# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1575264'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_vrf_PLAT220_1                   
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range
RESPONSE: They may be affected by a positional disorder 
of triflate anions. 
;
_vrf_PLAT306_1                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: The isolated oxygen atoms are assigned to 
water oxygens. Of couse, they should have hydrogen 
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron dencities.
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact
RESPONSE: The appropriate number of water molecules 
per asymmetric unit was estimated from the results 
of elemental analyses and TG measurements. 
;
_vrf_PLAT431_1                   
;
PROBLEM: Short Inter HL..A Contact
RESPONSE: The appropriate number of water molecules 
per asymmetric unit was estimated from the results 
of elemental analyses and TG measurements.
;
#end Validation Reply form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C12 H30 Co2 Mo3 N6 O12, (C F3 Na O3 S)2, (H2 O)7'
_chemical_formula_sum            'C14 H44 Co2 F6 Mo3 N6 Na2 O25 S2'
_chemical_formula_weight         1326.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   10.0153(4)
_cell_length_b                   14.7620(6)
_cell_length_c                   15.0806(6)
_cell_angle_alpha                71.24(1)
_cell_angle_beta                 89.20(1)
_cell_angle_gamma                70.73(1)
_cell_volume                     1982.27(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      72.55

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.2815
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
The wR2 (int) value was improved from 
0.1418 to 0.0582 after the absorption corrections by using SADABS program.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15369
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_max         72.654
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             7484
_reflns_number_gt                7215
_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.

The isolated oxygen atoms are assigned to 
water oxygens. Of couse, they should have hydrogen 
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron dencities.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_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)+(0.0466P)²+39.7341P] 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         7484
_refine_ls_number_parameters     617
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.067
_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 0.08674(5) 0.44418(4) 0.64288(4) 0.00810(14) Uani 1 1 d . . . . .
Mo2 Mo 0.03628(5) 0.54966(4) 0.86180(4) 0.00660(14) Uani 1 1 d . . . . .
Mo3 Mo 0.35012(6) 0.50289(4) 0.74564(4) 0.01210(15) Uani 1 1 d . . . . .
Co1 Co 0.05461(12) 0.66820(8) 0.63469(8) 0.0099(2) Uani 1 1 d . . . . .
Co2 Co 0.23703(11) 0.32967(8) 0.86800(8) 0.0080(2) Uani 1 1 d . . . . .
Na01 Na 0.6454(3) 0.5837(2) 0.8131(2) 0.0158(6) Uani 1 1 d . . . . .
Na02 Na 0.7436(3) 0.3805(2) 0.7113(2) 0.0186(6) Uani 1 1 d . . . . .
OWT2 O 0.6735(9) 0.4122(8) 0.5517(6) 0.057(2) Uani 1 1 d D . . . .
HT3 H 0.739(11) 0.409(10) 0.516(8) 0.086 Uiso 1 1 d D U . . .
HT4 H 0.616(12) 0.472(5) 0.525(10) 0.086 Uiso 1 1 d D U . . .
O23 O 0.0503(5) 0.4227(3) 0.8624(3) 0.0095(9) Uani 1 1 d . . . . .
O11 O -0.0279(5) 0.5652(3) 0.6525(3) 0.0