544(4) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.7078 0.4085 0.3655 0.048 Uiso 1 1 calc R U . . .
O6 O 0.6554(3) 0.3043(3) 0.6909(3) 0.0339(15) Uani 1 1 d . . . . .
O6W O 0.0654(7) 0.1461(6) 0.2467(8) 0.194(6) Uani 1 1 d . . . . .
Mo7 Mo 1.12464(4) 0.05727(4) 0.62336(4) 0.03037(19) Uani 1 1 d . . . . .
O7 O 0.8577(3) 0.1130(3) 0.4919(3) 0.0368(15) Uani 1 1 d . . . . .
N7 N 0.4022(4) 0.4110(3) 0.5536(4) 0.042(2) Uani 1 1 d . . . . .
H7B H 0.3816 0.4456 0.5341 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2432(7) 0.1288(6) 0.5088(8) 0.096(5) Uani 1 1 d . . . . .
H7A H 0.2433 0.0914 0.5310 0.115 Uiso 1 1 calc R U . . .
O7W O 0.4135(9) 0.5324(6) 0.4855(9) 0.213(6) Uani 1 1 d . . . . .
Mo8 Mo 0.79108(4) 0.04902(4) 0.43211(4) 0.0371(2) Uani 1 1 d . . . . .
O8 O 0.7107(3) 0.0491(3) 0.4509(4) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.6668(5) 0.3025(4) 0.7559(5) 0.032(2) Uani 1 1 d . . . . .
O8W O 0.0757(11) 0.2683(7) 0.5059(13) 0.313(13) Uani 1 1 d . . . . .
N8 N 0.4770(4) 0.2587(3) 0.3007(3) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.4612 0.2420 0.2579 0.046 Uiso 1 1 calc R U . . .
O9 O 1.0070(3) 0.0611(3) 0.5938(3) 0.0284(13) Uani 1 1 d . . . . .
N9 N 0.7087(4) 0.3697(3) 0.4837(4) 0.0382(19) Uani 1 1 d . . . . .
H9B H 0.7347 0.4031 0.4874 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8553(5) 0.3771(5) 0.7306(5) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.8765 0.3690 0.7809 0.049 Uiso 1 1 calc R U . . .
O9W O 0.1025(11) 0.2476(11) 0.1902(14) 0.433(19) Uani 1 1 d . . . . .
C10 C 0.4380(5) 0.2422(4) 0.3395(5) 0.030(2) Uani 1 1 d . . . . .
N10 N 0.6201(4) 0.3306(3) 0.7813(3) 0.0312(17) Uani 1 1 d . . . . .
H10A H 0.6283 0.3225 0.8258 0.037 Uiso 1 1 calc R U . . .
O10 O 1.2074(3) 0.0331(3) 0.5986(3) 0.0337(15) Uani 1 1 d . . . . .
O10W O 0.565(2) 0.569(2) 0.645(3) 0.72(3) Uani 1 1 d . U . . .
C11 C 0.5411(5) 0.3004(4) 0.3217(4) 0.030(2) Uani 1 1 d . . . . .
O11 O 0.8749(3) 0.5438(3) 0.5663(3) 0.0325(14) Uani 1 1 d . . . . .
N11 N 0.2331(5) 0.4049(4) 0.3241(4) 0.060(3) Uani 1 1 d . . . . .
H19B H 0.2001 0.4269 0.2882 0.072 Uiso 1 1 calc R U . . .
O12 O 0.9303(3) 0.0267(2) 0.4496(3) 0.0238(12) Uani 1 1 d . . . . .
C12 C 0.5579(4) 0.3727(4) 0.7404(4) 0.031(2) Uani 1 1 d . . . . .
N12 N 0.9281(5) 0.1467(5) 0.6650(4) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.9747 0.1364 0.6696 0.068 Uiso 1 1 calc R U . . .
O13 O 0.9952(3) -0.0561(2) 0.6475(3) 0.0301(13) Uani 1 1 d . . . . .
N13 N 0.8291(4) 0.2036(4) 0.6587(4) 0.0394(19) Uani 1 1 d . . . . .
C13 C 0.6246(5) 0.0476(4) 0.6133(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.6538(5) 0.3534(4) 0.4099(4) 0.030(2) Uani 1 1 d . . . . .
O14 O 0.9328(4) 0.6590(3) 0.6422(4) 0.0596(19) Uani 1 1 d . . . . .
N14 N 0.1801(5) 0.1693(5) 0.4761(6) 0.096(4) Uani 1 1 d . . . . .
H14A H 0.1322 0.1636 0.4709 0.116 Uiso 1 1 calc R U . . .
O15 O 1.1505(3) 0.1305(3) 0.6493(3) 0.0486(17) Uani 1 1 d . . . . .
C15 C 0.5563(5) 0.0822(4) 0.5929(5) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.5580 0.1247 0.5905 0.051 Uiso 1 1 calc R U . . .
N15 N 0.8295(4) 0.2181(4) 0.8981(4) 0.043(2) Uani 1 1 d . . . . .
H15B H 0.8607 0.2038 0.9410 0.052 Uiso 1 1 calc R U . . .
O16 O 0.8639(3) -0.0010(3) 0.5418(3) 0.0323(14) Uani 1 1 d . . . . .
C16 C 0.8366(5) 0.2079(4) 0.8359(5) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.8754 0.1831 0.8324 0.049 Uiso 1 1 calc R U . . .
N16 N 0.7804(4) 0.2383(3) 0.7799(4) 0.0302(17) Uani 1 1 d . . . . .
O17 O 0.9296(3) 0.1580(3) 0.4071(3) 0.0404(15) Uani 1 1 d . . . . .
C17 C 0.7651(4) 0.2547(4) 0.8821(4) 0.032(2) Uani 1 1 d . . . . .
H17A H 0.7454 0.2686 0.9145 0.038 Uiso 1 1 calc R U . . .
N17 N 0.2754(4) 0.1364(4) 0.2414(4) 0.047(2) Uani 1 1 d . . . . .
H17B H 0.2451 0.1110 0.2082 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7352(5) 0.2668(4) 0.8088(4) 0.030(2) Uani 1 1 d . . . . .
N18 N 0.7003(4) 0.0730(4) 0.6297(4) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.7370 0.0467 0.6355 0.054 Uiso 1 1 calc R U . . .
O18 O 1.0850(3) 0.5210(2) 0.5402(3) 0.0284(13) Uani 1 1 d . . . . .
O19 O 0.9798(3) 0.5463(3) 0.3831(3) 0.0329(14) Uani 1 1 d . . . . .
C19 C 0.2655(5) 0.1551(4) 0.2995(5) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.2237 0.1429 0.3099 0.049 Uiso 1 1 calc R U . . .
O20 O 1.1517(3) 0.0182(3) 0.7036(3) 0.0376(15) Uani 1 1 d . . . . .
C20 C 0.9037(5) 0.2040(5) 0.6674(5) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.9347 0.2390 0.6742 0.060 Uiso 1 1 calc R U . . .
O21 O 1.0615(3) 0.0910(2) 0.5017(3) 0.0264(13) Uani 1 1 d . . . . .
C21 C 0.4411(5) 0.4594(4) 0.6695(5) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.4016 0.4885 0.6453 0.056 Uiso 1 1 calc R U . . .
O22 O 0.7602(3) 0.0830(3) 0.3490(3) 0.0500(17) Uani 1 1 d . . . . .
C22 C 0.5464(5) 0.4209(5) 0.7796(5) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.5784 0.4242 0.8301 0.063 Uiso 1 1 calc R U . . .
O23 O 0.8220(3) 0.5550(2) 0.3643(3) 0.0272(13) Uani 1 1 d . . . . .
C23 C 0.5107(4) 0.3673(4) 0.6662(4) 0.031(2) Uani 1 1 d . . . . .
H23A H 0.5170 0.3344 0.6400 0.037 Uiso 1 1 calc R U . . .
O24 O 0.9933(4) 0.1863(3) 0.5515(3) 0.0475(17) Uani 1 1 d . . . . .
C24 C 0.8308(5) 0.4227(4) 0.6269(4) 0.034(2) Uani 1 1 d . . . . .
H24A H 0.8316 0.4504 0.5922 0.041 Uiso 1 1 calc R U . . .
O25 O 0.8468(3) 0.5134(3) 0.2461(3) 0.0438(16) Uani 1 1 d . . . . .
C25 C 0.8069(5) 0.1427(4) 0.6512(4) 0.035(2) Uani 1 1 d . . . . .
O26 O 1.0760(3) 0.6384(3) 0.4779(3) 0.0399(16) Uani 1 1 d . . . . .
C26 C 0.3860(5) 0.1363(4) 0.5214(5) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.3703(5) 0.1999(4) 0.3047(4) 0.032(2) Uani 1 1 d . . . . .
O27 O 0.7542(3) 0.4994(3) 0.4487(3) 0.0421(16) Uani 1 1 d . . . . .
O28 O 1.0552(3) 0.5764(3) 0.6514(3) 0.0346(14) Uani 1 1 d . . . . .
C28 C 0.3041(5) 0.1556(5) 0.5014(5) 0.046(3) Uani 1 1 d . . . . .
C29 C 0.5910(4) 0.3132(4) 0.3947(4) 0.029(2) Uani 1 1 d . . . . .
H29A H 0.5826 0.2954 0.4325 0.035 Uiso 1 1 calc R U . . .
O29 O 0.9539(4) 0.5533(3) 0.7205(3) 0.0556(19) Uani 1 1 d . . . . .
O30 O 0.7886(3) 0.4374(3) 0.3115(3) 0.0462(17) Uani 1 1 d . . . . .
C30 C 0.4836(5) 0.0513(4) 0.5757(4) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.7714(3) 0.6215(3) 0.4511(3) 0.0484(17) Uani 1 1 d . . . . .
C31 C 0.4815(6) -0.0125(4) 0.5779(5) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.4334 -0.0328 0.5661 0.052 Uiso 1 1 calc R U . . .
O32 O 0.9402(3) 0.6019(3) 0.4939(3) 0.0325(14) Uani 1 1 d . . . . .
C32 C 0.2060(7) 0.2195(5) 0.4536(6) 0.070(3) Uani 1 1 d . . . . .
H32A H 0.1753 0.2541 0.4319 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2470(6) 0.3451(5) 0.3222(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.2210 0.3206 0.2806 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2814(5) 0.4246(5) 0.3945(5) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.2844 0.4640 0.4131 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3237(5) 0.3747(4) 0.4312(4) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.4527(5) 0.4120(4) 0.6303(4) 0.032(2) Uani 1 1 d . . . . .
C37 C 0.5509(6) -0.0447(5) 0.5978(5) 0.051(3) Uani 1 1 d . . . . .
H37A H 0.5495 -0.0873 0.5989 0.061 Uiso 1 1 calc R U . . .
C38 C 0.4876(6) 0.4638(5) 0.7437(5) 0.064(3) Uani 1 1 d . . . . .
H38A H 0.4796 0.4958 0.7701 0.077 Uiso 1 1 calc R U . . .
C39 C 0.3822(4) 0.3635(4) 0.5076(4) 0.029(2) Uani 1 1 d . . . . .
C40 C 0.8688(5) 0.1083(5) 0.6544(4) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.8696 0.0659 0.6499 0.050 Uiso 1 1 calc R U . . .
C41 C 0.6169(5) 0.3658(5) 0.2829(4) 0.047(3) Uani 1 1 d . . . . .
H41A H 0.6260 0.3832 0.2452 0.056 Uiso 1 1 calc R U . . .
C42 C 0.7240(5) 0.1320(4) 0.6378(4) 0.033(2) Uani 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 O30 1.676(6) . ?
Mo1 O25 1.693(5) . ?
Mo1 O23 1.924(5) . ?
Mo1 O28 1.965(5) 3_766 ?
Mo1 O19 2.328(5) . ?
Mo1 O18 2.353(5) 3_766 ?
Co1 N3 2.035(7) . ?
Co1 N5 2.072(7) . ?
Co1 N4 2.101(7) . ?
Co1 O4 2.104(5) . ?
Co1 O5 2.150(5) . ?
Co1 O3 2.156(6) . ?
C1 C37 1.366(12) . ?
C1 C13 1.390(12) . ?
O1 C42 1.224(10) . ?
O1 Co2 2.149(6) . ?
N1 C9 1.322(11) . ?
N1 C24 1.372(10) . ?
Mo2 O13 1.686(5) . ?
Mo2 O16 1.743(5) . ?
Mo2 O9 1.946(5) . ?
Mo2 O21 1.953(5) 3_756 ?
Mo2 O12 2.139(5) 3_756 ?
Mo2 O12 2.372(5) . ?
Mo2 Mo7 3.1952(10) . ?
O2 C3 1.235(9) . ?
O2 Co2 2.196(5) . ?
N2 C9 1.313(10) . ?
N2 C4 1.365(9) . ?
N2 Co2 2.055(7) . ?
C2 C41 1.363(12) . ?
C2 C11 1.384(11) . ?
Co2 N13 2.092(7) . ?
Co2 N16 2.104(7) . ?
Co2 O6 2.117(5) . ?
Mo3 O31 1.691(6) . ?
Mo3 O27 1.697(6) . ?
Mo3 O23 1.912(5) . ?
Mo3 O11 1.962(5) . ?
Mo3 O32 2.238(5) . ?
Mo3 O18 2.397(5) 3_766 ?
N3 C32 1.313(11) . ?
N3 C28 1.378(12) . ?
O3 C26 1.231(9) . ?
C3 N9 1.337(10) . ?
C3 C4 1.464(11) . ?
Mo4 O26 1.702(5) . ?
Mo4 O19 1.758(5) . ?
Mo4 O32 1.784(5) . ?
Mo4 O18 1.820(5) . ?
O4 C10 1.252(9) . ?
N4 C19 1.311(10) . ?
N4 C27 1.367(10) . ?
C4 C24 1.349(11) . ?
Mo5 O14 1.685(7) . ?
Mo5 O29 1.689(6) . ?
Mo5 O28 1.822(5) . ?
Mo5 O11 1.832(5) . ?
O5 C39 1.241(10) . ?
N5 C33 1.311(10) . ?
N5 C35 1.362(10) . ?
C5 N17 1.345(10) . ?
C5 C27 1.356(11) . ?
Mo6 O17 1.687(5) . ?
Mo6 O24 1.694(6) . ?
Mo6 O7 1.881(5) . ?
Mo6 O21 2.019(5) . ?
Mo6 O12 2.318(5) . ?
Mo6 O9 2.347(5) . ?
N6 C26 1.343(11) . ?
N6 C30 1.422(11) . ?
C6 C41 1.364(11) . ?
C6 C14 1.375(11) . ?
O6 C8 1.236(9) . ?
Mo7 O15 1.682(6) . ?
Mo7 O20 1.699(5) . ?
Mo7 O10 1.892(5) . ?
Mo7 O9 2.000(5) . ?
Mo7 O12 2.288(5) 3_756 ?
Mo7 O21 2.324(5) . ?
O7 Mo8 1.901(6) . ?
N7 C39 1.330(10) . ?
N7 C36 1.412(10) . ?
C7 C28 1.342(13) . ?
C7 N14 1.382(14) . ?
Mo8 O22 1.686(6) . ?
Mo8 O8 1.698(6) . ?
Mo8 O10 1.899(6) 3_756 ?
Mo8 O16 2.298(5) . ?
Mo8 O12 2.502(5) . ?
C8 N10 1.336(10) . ?
C8 C18 1.471(11) . ?
N8 C10 1.332(10) . ?
N8 C11 1.407(10) . ?
N9 C14 1.429(9) . ?
C10 C27 1.467(11) . ?
N10 C12 1.420(10) . ?
O10 Mo8 1.899(6) 3_756 ?
C11 C29 1.378(10) . ?
N11 C33 1.332(13) . ?
N11 C34 1.372(11) . ?
O12 Mo2 2.139(5) 3_756 ?
O12 Mo7 2.288(5) 3_756 ?
C12 C23 1.366(10) . ?
C12 C22 1.388(11) . ?
N12 C40 1.324(11) . ?
N12 C20 1.339(12) . ?
N13 C20 1.319(10) . ?
N13 C25 1.379(11) . ?
C13 C15 1.374(12) . ?
C13 N18 1.410(11) . ?
C14 C29 1.383(10) . ?
N14 C32 1.352(13) . ?
C15 C30 1.409(12) . ?
N15 C16 1.338(10) . ?
N15 C17 1.355(10) . ?
C16 N16 1.328(10) . ?
N16 C18 1.367(10) . ?
C17 C18 1.356(10) . ?
N17 C19 1.330(10) . ?
N18 C42 1.348(11) . ?
O18 Mo1 2.353(5) 3_766 ?
O18 Mo3 2.397(5) 3_766 ?
O21 Mo2 1.953(5) 3_756 ?
C21 C38 1.362(11) . ?
C21 C36 1.376(11) . ?
C22 C38 1.377(12) . ?
C23 C36 1.394(10) . ?
C25 C40 1.353(11) . ?
C25 C42 1.461(11) . ?
C26 C28 1.454(12) . ?
O28 Mo1 1.966(5) 3_766 ?
C30 C31 1.393(12) . ?
C31 C37 1.367(12) . ?
C34 C35 1.354(12) . ?
C35 C39 1.463(10) . ?

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
O30 Mo1 O25 102.8(3) . . ?
O30 Mo1 O23 98.9(3) . . ?
O25 Mo1 O23 100.1(3) . . ?
O30 Mo1 O28 94.4(3) . 3_766 ?
O25 Mo1 O28 101.9(3) . 3_766 ?
O23 Mo1 O28 151.0(2) . 3_766 ?
O30 Mo1 O19 167.2(2) . . ?
O25 Mo1 O19 89.6(2) . . ?
O23 Mo1 O19 81.7(2) . . ?
O28 Mo1 O19 79.9(2) 3_766 . ?
O30 Mo1 O18 95.4(2) . 3_766 ?
O25 Mo1 O18 161.3(2) . 3_766 ?
O23 Mo1 O18 72.44(19) . 3_766 ?
O28 Mo1 O18 80.7(2) 3_766 3_766 ?
O19 Mo1 O18 72.52(18) . 3_766 ?
N3 Co1 N5 97.3(3) . . ?
N3 Co1 N4 93.7(3) . . ?
N5 Co1 N4 95.9(3) . . ?
N3 Co1 O4 168.1(3) . . ?
N5 Co1 O4 92.6(3) . . ?
N4 Co1 O4 78.6(2) . . ?
N3 Co1 O5 93.7(3) . . ?
N5 Co1 O5 78.4(2) . . ?
N4 Co1 O5 171.1(2) . . ?
O4 Co1 O5 94.8(2) . . ?
N3 Co1 O3 78.7(3) . . ?
N5 Co1 O3 170.7(3) . . ?
N4 Co1 O3 92.8(2) . . ?
O4 Co1 O3 92.4(2) . . ?
O5 Co1 O3 93.3(2) . . ?
C37 C1 C13 119.2(9) . . ?
C42 O1 Co2 112.4(5) . . ?
C9 N1 C24 107.8(7) . . ?
O13 Mo2 O16 104.5(2) . . ?
O13 Mo2 O9 101.8(2) . . ?
O16 Mo2 O9 96.2(2) . . ?
O13 Mo2 O21 101.4(2) . 3_756 ?
O16 Mo2 O21 96.5(2) . 3_756 ?
O9 Mo2 O21 149.8(2) . 3_756 ?
O13 Mo2 O12 99.3(2) . 3_756 ?
O16 Mo2 O12 156.1(2) . 3_756 ?
O9 Mo2 O12 78.6(2) . 3_756 ?
O21 Mo2 O12 78.75(19) 3_756 3_756 ?
O13 Mo2 O12 174.3(2) . . ?
O16 Mo2 O12 81.2(2) . . ?
O9 Mo2 O12 77.45(19) . . ?
O21 Mo2 O12 77.54(19) 3_756 . ?
O12 Mo2 O12 74.94(18) 3_756 . ?
O13 Mo2 Mo7 90.74(18) . . ?
O16 Mo2 Mo7 132.69(19) . . ?
O9 Mo2 Mo7 36.50(15) . . ?
O21 Mo2 Mo7 124.42(14) 3_756 . ?
O12 Mo2 Mo7 45.70(13) 3_756 . ?
O12 Mo2 Mo7 85.36(12) . . ?
C3 O2 Co2 113.0(5) . . ?
C9 N2 C4 104.9(7) . . ?
C9 N2 Co2 140.2(6) . . ?
C4 N2 Co2 114.9(5) . . ?
C41 C2 C11 119.4(8) . . ?
N2 Co2 N13 97.3(3) . . ?
N2 Co2 N16 100.1(3) . . ?
N13 Co2 N16 93.6(3) . . ?
N2 Co2 O6 90.8(2) . . ?
N13 Co2 O6 169.1(3) . . ?
N16 Co2 O6 77.7(2) . . ?
N2 Co2 O1 167.9(2) . . ?
N13 Co2 O1 78.0(3) . . ?
N16 Co2 O1 91.4(2) . . ?
O6 Co2 O1 95.5(2) . . ?
N2 Co2 O2 77.3(2) . . ?
N13 Co2 O2 93.2(2) . . ?
N16 Co2 O2 173.0(2) . . ?
O6 Co2 O2 95.7(2) . . ?
O1 Co2 O2 91.7(2) . . ?
O31 Mo3 O27 104.4(3) . . ?
O31 Mo3 O23 99.0(3) . . ?
O27 Mo3 O23 101.9(2) . . ?
O31 Mo3 O11 101.5(3) . . ?
O27 Mo3 O11 91.5(2) . . ?
O23 Mo3 O11 151.9(2) . . ?
O31 Mo3 O32 94.0(3) . . ?
O27 Mo3 O32 159.8(2) . . ?
O23 Mo3 O32 83.1(2) . . ?
O11 Mo3 O32 76.4(2) . . ?
O31 Mo3 O18 164.3(2) . 3_766 ?
O27 Mo3 O18 90.0(2) . 3_766 ?
O23 Mo3 O18 71.58(19) . 3_766 ?
O11 Mo3 O18 84.0(2) . 3_766 ?
O32 Mo3 O18 72.86(18) . 3_766 ?
C32 N3 C28 106.5(8) . . ?
C32 N3 Co1 140.1(7) . . ?
C28 N3 Co1 111.9(6) . . ?
C26 O3 Co1 112.8(6) . . ?
O2 C3 N9 124.0(8) . . ?
O2 C3 C4 119.3(7) . . ?
N9 C3 C4 116.6(8) . . ?
O26 Mo4 O19 108.3(3) . . ?
O26 Mo4 O32 107.0(3) . . ?
O19 Mo4 O32 110.7(2) . . ?
O26 Mo4 O18 106.6(2) . . ?
O19 Mo4 O18 111.2(2) . . ?
O32 Mo4 O18 112.9(2) . . ?
C10 O4 Co1 114.4(5) . . ?
C19 N4 C27 106.1(7) . . ?
C19 N4 Co1 142.1(6) . . ?
C27 N4 Co1 111.9(5) . . ?
C24 C4 N2 110.6(7) . . ?
C24 C4 C3 134.0(8) . . ?
N2 C4 C3 115.4(8) . . ?
O14 Mo5 O29 107.7(3) . . ?
O14 Mo5 O28 108.4(3) . . ?
O29 Mo5 O28 108.2(3) . . ?
O14 Mo5 O11 110.6(3) . . ?
O29 Mo5 O11 105.4(3) . . ?
O28 Mo5 O11 116.2(2) . . ?
C39 O5 Co1 113.3(5) . . ?
C33 N5 C35 105.4(8) . . ?
C33 N5 Co1 141.6(7) . . ?
C35 N5 Co1 112.9(5) . . ?
N17 C5 C27 106.2(8) . . ?
O17 Mo6 O24 105.4(3) . . ?
O17 Mo6 O7 102.2(2) . . ?
O24 Mo6 O7 101.5(3) . . ?
O17 Mo6 O21 96.3(2) . . ?
O24 Mo6 O21 99.5(2) . . ?
O7 Mo6 O21 147.1(2) . . ?
O17 Mo6 O12 95.1(2) . . ?
O24 Mo6 O12 158.9(2) . . ?
O7 Mo6 O12 78.1(2) . . ?
O21 Mo6 O12 73.29(18) . . ?
O17 Mo6 O9 163.7(2) . . ?
O24 Mo6 O9 87.6(2) . . ?
O7 Mo6 O9 84.3(2) . . ?
O21 Mo6 O9 71.55(18) . . ?
O12 Mo6 O9 71.37(17) . . ?
C26 N6 C30 127.9(8) . . ?
C41 C6 C14 119.0(8) . . ?
C8 O6 Co2 115.6(5) . . ?
O15 Mo7 O20 104.8(3) . . ?
O15 Mo7 O10 101.1(3) . . ?
O20 Mo7 O10 100.4(2) . . ?
O15 Mo7 O9 100.2(3) . . ?
O20 Mo7 O9 97.4(2) . . ?
O10 Mo7 O9 147.6(2) . . ?
O15 Mo7 O12 160.8(2) . 3_756 ?
O20 Mo7 O12 94.1(2) . 3_756 ?
O10 Mo7 O12 77.9(2) . 3_756 ?
O9 Mo7 O12 73.97(19) . 3_756 ?
O15 Mo7 O21 88.3(2) . . ?
O20 Mo7 O21 164.8(2) . . ?
O10 Mo7 O21 84.16(19) . . ?
O9 Mo7 O21 72.37(18) . . ?
O12 Mo7 O21 72.51(18) 3_756 . ?
O15 Mo7 Mo2 135.5(2) . . ?
O20 Mo7 Mo2 85.25(18) . . ?
O10 Mo7 Mo2 119.85(17) . . ?
O9 Mo7 Mo2 35.36(16) . . ?
O12 Mo7 Mo2 41.97(12) 3_756 . ?
O21 Mo7 Mo2 79.96(12) . . ?
Mo6 O7 Mo8 118.9(3) . . ?
C39 N7 C36 128.5(7) . . ?
C28 C7 N14 104.4(10) . . ?
O22 Mo8 O8 106.0(3) . . ?
O22 Mo8 O10 97.9(3) . 3_756 ?
O8 Mo8 O10 102.5(3) . 3_756 ?
O22 Mo8 O7 98.6(3) . . ?
O8 Mo8 O7 104.4(3) . . ?
O10 Mo8 O7 143.0(2) 3_756 . ?
O22 Mo8 O16 164.7(2) . . ?
O8 Mo8 O16 89.3(3) . . ?
O10 Mo8 O16 77.3(2) 3_756 . ?
O7 Mo8 O16 78.2(2) . . ?
O22 Mo8 O12 95.8(2) . . ?
O8 Mo8 O12 158.1(3) . . ?
O10 Mo8 O12 72.46(18) 3_756 . ?
O7 Mo8 O12 73.12(19) . . ?
O16 Mo8 O12 68.89(17) . . ?
O6 C8 N10 123.9(7) . . ?
O6 C8 C18 118.4(8) . . ?
N10 C8 C18 117.7(7) . . ?
C10 N8 C11 127.3(7) . . ?
Mo2 O9 Mo7 108.1(2) . . ?
Mo2 O9 Mo6 110.4(2) . . ?
Mo7 O9 Mo6 104.0(2) . . ?
C3 N9 C14 130.8(7) . . ?
N2 C9 N1 111.8(7) . . ?
O4 C10 N8 124.1(7) . . ?
O4 C10 C27 118.2(7) . . ?
N8 C10 C27 117.7(7) . . ?
C8 N10 C12 125.0(7) . . ?
Mo7 O10 Mo8 118.7(3) . 3_756 ?
C29 C11 C2 120.8(8) . . ?
C29 C11 N8 122.3(7) . . ?
C2 C11 N8 116.8(7) . . ?
Mo5 O11 Mo3 134.9(3) . . ?
C33 N11 C34 106.8(8) . . ?
Mo2 O12 Mo7 92.33(19) 3_756 3_756 ?
Mo2 O12 Mo6 92.44(18) 3_756 . ?
Mo7 O12 Mo6 162.3(2) 3_756 . ?
Mo2 O12 Mo2 105.06(18) 3_756 . ?
Mo7 O12 Mo2 97.46(19) 3_756 . ?
Mo6 O12 Mo2 97.75(18) . . ?
Mo2 O12 Mo8 163.6(2) 3_756 . ?
Mo7 O12 Mo8 85.72(15) 3_756 . ?
Mo6 O12 Mo8 84.91(16) . . ?
Mo2 O12 Mo8 91.30(16) . . ?
C23 C12 C22 120.2(8) . . ?
C23 C12 N10 123.1(8) . . ?
C22 C12 N10 116.7(7) . . ?
C40 N12 C20 108.9(8) . . ?
C20 N13 C25 105.6(8) . . ?
C20 N13 Co2 141.6(7) . . ?
C25 N13 Co2 112.0(6) . . ?
C15 C13 C1 121.4(9) . . ?
C15 C13 N18 123.4(9) . . ?
C1 C13 N18 115.1(8) . . ?
C6 C14 C29 121.5(7) . . ?
C6 C14 N9 116.2(7) . . ?
C29 C14 N9 122.3(7) . . ?
C32 N14 C7 108.9(9) . . ?
C13 C15 C30 118.1(9) . . ?
C16 N15 C17 108.5(7) . . ?
Mo2 O16 Mo8 118.6(2) . . ?
N16 C16 N15 110.4(8) . . ?
C16 N16 C18 105.3(7) . . ?
C16 N16 Co2 141.9(6) . . ?
C18 N16 Co2 112.6(5) . . ?
N15 C17 C18 105.5(7) . . ?
C19 N17 C5 108.2(7) . . ?
C17 C18 N16 110.2(7) . . ?
C17 C18 C8 134.4(8) . . ?
N16 C18 C8 115.3(7) . . ?
C42 N18 C13 130.0(8) . . ?
Mo4 O18 Mo1 133.3(3) . 3_766 ?
Mo4 O18 Mo3 135.3(3) . 3_766 ?
Mo1 O18 Mo3 90.01(17) 3_766 3_766 ?
Mo4 O19 Mo1 123.3(3) . . ?
N4 C19 N17 110.7(8) . . ?
N13 C20 N12 110.0(10) . . ?
Mo2 O21 Mo6 108.3(2) 3_756 . ?
Mo2 O21 Mo7 109.7(2) 3_756 . ?
Mo6 O21 Mo7 104.2(2) . . ?
C38 C21 C36 120.1(8) . . ?
C38 C22 C12 120.1(8) . . ?
Mo3 O23 Mo1 122.3(3) . . ?
C12 C23 C36 119.0(8) . . ?
C4 C24 N1 104.9(7) . . ?
C40 C25 N13 108.6(8) . . ?
C40 C25 C42 136.7(9) . . ?
N13 C25 C42 114.5(8) . . ?
O3 C26 N6 124.4(9) . . ?
O3 C26 C28 118.2(9) . . ?
N6 C26 C28 117.4(8) . . ?
C5 C27 N4 108.8(7) . . ?
C5 C27 C10 135.4(9) . . ?
N4 C27 C10 115.8(7) . . ?
Mo5 O28 Mo1 139.2(3) . 3_766 ?
C7 C28 N3 110.7(9) . . ?
C7 C28 C26 132.6(11) . . ?
N3 C28 C26 116.7(8) . . ?
C11 C29 C14 118.0(7) . . ?
C31 C30 C15 120.5(9) . . ?
C31 C30 N6 116.4(8) . . ?
C15 C30 N6 123.2(8) . . ?
C37 C31 C30 119.1(9) . . ?
Mo4 O32 Mo3 125.3(3) . . ?
N3 C32 N14 109.4(10) . . ?
N5 C33 N11 112.0(9) . . ?
C35 C34 N11 105.8(9) . . ?
C34 C35 N5 109.9(7) . . ?
C34 C35 C39 133.9(9) . . ?
N5 C35 C39 116.1(8) . . ?
C21 C36 C23 120.5(7) . . ?
C21 C36 N7 116.4(7) . . ?
C23 C36 N7 123.1(7) . . ?
C1 C37 C31 121.7(9) . . ?
C21 C38 C22 120.1(9) . . ?
O5 C39 N7 123.9(7) . . ?
O5 C39 C35 119.1(8) . . ?
N7 C39 C35 117.0(8) . . ?
N12 C40 C25 106.8(9) . . ?
C2 C41 C6 121.2(8) . . ?
O1 C42 N18 123.2(8) . . ?
O1 C42 C25 120.9(8) . . ?
N18 C42 C25 115.9(8) . . ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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 1571493'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-08 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            'C58 H36 Co2 Mo8 N22 O40'
_chemical_formula_weight         2566.47

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.1219(11)
_cell_length_b                   17.2253(11)
_cell_length_c                   27.7704(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.740(2)
_cell_angle_gamma                90
_cell_volume                     8568.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2050
_cell_measurement_theta_min      1.484
_cell_measurement_theta_max      25.147

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             4992
_exptl_transmission_factor_min   0.676
_exptl_transmission_factor_max   0.725
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.608
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24662
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_full        25.147
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7644
_reflns_number_gt                5098
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0468P)²+8.2968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7644
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 -0.37101(3) 0.64651(4) 0.45417(2) 0.02051(16) Uani 1 1 d . . . . .
Co1 Co -0.16230(5) 0.46229(6) 0.68526(3) 0.0196(2) Uani 1 1 d . . . . .
C1 C -0.2242(4) 0.4128(5) 0.5755(3) 0.0309(19) Uani 1 1 d . . . . .
H1A H -0.2511 0.4572 0.5650 0.037 Uiso 1 1 calc R U . . .
O1 O -0.0717(2) 0.5317(3) 0.66614(17) 0.0242(12) Uani 1 1 d . . . . .
N1 N -0.2179(3) 0.5620(3) 0.6555(2) 0.0221(14) Uani 1 1 d . . . . .
O1W O 0.5263(3) 0.3915(4) 0.81517(19) 0.0435(16) Uani 1 1 d . . . . .
Mo2 Mo -0.46793(3) 0.45660(4) 0.55476(2) 0.01453(15) Uani 1 1 d . . . . .
O2 O -0.1006(3) 0.3558(3) 0.69938(16) 0.0254(12) Uani 1 1 d . . . . .
N2 N -0.1838(3) 0.4042(4) 0.6183(2) 0.0249(15) Uani 1 1 d . . . . .
C2 C -0.1075(8) 0.5863(8) 0.4438(9) 0.162(11) Uani 1 1 d . . . . .
Mo3 Mo -0.50212(3) 0.65340(4) 0.54505(2) 0.01833(16) Uani 1 1 d . . . . .
N3 N -0.2211(3) 0.3476(4) 0.5486(2) 0.0296(16) Uani 1 1 d . . . . .
H3D H -0.2436 0.3407 0.5193 0.035 Uiso 1 1 calc R U . . .
C3 C -0.1425(8) 0.5818(10) 0.5008(4) 0.109(6) Uani 1 1 d . . . . .
O3 O -0.1609(4) 0.5790(5) 0.4097(3) 0.069(2) Uani 1 1 d . . . . .
Mo4 Mo -0.36197(3) 0.45726(4) 0.43173(2) 0.01667(15) Uani 1 1 d . . . . .
N4 N 0.2047(3) 0.5318(4) 0.6774(2) 0.0248(15) Uani 1 1 d . . . . .
H4D H 0.2420 0.5186 0.6634 0.030 Uiso 1 1 calc R U . . .
C4 C -0.0275(7) 0.6035(8) 0.3944(5) 0.089(4) Uani 1 1 d . . . . .
O4 O -0.2882(3) 0.6441(3) 0.40623(19) 0.0415(15) Uani 1 1 d . . . . .
N5 N 0.2601(3) 0.4242(4) 0.7895(2) 0.0209(14) Uani 1 1 d . . . . .
C5 C 0.0069(7) 0.6054(8) 0.4930(6) 0.121(6) Uani 1 1 d . . . . .
O5 O -0.4514(2) 0.5462(3) 0.41099(15) 0.0186(11) Uani 1 1 d . . . . .
N6 N -0.0458(3) 0.6465(4) 0.6300(2) 0.0274(15) Uani 1 1 d . . . . .
H6B H -0.0666 0.6891 0.6190 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0000 0.2431(6) 0.7500 0.022(2) Uani 1 2 d S T P . .
H6A H 0.0000 0.2971 0.7500 0.027 Uiso 1 2 calc R U P . .
O6 O -0.3310(3) 0.4704(3) 0.37711(17) 0.0260(12) Uani 1 1 d . . . . .
N7 N -0.0556(9) 0.5909(7) 0.4548(7) 0.182(10) Uani 1 1 d . . . . .
C7 C 0.3399(4) 0.4540(5) 0.7378(3) 0.0298(19) Uani 1 1 d . . . . .
H7A H 0.3598 0.4726 0.7111 0.036 Uiso 1 1 calc R U . . .
O7 O -0.4268(2) 0.5449(3) 0.57317(16) 0.0196(11) Uani 1 1 d . . . . .
O8 O 0.3349(3) 0.3013(4) 0.6817(2) 0.0468(16) Uani 1 1 d . . . . .
N8 N 0.3769(3) 0.4152(4) 0.7767(2) 0.0329(17) Uani 1 1 d . . . . .
H8B H 0.4236 0.4034 0.7813 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1385(4) 0.6952(5) 0.5992(3) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.1586 0.7320 0.5804 0.056 Uiso 1 1 calc R U . . .
O9 O -0.3031(2) 0.3895(3) 0.46132(16) 0.0243(12) Uani 1 1 d . . . . .
N9 N -0.0746(3) 0.2386(4) 0.66797(19) 0.0246(14) Uani 1 1 d . . . . .
H9B H -0.0778 0.2129 0.6412 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0629(4) 0.6975(5) 0.6027(3) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.0324 0.7359 0.5867 0.054 Uiso 1 1 calc R U . . .
C10 C -0.1542(4) 0.3308(4) 0.6184(2) 0.0208(17) Uani 1 1 d . . . . .
O10 O -0.4319(3) 0.7065(3) 0.57678(18) 0.0321(13) Uani 1 1 d . . . . .
N10 N 0.2453(4) 0.2483(5) 0.7179(3) 0.053(2) Uani 1 1 d . . . . .
O11 O 0.1448(3) 0.5041(3) 0.74204(16) 0.0240(12) Uani 1 1 d . . . . .
N11 N -0.2868(3) 0.6432(4) 0.6070(2) 0.0319(16) Uani 1 1 d . . . . .
H11D H -0.3257 0.6662 0.5919 0.038 Uiso 1 1 calc R U . . .
C11 C 0.1834(5) 0.2924(6) 0.6868(3) 0.052(3) Uani 1 1 d . . . . .
O12 O -0.4088(2) 0.3896(3) 0.58387(16) 0.0243(12) Uani 1 1 d . . . . .
C12 C 0.1834(4) 0.6395(5) 0.6230(3) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.2338 0.6377 0.6201 0.043 Uiso 1 1 calc R U . . .
O13 O -0.4450(2) 0.4527(3) 0.48814(15) 0.0163(10) Uani 1 1 d . . . . .
C13 C 0.3153(6) 0.2571(5) 0.7133(3) 0.045(2) Uani 1 1 d . . . . .
O14 O -0.4120(3) 0.7068(3) 0.40880(19) 0.0338(14) Uani 1 1 d . . . . .
C14 C -0.0350(4) 0.2013(4) 0.7103(2) 0.0213(17) Uani 1 1 d . . . . .
O15 O -0.3218(3) 0.7040(3) 0.49604(19) 0.0359(14) Uani 1 1 d . . . . .
C15 C -0.1722(4) 0.6100(4) 0.6330(2) 0.0210(17) Uani 1 1 d . . . . .
O16 O -0.4420(2) 0.3824(3) 0.40720(15) 0.0207(11) Uani 1 1 d . . . . .
C16 C 0.2187(6) 0.1955(6) 0.7548(4) 0.067(3) Uani 1 1 d . . . . .
O17 O -0.3251(2) 0.5446(3) 0.46814(16) 0.0209(11) Uani 1 1 d . . . . .
C17 C 0.1534(4) 0.5855(5) 0.6518(2) 0.0235(17) Uani 1 1 d . . . . .
O18 O -0.4547(2) 0.6272(3) 0.48675(16) 0.0209(11) Uani 1 1 d . . . . .
C18 C 0.0000 0.0815(6) 0.7500 0.033(3) Uani 1 2 d S T P . .
H18A H 0.0000 0.0275 0.7500 0.040 Uiso 1 2 calc R U P . .
O19 O -0.5631(3) 0.7198(3) 0.51678(18) 0.0297(13) Uani 1 1 d . . . . .
C19 C 0.0778(4) 0.5847(4) 0.6553(2) 0.0219(17) Uani 1 1 d . . . . .
H19A H 0.0576 0.5474 0.6737 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2013(4) 0.4995(4) 0.7208(2) 0.0191(16) Uani 1 1 d . . . . .
C21 C -0.0916(4) 0.5927(5) 0.6448(3) 0.0231(17) Uani 1 1 d . . . . .
C22 C -0.1070(4) 0.3087(5) 0.6649(2) 0.0213(17) Uani 1 1 d . . . . .
C23 C -0.1772(4) 0.2952(5) 0.5752(3) 0.0293(19) Uani 1 1 d . . . . .
H23A H -0.1652 0.2455 0.5659 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3274(4) 0.3985(5) 0.8066(3) 0.0275(18) Uani 1 1 d . . . . .
H24A H 0.3393 0.3720 0.8360 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2673(4) 0.4602(4) 0.7457(3) 0.0223(17) Uani 1 1 d . . . . .
C26 C -0.2861(4) 0.5847(5) 0.6390(3) 0.0272(18) Uani 1 1 d . . . . .
H26A H -0.3287 0.5630 0.6483 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0338(4) 0.6415(5) 0.6304(3) 0.0300(19) Uani 1 1 d . . . . .
C28 C 0.3743(6) 0.2143(6) 0.7475(3) 0.057(3) Uani 1 1 d . . . . .
C29 C -0.2150(4) 0.6595(5) 0.6027(3) 0.0305(19) Uani 1 1 d . . . . .
H29A H -0.1984 0.6972 0.5829 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0348(4) 0.1215(5) 0.7095(3) 0.0294(19) Uani 1 1 d . . . . .
H30A H -0.0577 0.0947 0.6822 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O15 1.677(5) . ?
Mo1 O14 1.712(5) . ?
Mo1 O18 1.910(4) . ?
Mo1 O17 1.955(5) . ?
Mo1 O4 2.153(5) . ?
Mo1 O5 2.452(5) . ?
Co1 N2 2.096(6) . ?
Co1 N1 2.096(6) . ?
Co1 N5 2.107(6) 2_556 ?
Co1 O11 2.122(5) 2_556 ?
Co1 O2 2.152(5) . ?
Co1 O1 2.162(5) . ?
C1 N2 1.306(9) . ?
C1 N3 1.355(10) . ?
O1 C21 1.233(8) . ?
N1 C26 1.311(8) . ?
N1 C15 1.383(9) . ?
Mo2 O12 1.693(5) . ?
Mo2 O7 1.737(5) . ?
Mo2 O5 1.862(4) 5_466 ?
Mo2 O13 1.958(4) . ?
Mo2 O18 2.210(5) 5_466 ?
Mo2 O13 2.404(4) 5_466 ?
O2 C22 1.247(8) . ?
N2 C10 1.372(9) . ?
C2 N7 0.946(15) . ?
C2 O3 1.255(17) . ?
C2 C3 1.79(3) . ?
Mo3 O19 1.697(5) . ?
Mo3 O10 1.700(5) . ?
Mo3 O16 1.890(4) 5_466 ?
Mo3 O18 1.996(4) . ?
Mo3 O13 2.199(5) 5_466 ?
Mo3 O7 2.375(5) . ?
N3 C23 1.347(9) . ?
Mo4 O9 1.705(5) . ?
Mo4 O6 1.710(5) . ?
Mo4 O17 1.879(5) . ?
Mo4 O16 1.982(5) . ?
Mo4 O5 2.241(4) . ?
Mo4 O13 2.333(4) . ?
N4 C20 1.335(8) . ?
N4 C17 1.423(9) . ?
C4 N7 1.84(2) . ?
N5 C24 1.317(9) . ?
N5 C25 1.388(9) . ?
N5 Co1 2.107(5) 2_556 ?
C5 N7 1.451(15) . ?
O5 Mo2 1.863(4) 5_466 ?
N6 C21 1.350(9) . ?
N6 C27 1.442(8) . ?
C6 C14 1.387(9) 2_556 ?
C6 C14 1.387(9) . ?
C7 N8 1.357(9) . ?
C7 C25 1.371(9) . ?
O8 C13 1.253(10) . ?
N8 C24 1.344(9) . ?
C8 C12 1.363(11) . ?
C8 C9 1.388(10) . ?
N9 C22 1.340(9) . ?
N9 C14 1.432(8) . ?
C9 C27 1.387(11) . ?
C10 C23 1.356(10) . ?
C10 C22 1.487(9) . ?
N10 C13 1.304(11) . ?
N10 C16 1.503(11) . ?
N10 C11 1.512(11) . ?
O11 C20 1.259(7) . ?
O11 Co1 2.121(5) 2_556 ?
N11 C26 1.343(9) . ?
N11 C29 1.353(9) . ?
C12 C17 1.391(10) . ?
O13 Mo3 2.199(5) 5_466 ?
O13 Mo2 2.404(4) 5_466 ?
C13 C28 1.509(13) . ?
C14 C30 1.375(10) . ?
C15 C29 1.356(10) . ?
C15 C21 1.479(9) . ?
O16 Mo3 1.890(4) 5_466 ?
C17 C19 1.388(9) . ?
O18 Mo2 2.210(5) 5_466 ?
C18 C30 1.385(9) . ?
C18 C30 1.385(9) 2_556 ?
C19 C27 1.380(10) . ?
C20 C25 1.455(9) . ?

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
O15 Mo1 O14 106.1(3) . . ?
O15 Mo1 O18 98.7(2) . . ?
O14 Mo1 O18 99.6(2) . . ?
O15 Mo1 O17 103.1(2) . . ?
O14 Mo1 O17 144.5(2) . . ?
O18 Mo1 O17 95.38(19) . . ?
O15 Mo1 O4 95.3(2) . . ?
O14 Mo1 O4 79.7(2) . . ?
O18 Mo1 O4 165.5(2) . . ?
O17 Mo1 O4 77.9(2) . . ?
O15 Mo1 O5 165.6(2) . . ?
O14 Mo1 O5 84.7(2) . . ?
O18 Mo1 O5 69.72(17) . . ?
O17 Mo1 O5 70.60(17) . . ?
O4 Mo1 O5 95.85(19) . . ?
N2 Co1 N1 91.6(2) . . ?
N2 Co1 N5 95.4(2) . 2_556 ?
N1 Co1 N5 90.5(2) . 2_556 ?
N2 Co1 O11 170.9(2) . 2_556 ?
N1 Co1 O11 95.2(2) . 2_556 ?
N5 Co1 O11 78.5(2) 2_556 2_556 ?
N2 Co1 O2 77.1(2) . . ?
N1 Co1 O2 167.1(2) . . ?
N5 Co1 O2 96.5(2) 2_556 . ?
O11 Co1 O2 96.77(18) 2_556 . ?
N2 Co1 O1 95.2(2) . . ?
N1 Co1 O1 77.7(2) . . ?
N5 Co1 O1 164.3(2) 2_556 . ?
O11 Co1 O1 92.11(19) 2_556 . ?
O2 Co1 O1 97.05(18) . . ?
N2 C1 N3 110.1(7) . . ?
C21 O1 Co1 114.3(4) . . ?
C26 N1 C15 105.1(6) . . ?
C26 N1 Co1 138.9(5) . . ?
C15 N1 Co1 112.6(4) . . ?
O12 Mo2 O7 104.1(2) . . ?
O12 Mo2 O5 103.1(2) . 5_466 ?
O7 Mo2 O5 102.0(2) . 5_466 ?
O12 Mo2 O13 102.6(2) . . ?
O7 Mo2 O13 99.5(2) . . ?
O5 Mo2 O13 141.02(18) 5_466 . ?
O12 Mo2 O18 96.3(2) . 5_466 ?
O7 Mo2 O18 159.29(19) . 5_466 ?
O5 Mo2 O18 76.38(18) 5_466 5_466 ?
O13 Mo2 O18 72.13(17) . 5_466 ?
O12 Mo2 O13 177.6(2) . 5_466 ?
O7 Mo2 O13 78.25(18) . 5_466 ?
O5 Mo2 O13 76.29(17) 5_466 5_466 ?
O13 Mo2 O13 76.79(18) . 5_466 ?
O18 Mo2 O13 81.35(16) 5_466 5_466 ?
C22 O2 Co1 115.5(4) . . ?
C1 N2 C10 105.8(6) . . ?
C1 N2 Co1 139.1(6) . . ?
C10 N2 Co1 114.7(4) . . ?
N7 C2 O3 150(3) . . ?
N7 C2 C3 101(3) . . ?
O3 C2 C3 109.0(13) . . ?
O19 Mo3 O10 105.1(3) . . ?
O19 Mo3 O16 99.4(2) . 5_466 ?
O10 Mo3 O16 104.5(2) . 5_466 ?
O19 Mo3 O18 96.1(2) . . ?
O10 Mo3 O18 99.3(2) . . ?
O16 Mo3 O18 146.9(2) 5_466 . ?
O19 Mo3 O13 98.9(2) . 5_466 ?
O10 Mo3 O13 155.2(2) . 5_466 ?
O16 Mo3 O13 77.15(18) 5_466 5_466 ?
O18 Mo3 O13 71.67(17) . 5_466 ?
O19 Mo3 O7 169.5(2) . . ?
O10 Mo3 O7 84.6(2) . . ?
O16 Mo3 O7 81.69(18) 5_466 . ?
O18 Mo3 O7 77.99(17) . . ?
O13 Mo3 O7 71.11(15) 5_466 . ?
C23 N3 C1 108.8(6) . . ?
O9 Mo4 O6 104.6(2) . . ?
O9 Mo4 O17 98.3(2) . . ?
O6 Mo4 O17 103.5(2) . . ?
O9 Mo4 O16 95.3(2) . . ?
O6 Mo4 O16 95.9(2) . . ?
O17 Mo4 O16 152.62(18) . . ?
O9 Mo4 O5 165.15(18) . . ?
O6 Mo4 O5 90.19(19) . . ?
O17 Mo4 O5 76.96(18) . . ?
O16 Mo4 O5 83.93(18) . . ?
O9 Mo4 O13 94.20(19) . . ?
O6 Mo4 O13 158.77(19) . . ?
O17 Mo4 O13 83.02(17) . . ?
O16 Mo4 O13 72.29(16) . . ?
O5 Mo4 O13 71.39(15) . . ?
C20 N4 C17 127.2(6) . . ?
C24 N5 C25 105.2(6) . . ?
C24 N5 Co1 139.8(5) . 2_556 ?
C25 N5 Co1 110.3(4) . 2_556 ?
Mo2 O5 Mo4 116.4(2) 5_466 . ?
Mo2 O5 Mo1 102.86(19) 5_466 . ?
Mo4 O5 Mo1 90.21(15) . . ?
C21 N6 C27 128.1(6) . . ?
C14 C6 C14 117.5(10) 2_556 . ?
C2 N7 C5 151(3) . . ?
C2 N7 C4 97(2) . . ?
C5 N7 C4 110.7(15) . . ?
N8 C7 C25 106.4(6) . . ?
Mo2 O7 Mo3 113.1(2) . . ?
C24 N8 C7 107.5(6) . . ?
C12 C8 C9 120.7(8) . . ?
C22 N9 C14 128.0(6) . . ?
C27 C9 C8 118.8(8) . . ?
C23 C10 N2 110.3(6) . . ?
C23 C10 C22 135.4(7) . . ?
N2 C10 C22 114.3(6) . . ?
C13 N10 C16 123.7(9) . . ?
C13 N10 C11 122.3(8) . . ?
C16 N10 C11 114.0(8) . . ?
C20 O11 Co1 114.2(4) . 2_556 ?
C26 N11 C29 107.6(6) . . ?
C8 C12 C17 119.5(7) . . ?
Mo2 O13 Mo3 106.47(19) . 5_466 ?
Mo2 O13 Mo4 152.2(2) . . ?
Mo3 O13 Mo4 91.78(16) 5_466 . ?
Mo2 O13 Mo2 103.20(18) . 5_466 ?
Mo3 O13 Mo2 96.97(15) 5_466 5_466 ?
Mo4 O13 Mo2 94.98(15) . 5_466 ?
O8 C13 N10 121.6(9) . . ?
O8 C13 C28 119.2(9) . . ?
N10 C13 C28 119.2(8) . . ?
C30 C14 C6 121.9(7) . . ?
C30 C14 N9 116.0(6) . . ?
C6 C14 N9 122.1(7) . . ?
C29 C15 N1 109.3(6) . . ?
C29 C15 C21 135.8(7) . . ?
N1 C15 C21 114.7(6) . . ?
Mo3 O16 Mo4 114.4(2) 5_466 . ?
Mo4 O17 Mo1 120.4(2) . . ?
C19 C17 C12 121.6(7) . . ?
C19 C17 N4 122.4(6) . . ?
C12 C17 N4 116.0(6) . . ?
Mo1 O18 Mo3 144.6(3) . . ?
Mo1 O18 Mo2 110.7(2) . 5_466 ?
Mo3 O18 Mo2 104.71(18) . 5_466 ?
C30 C18 C30 120.4(10) . 2_556 ?
C27 C19 C17 117.4(7) . . ?
O11 C20 N4 123.3(6) . . ?
O11 C20 C25 118.2(6) . . ?
N4 C20 C25 118.4(6) . . ?
O1 C21 N6 125.6(6) . . ?
O1 C21 C15 119.1(6) . . ?
N6 C21 C15 115.2(7) . . ?
O2 C22 N9 123.4(6) . . ?
O2 C22 C10 118.3(7) . . ?
N9 C22 C10 118.4(6) . . ?
N3 C23 C10 105.0(7) . . ?
N5 C24 N8 111.9(7) . . ?
C7 C25 N5 109.0(6) . . ?
C7 C25 C20 134.4(7) . . ?
N5 C25 C20 116.5(6) . . ?
N1 C26 N11 111.6(6) . . ?
C19 C27 C9 122.1(7) . . ?
C19 C27 N6 123.2(7) . . ?
C9 C27 N6 114.7(7) . . ?
N11 C29 C15 106.3(7) . . ?
C14 C30 C18 119.1(8) . . ?

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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 1571491'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2017-11-08 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            'C28 H24 Co2 Mo7 N12 O33'
_chemical_formula_weight         1846.03

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.164(3)
_cell_length_b                   12.4340(19)
_cell_length_c                   24.850(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.267(4)
_cell_angle_gamma                90
_cell_volume                     4954.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1510
_cell_measurement_theta_min      1.425
_cell_measurement_theta_max      25.118

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   0.577
_exptl_transmission_factor_max   0.637
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28384
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.425
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_full        25.118
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8843
_reflns_number_gt                5544
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0217P)²] 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         8843
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_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 0.87903(5) -0.12569(6) 0.01147(3) 0.0218(2) Uani 1 1 d . . . . .
Co1 Co 0.71867(8) -0.68862(9) 0.13843(5) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.6442(4) -0.6274(4) 0.1954(2) 0.0246(15) Uani 1 1 d . . . . .
N1 N 0.7263(5) -0.8108(5) 0.1968(3) 0.0223(18) Uani 1 1 d . . . . .
C1 C 0.6406(6) -0.6838(6) 0.2363(3) 0.019(2) Uani 1 1 d . . . . .
O1W O 0.6270(4) -0.7626(5) 0.0830(3) 0.0436(19) Uani 1 1 d . . . . .
Mo2 Mo 0.71327(5) -0.15533(6) 0.07473(3) 0.0209(2) Uani 1 1 d . . . . .
Co2 Co 1.23149(8) -0.21025(9) 0.14626(5) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.8230(4) -0.6128(4) 0.1839(2) 0.0261(15) Uani 1 1 d . . . . .
N2 N 0.7541(6) -0.9332(6) 0.2598(3) 0.037(2) Uani 1 1 d . . . . .
H2B H 0.7745 -0.9903 0.2758 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7660(6) -0.9007(7) 0.2101(4) 0.032(2) Uani 1 1 d . . . . .
H2A H 0.7984 -0.9373 0.1877 0.038 Uiso 1 1 calc R U . . .
O2W O 0.9413(6) -0.3032(6) 0.1412(3) 0.067(3) Uani 1 1 d . . . . .
Mo3 Mo 0.60703(5) -0.24130(6) -0.03474(3) 0.01838(19) Uani 1 1 d . . . . .
N3 N 0.8146(5) -0.7377(6) 0.0977(3) 0.031(2) Uani 1 1 d . . . . .
O3 O 0.7514(4) -0.3425(4) 0.0779(2) 0.0201(14) Uani 1 1 d . . . . .
C3 C 0.8314(7) -0.8008(8) 0.0573(4) 0.043(3) Uani 1 1 d . . . . .
H3A H 0.7914 -0.8397 0.0351 0.051 Uiso 1 1 calc R U . . .
O3W O 1.0918(5) -0.5411(7) 0.1255(3) 0.083(3) Uani 1 1 d . . . . .
Mo4 Mo 0.76492(5) -0.20216(6) -0.10003(3) 0.0234(2) Uani 1 1 d . . . . .
O4 O 1.1419(4) -0.2843(4) 0.1952(2) 0.0267(15) Uani 1 1 d . . . . .
N4 N 0.9113(6) -0.8017(7) 0.0525(3) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.9337 -0.8372 0.0285 0.056 Uiso 1 1 calc R U . . .
O4W O 1.0505(6) -0.3921(8) 0.0410(4) 0.103(3) Uani 1 1 d . . . . .
C4 C 1.4685(7) -0.1793(7) 0.1005(4) 0.035(3) Uani 1 1 d . . . . .
H4B H 1.5244 -0.1987 0.1074 0.043 Uiso 1 1 calc R U . . .
Mo5 Mo 0.79751(5) -0.38350(6) 0.00497(3) 0.01844(19) Uani 1 1 d . . . . .
O5 O 1.3328(4) -0.2877(5) 0.1945(2) 0.0310(16) Uani 1 1 d . . . . .
N5 N 1.3307(5) -0.1634(5) 0.1063(3) 0.0253(19) Uani 1 1 d . . . . .
O5W O 1.1397(4) -0.1390(5) 0.0925(3) 0.0439(19) Uani 1 1 d . . . . .
C5 C 1.4617(6) -0.4545(7) 0.3310(3) 0.028(2) Uani 1 1 d . . . . .
H5A H 1.4384 -0.4437 0.3629 0.033 Uiso 1 1 calc R U . . .
Mo6 Mo 0.64991(5) -0.41515(6) 0.08163(3) 0.01640(18) Uani 1 1 d . . . . .
N6 N 1.4316(6) -0.1163(6) 0.0602(3) 0.035(2) Uani 1 1 d . . . . .
H6A H 1.4566 -0.0863 0.0356 0.043 Uiso 1 1 calc R U . . .
O6 O 0.6669(4) -0.4152(4) -0.0060(2) 0.0182(14) Uani 1 1 d . . . . .
O6W O 1.2194(5) -0.3567(5) 0.1013(3) 0.058(2) Uani 1 1 d . . . . .
C6 C 1.0436(6) -0.3661(7) 0.2778(3) 0.023(2) Uani 1 1 d . . . . .
Mo7 Mo 0.57601(5) -0.50912(6) -0.04087(3) 0.01885(19) Uani 1 1 d . . . . .
N7 N 1.5966(6) -0.6542(6) 0.2763(3) 0.029(2) Uani 1 1 d . . . . .
H7A H 1.590(7) -0.689(8) 0.299(4) 0.05(4) Uiso 1 1 d . . . . .
O7 O 0.8439(4) 0.0012(4) -0.0069(2) 0.0337(17) Uani 1 1 d . . . . .
C7 C 1.4459(6) -0.3818(7) 0.2887(4) 0.030(2) Uani 1 1 d . . . . .
H7B H 1.4117 -0.3225 0.2919 0.036 Uiso 1 1 calc R U . . .
N8 N 1.0956(5) -0.2748(5) 0.2786(3) 0.0241(18) Uani 1 1 d . . . . .
H8A H 1.1009 -0.2383 0.3083 0.029 Uiso 1 1 calc R U . . .
O8 O 0.9841(4) -0.1132(5) 0.0322(2) 0.0331(16) Uani 1 1 d . . . . .
C8 C 0.9999(6) -0.3816(7) 0.3231(3) 0.029(2) Uani 1 1 d . . . . .
H8B H 1.0069 -0.3335 0.3519 0.034 Uiso 1 1 calc R U . . .
N9 N 0.9646(5) -0.5908(5) 0.1906(3) 0.0277(19) Uani 1 1 d . . . . .
H9A H 1.0089 -0.6098 0.1772 0.033 Uiso 1 1 calc R U . . .
O9 O 0.7915(4) -0.2436(5) -0.1602(2) 0.0422(19) Uani 1 1 d . . . . .
C9 C 1.5460(5) -0.5619(7) 0.2785(3) 0.019(2) Uani 1 1 d . . . . .
O10 O 0.8295(4) -0.5111(4) 0.0184(2) 0.0307(16) Uani 1 1 d . . . . .
N10 N 1.2419(6) 0.0148(6) 0.2747(3) 0.036(2) Uani 1 1 d . . . . .
H10A H 1.256(7) 0.069(7) 0.292(4) 0.05(4) Uiso 1 1 d . . . . .
C10 C 0.8920(6) -0.6983(6) 0.1191(3) 0.020(2) Uani 1 1 d . . . . .
O11 O 0.6197(4) -0.6290(4) -0.0203(2) 0.0324(17) Uani 1 1 d . . . . .
C11 C 1.4813(6) -0.3989(6) 0.2424(3) 0.023(2) Uani 1 1 d . . . . .
N11 N 1.4716(5) -0.3257(5) 0.1977(3) 0.0245(18) Uani 1 1 d . . . . .
H11A H 1.5159 -0.3108 0.1834 0.029 Uiso 1 1 calc R U . . .
O12 O 0.6884(4) -0.5408(4) 0.0980(2) 0.0237(15) Uani 1 1 d . . . . .
C12 C 0.6873(6) -0.7855(6) 0.2413(3) 0.023(2) Uani 1 1 d . . . . .
N12 N 1.2289(5) -0.1033(5) 0.2097(3) 0.0199(17) Uani 1 1 d . . . . .
O13 O 0.6146(4) -0.3683(4) 0.1388(2) 0.0247(15) Uani 1 1 d . . . . .
C13 C 1.3499(7) -0.1075(7) 0.0646(4) 0.033(3) Uani 1 1 d . . . . .
H13A H 1.3122 -0.0674 0.0414 0.040 Uiso 1 1 calc R U . . .
O14 O 0.7391(4) -0.0701(4) -0.1102(2) 0.0379(18) Uani 1 1 d . . . . .
C14 C 0.9750(6) -0.5210(7) 0.2368(3) 0.027(2) Uani 1 1 d . . . . .
O15 O 0.7926(4) -0.3712(4) -0.0664(2) 0.0240(15) Uani 1 1 d . . . . .
C15 C 1.4011(7) -0.2779(6) 0.1758(4) 0.027(2) Uani 1 1 d . . . . .
O16 O 0.5892(4) -0.5036(5) -0.1072(2) 0.0363(18) Uani 1 1 d . . . . .
C16 C 1.4047(6) -0.2081(6) 0.1285(4) 0.024(2) Uani 1 1 d . . . . .
O17 O 0.5578(4) -0.1208(5) -0.0433(2) 0.0324(17) Uani 1 1 d . . . . .
C17 C 1.2644(6) -0.0131(7) 0.2262(4) 0.033(2) Uani 1 1 d . . . . .
H17A H 1.3001 0.0263 0.2072 0.039 Uiso 1 1 calc R U . . .
O18 O 0.8880(4) -0.3041(4) 0.0272(2) 0.0254(15) Uani 1 1 d . . . . .
C18 C 1.1825(6) -0.1345(6) 0.2491(3) 0.023(2) Uani 1 1 d . . . . .
O19 O 0.4583(4) -0.5395(4) -0.0416(2) 0.0209(14) Uani 1 1 d . . . . .
C19 C 0.7041(6) -0.8602(7) 0.2804(4) 0.030(3) Uani 1 1 d . . . . .
H19A H 0.6854 -0.8616 0.3143 0.036 Uiso 1 1 calc R U . . .
O20 O 0.7037(4) -0.1616(4) 0.1415(2) 0.0336(17) Uani 1 1 d . . . . .
C20 C 0.9470(6) -0.4685(7) 0.3243(4) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.9202 -0.4800 0.3547 0.039 Uiso 1 1 calc R U . . .
O21 O 0.6519(4) -0.2583(4) -0.1008(2) 0.0236(15) Uani 1 1 d . . . . .
C21 C 1.5297(6) -0.4887(7) 0.2361(4) 0.028(2) Uani 1 1 d . . . . .
H21A H 1.5512 -0.5001 0.2036 0.034 Uiso 1 1 calc R U . . .
O22 O 0.8742(4) -0.1802(4) -0.0596(2) 0.0213(14) Uani 1 1 d . . . . .
C22 C 0.9541(7) -0.7374(8) 0.0917(4) 0.038(3) Uani 1 1 d . . . . .
H22A H 1.0111 -0.7238 0.0979 0.046 Uiso 1 1 calc R U . . .
O23 O 0.8307(4) -0.1360(4) 0.0777(2) 0.0266(15) Uani 1 1 d . . . . .
C23 C 1.5121(6) -0.5431(7) 0.3261(3) 0.029(2) Uani 1 1 d . . . . .
H23A H 1.5233 -0.5904 0.3551 0.035 Uiso 1 1 calc R U . . .
O24 O 0.7355(4) -0.2096(4) -0.0107(2) 0.0189(14) Uani 1 1 d . . . . .
C24 C 1.1375(6) -0.2377(7) 0.2399(3) 0.021(2) Uani 1 1 d . . . . .
O25 O 0.6756(4) -0.0321(4) 0.0552(2) 0.0361(18) Uani 1 1 d . . . . .
C25 C 0.9332(6) -0.5385(7) 0.2810(3) 0.026(2) Uani 1 1 d . . . . .
H25A H 0.8966 -0.5960 0.2816 0.031 Uiso 1 1 calc R U . . .
O26 O 0.5258(4) -0.3345(4) -0.0494(2) 0.0250(15) Uani 1 1 d . . . . .
C26 C 1.1914(7) -0.0621(7) 0.2896(4) 0.035(3) Uani 1 1 d . . . . .
H26A H 1.1673 -0.0649 0.3217 0.042 Uiso 1 1 calc R U . . .
O27 O 0.6153(4) -0.2447(4) 0.0453(2) 0.0181(13) Uani 1 1 d . . . . .
C27 C 0.8921(6) -0.6284(6) 0.1667(3) 0.023(2) Uani 1 1 d . . . . .
C28 C 1.0310(6) -0.4367(6) 0.2353(3) 0.022(2) Uani 1 1 d . . . . .
H28A H 1.0599 -0.4282 0.2055 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.719(6) . ?
Mo1 O7 1.719(6) . ?
Mo1 O22 1.884(5) . ?
Mo1 O23 1.913(6) . ?
Mo1 O18 2.254(5) . ?
Co1 N3 2.049(8) . ?
Co1 N1 2.094(7) . ?
Co1 O1W 2.103(6) . ?
Co1 O1 2.112(6) . ?
Co1 O12 2.123(5) . ?
Co1 O2 2.128(6) . ?
O1 C1 1.243(9) . ?
N1 C2 1.310(10) . ?
N1 C12 1.376(10) . ?
C1 N7 1.345(11) 1_455 ?
C1 C12 1.470(11) . ?
Mo2 O20 1.687(6) . ?
Mo2 O25 1.697(6) . ?
Mo2 O23 1.906(6) . ?
Mo2 O27 1.996(5) . ?
Mo2 O24 2.299(5) . ?
Mo2 O3 2.406(5) . ?
Mo2 Mo3 3.2110(11) . ?
Co2 O5W 2.066(7) . ?
Co2 N12 2.067(7) . ?
Co2 N5 2.074(8) . ?
Co2 O6W 2.132(6) . ?
Co2 O5 2.134(6) . ?
Co2 O4 2.207(6) . ?
O2 C27 1.261(10) . ?
N2 C2 1.335(10) . ?
N2 C19 1.359(11) . ?
Mo3 O17 1.697(6) . ?
Mo3 O26 1.755(6) . ?
Mo3 O21 1.889(5) . ?
Mo3 O27 1.978(5) . ?
Mo3 O24 2.124(6) . ?
Mo3 O6 2.438(5) . ?
N3 C3 1.328(11) . ?
N3 C10 1.387(11) . ?
O3 Mo6 1.885(6) . ?
O3 Mo5 2.108(5) . ?
C3 N4 1.312(13) . ?
Mo4 O9 1.687(6) . ?
Mo4 O14 1.705(6) . ?
Mo4 O22 1.938(6) . ?
Mo4 O21 1.954(6) . ?
Mo4 O15 2.285(6) . ?
Mo4 O24 2.330(5) . ?
O4 C24 1.262(9) . ?
N4 C22 1.376(11) . ?
C4 N6 1.348(11) . ?
C4 C16 1.362(12) . ?
Mo5 O10 1.689(5) . ?
Mo5 O15 1.772(5) . ?
Mo5 O18 1.793(6) . ?
Mo5 O6 2.131(6) . ?
Mo5 O24 2.394(5) . ?
O5 C15 1.256(11) . ?
N5 C13 1.318(10) . ?
N5 C16 1.370(11) . ?
C5 C23 1.384(11) . ?
C5 C7 1.385(11) . ?
Mo6 O13 1.700(5) . ?
Mo6 O12 1.711(5) . ?
Mo6 O19 1.981(6) 3_645 ?
Mo6 O6 2.229(5) . ?
Mo6 O27 2.344(5) . ?
N6 C13 1.343(12) . ?
O6 Mo7 1.988(5) . ?
C6 C28 1.369(11) . ?
C6 N8 1.410(10) . ?
C6 C8 1.415(12) . ?
Mo7 O16 1.690(5) . ?
Mo7 O11 1.700(6) . ?
Mo7 O19 1.938(6) . ?
Mo7 O19 2.271(5) 3_645 ?
Mo7 O26 2.318(6) . ?
N7 C1 1.345(11) 1_655 ?
N7 C9 1.414(11) . ?
C7 C11 1.367(11) . ?
N8 C24 1.328(10) . ?
C8 C20 1.381(12) . ?
N9 C27 1.330(11) . ?
N9 C14 1.431(10) . ?
C9 C23 1.386(11) . ?
C9 C21 1.393(11) . ?
N10 C26 1.341(11) . ?
N10 C17 1.346(11) . ?
C10 C22 1.373(12) . ?
C10 C27 1.468(11) . ?
C11 C21 1.383(11) . ?
C11 N11 1.428(10) . ?
N11 C15 1.339(11) . ?
C12 C19 1.347(11) . ?
N12 C17 1.302(10) . ?
N12 C18 1.363(10) . ?
C14 C25 1.377(12) . ?
C14 C28 1.389(11) . ?
C15 C16 1.471(12) . ?
C18 C26 1.344(11) . ?
C18 C24 1.479(11) . ?
O19 Mo6 1.981(6) 3_645 ?
O19 Mo7 2.271(5) 3_645 ?
C20 C25 1.380(11) . ?

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
O8 Mo1 O7 106.1(3) . . ?
O8 Mo1 O22 103.6(3) . . ?
O7 Mo1 O22 96.2(3) . . ?
O8 Mo1 O23 104.1(3) . . ?
O7 Mo1 O23 97.6(3) . . ?
O22 Mo1 O23 144.0(2) . . ?
O8 Mo1 O18 89.9(3) . . ?
O7 Mo1 O18 164.0(3) . . ?
O22 Mo1 O18 78.6(2) . . ?
O23 Mo1 O18 79.0(2) . . ?
N3 Co1 N1 98.3(3) . . ?
N3 Co1 O1W 93.4(3) . . ?
N1 Co1 O1W 96.4(3) . . ?
N3 Co1 O1 165.8(3) . . ?
N1 Co1 O1 77.6(2) . . ?
O1W Co1 O1 100.5(3) . . ?
N3 Co1 O12 99.6(3) . . ?
N1 Co1 O12 161.2(3) . . ?
O1W Co1 O12 88.1(2) . . ?
O1 Co1 O12 83.6(2) . . ?
N3 Co1 O2 78.3(3) . . ?
N1 Co1 O2 88.9(3) . . ?
O1W Co1 O2 170.8(3) . . ?
O1 Co1 O2 88.0(2) . . ?
O12 Co1 O2 89.3(2) . . ?
C1 O1 Co1 115.7(5) . . ?
C2 N1 C12 104.7(7) . . ?
C2 N1 Co1 141.0(6) . . ?
C12 N1 Co1 113.5(5) . . ?
O1 C1 N7 122.4(8) . 1_455 ?
O1 C1 C12 118.6(8) . . ?
N7 C1 C12 119.1(8) 1_455 . ?
O20 Mo2 O25 104.4(3) . . ?
O20 Mo2 O23 100.6(3) . . ?
O25 Mo2 O23 102.6(3) . . ?
O20 Mo2 O27 99.6(3) . . ?
O25 Mo2 O27 99.1(3) . . ?
O23 Mo2 O27 145.6(2) . . ?
O20 Mo2 O24 159.9(2) . . ?
O25 Mo2 O24 95.4(2) . . ?
O23 Mo2 O24 78.5(2) . . ?
O27 Mo2 O24 73.0(2) . . ?
O20 Mo2 O3 88.7(2) . . ?
O25 Mo2 O3 164.5(2) . . ?
O23 Mo2 O3 82.6(2) . . ?
O27 Mo2 O3 70.2(2) . . ?
O24 Mo2 O3 71.16(17) . . ?
O20 Mo2 Mo3 135.4(2) . . ?
O25 Mo2 Mo3 85.6(2) . . ?
O23 Mo2 Mo3 119.85(16) . . ?
O27 Mo2 Mo3 35.91(14) . . ?
O24 Mo2 Mo3 41.35(14) . . ?
O3 Mo2 Mo3 79.23(13) . . ?
O5W Co2 N12 97.8(3) . . ?
O5W Co2 N5 96.0(3) . . ?
N12 Co2 N5 106.0(3) . . ?
O5W Co2 O6W 91.0(3) . . ?
N12 Co2 O6W 160.0(3) . . ?
N5 Co2 O6W 90.8(3) . . ?
O5W Co2 O5 173.9(3) . . ?
N12 Co2 O5 87.1(3) . . ?
N5 Co2 O5 79.1(3) . . ?
O6W Co2 O5 85.5(3) . . ?
O5W Co2 O4 93.9(3) . . ?
N12 Co2 O4 76.7(2) . . ?
N5 Co2 O4 169.2(3) . . ?
O6W Co2 O4 84.8(3) . . ?
O5 Co2 O4 90.7(2) . . ?
C27 O2 Co1 115.3(5) . . ?
C2 N2 C19 108.0(8) . . ?
N1 C2 N2 111.5(8) . . ?
O17 Mo3 O26 103.3(3) . . ?
O17 Mo3 O21 102.4(3) . . ?
O26 Mo3 O21 96.0(2) . . ?
O17 Mo3 O27 96.6(2) . . ?
O26 Mo3 O27 98.5(2) . . ?
O21 Mo3 O27 152.6(2) . . ?
O17 Mo3 O24 107.3(3) . . ?
O26 Mo3 O24 149.4(2) . . ?
O21 Mo3 O24 78.2(2) . . ?
O27 Mo3 O24 77.4(2) . . ?
O17 Mo3 O6 169.0(2) . . ?
O26 Mo3 O6 74.6(2) . . ?
O21 Mo3 O6 88.5(2) . . ?
O27 Mo3 O6 73.31(19) . . ?
O24 Mo3 O6 75.19(19) . . ?
O17 Mo3 Mo2 90.2(2) . . ?
O26 Mo3 Mo2 134.57(18) . . ?
O21 Mo3 Mo2 123.43(18) . . ?
O27 Mo3 Mo2 36.29(16) . . ?
O24 Mo3 Mo2 45.63(14) . . ?
O6 Mo3 Mo2 84.09(12) . . ?
C3 N3 C10 103.8(8) . . ?
C3 N3 Co1 142.1(8) . . ?
C10 N3 Co1 114.0(5) . . ?
Mo6 O3 Mo5 109.3(2) . . ?
Mo6 O3 Mo2 104.2(2) . . ?
Mo5 O3 Mo2 108.8(2) . . ?
N4 C3 N3 111.7(9) . . ?
O9 Mo4 O14 104.4(3) . . ?
O9 Mo4 O22 100.7(3) . . ?
O14 Mo4 O22 97.6(3) . . ?
O9 Mo4 O21 103.0(3) . . ?
O14 Mo4 O21 97.5(3) . . ?
O22 Mo4 O21 147.7(2) . . ?
O9 Mo4 O15 89.0(3) . . ?
O14 Mo4 O15 166.6(2) . . ?
O22 Mo4 O15 79.4(2) . . ?
O21 Mo4 O15 79.4(2) . . ?
O9 Mo4 O24 159.6(3) . . ?
O14 Mo4 O24 95.9(2) . . ?
O22 Mo4 O24 78.1(2) . . ?
O21 Mo4 O24 72.1(2) . . ?
O15 Mo4 O24 70.67(18) . . ?
C24 O4 Co2 114.0(5) . . ?
C3 N4 C22 110.2(8) . . ?
N6 C4 C16 103.8(9) . . ?
O10 Mo5 O15 104.7(3) . . ?
O10 Mo5 O18 103.8(3) . . ?
O15 Mo5 O18 101.1(3) . . ?
O10 Mo5 O3 100.9(2) . . ?
O15 Mo5 O3 149.8(2) . . ?
O18 Mo5 O3 88.0(2) . . ?
O10 Mo5 O6 97.2(3) . . ?
O15 Mo5 O6 88.3(2) . . ?
O18 Mo5 O6 153.8(2) . . ?
O3 Mo5 O6 72.7(2) . . ?
O10 Mo5 O24 172.7(3) . . ?
O15 Mo5 O24 78.2(2) . . ?
O18 Mo5 O24 82.0(2) . . ?
O3 Mo5 O24 74.64(19) . . ?
O6 Mo5 O24 76.03(19) . . ?
C15 O5 Co2 113.3(5) . . ?
C13 N5 C16 104.4(8) . . ?
C13 N5 Co2 143.0(7) . . ?
C16 N5 Co2 112.5(6) . . ?
C23 C5 C7 120.5(8) . . ?
O13 Mo6 O12 105.4(3) . . ?
O13 Mo6 O3 105.2(2) . . ?
O12 Mo6 O3 99.0(3) . . ?
O13 Mo6 O19 98.6(3) . 3_645 ?
O12 Mo6 O19 97.5(3) . 3_645 ?
O3 Mo6 O19 146.1(2) . 3_645 ?
O13 Mo6 O6 155.8(2) . . ?
O12 Mo6 O6 98.4(2) . . ?
O3 Mo6 O6 74.7(2) . . ?
O19 Mo6 O6 73.7(2) 3_645 . ?
O13 Mo6 O27 85.5(2) . . ?
O12 Mo6 O27 168.2(2) . . ?
O3 Mo6 O27 73.4(2) . . ?
O19 Mo6 O27 84.9(2) 3_645 . ?
O6 Mo6 O27 71.15(18) . . ?
C13 N6 C4 109.6(8) . . ?
Mo7 O6 Mo5 146.1(3) . . ?
Mo7 O6 Mo6 104.5(2) . . ?
Mo5 O6 Mo6 96.7(2) . . ?
Mo7 O6 Mo3 98.6(2) . . ?
Mo5 O6 Mo3 102.9(2) . . ?
Mo6 O6 Mo3 101.1(2) . . ?
C28 C6 N8 123.9(8) . . ?
C28 C6 C8 119.0(8) . . ?
N8 C6 C8 117.1(8) . . ?
O16 Mo7 O11 103.3(3) . . ?
O16 Mo7 O19 104.1(3) . . ?
O11 Mo7 O19 101.7(3) . . ?
O16 Mo7 O6 102.9(3) . . ?
O11 Mo7 O6 97.4(3) . . ?
O19 Mo7 O6 142.1(2) . . ?
O16 Mo7 O19 160.8(3) . 3_645 ?
O11 Mo7 O19 95.9(2) . 3_645 ?
O19 Mo7 O19 73.1(2) . 3_645 ?
O6 Mo7 O19 72.6(2) . 3_645 ?
O16 Mo7 O26 87.6(3) . . ?
O11 Mo7 O26 167.4(2) . . ?
O19 Mo7 O26 81.4(2) . . ?
O6 Mo7 O26 73.8(2) . . ?
O19 Mo7 O26 73.18(19) 3_645 . ?
C1 N7 C9 127.7(8) 1_655 . ?
C11 C7 C5 118.7(8) . . ?
C24 N8 C6 128.8(7) . . ?
C20 C8 C6 119.8(8) . . ?
C27 N9 C14 125.3(8) . . ?
C23 C9 C21 118.6(8) . . ?
C23 C9 N7 117.6(8) . . ?
C21 C9 N7 123.8(8) . . ?
C26 N10 C17 107.9(8) . . ?
C22 C10 N3 111.4(8) . . ?
C22 C10 C27 133.2(9) . . ?
N3 C10 C27 115.3(8) . . ?
C7 C11 C21 121.6(8) . . ?
C7 C11 N11 122.7(8) . . ?
C21 C11 N11 115.7(8) . . ?
C15 N11 C11 127.0(8) . . ?
Mo6 O12 Co1 163.4(3) . . ?
C19 C12 N1 110.5(8) . . ?
C19 C12 C1 135.2(8) . . ?
N1 C12 C1 114.3(7) . . ?
C17 N12 C18 106.2(7) . . ?
C17 N12 Co2 138.0(6) . . ?
C18 N12 Co2 115.6(5) . . ?
N5 C13 N6 110.6(9) . . ?
C25 C14 C28 121.8(8) . . ?
C25 C14 N9 121.7(8) . . ?
C28 C14 N9 116.5(8) . . ?
Mo5 O15 Mo4 115.3(3) . . ?
O5 C15 N11 123.3(8) . . ?
O5 C15 C16 118.7(8) . . ?
N11 C15 C16 118.0(9) . . ?
C4 C16 N5 111.5(8) . . ?
C4 C16 C15 132.4(10) . . ?
N5 C16 C15 116.1(9) . . ?
N12 C17 N10 110.2(8) . . ?
Mo5 O18 Mo1 117.2(3) . . ?
C26 C18 N12 109.4(8) . . ?
C26 C18 C24 134.5(9) . . ?
N12 C18 C24 116.0(7) . . ?
Mo7 O19 Mo6 149.7(3) . 3_645 ?
Mo7 O19 Mo7 106.9(2) . 3_645 ?
Mo6 O19 Mo7 103.2(2) 3_645 3_645 ?
C12 C19 N2 105.3(8) . . ?
C25 C20 C8 121.0(9) . . ?
Mo3 O21 Mo4 114.4(3) . . ?
C11 C21 C9 119.8(8) . . ?
Mo1 O22 Mo4 117.6(3) . . ?
C10 C22 N4 102.9(9) . . ?
Mo2 O23 Mo1 119.3(3) . . ?
C5 C23 C9 120.7(8) . . ?
Mo3 O24 Mo2 93.0(2) . . ?
Mo3 O24 Mo4 92.81(19) . . ?
Mo2 O24 Mo4 160.5(2) . . ?
Mo3 O24 Mo5 104.6(2) . . ?
Mo2 O24 Mo5 103.08(19) . . ?
Mo4 O24 Mo5 93.39(19) . . ?
O4 C24 N8 124.6(8) . . ?
O4 C24 C18 117.0(7) . . ?
N8 C24 C18 118.3(8) . . ?
C14 C25 C20 118.4(9) . . ?
Mo3 O26 Mo7 110.8(3) . . ?
N10 C26 C18 106.3(8) . . ?
Mo3 O27 Mo2 107.8(2) . . ?
Mo3 O27 Mo6 112.9(2) . . ?
Mo2 O27 Mo6 102.9(2) . . ?
O2 C27 N9 124.3(8) . . ?
O2 C27 C10 117.0(8) . . ?
N9 C27 C10 118.6(9) . . ?
C6 C28 C14 119.9(8) . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.189

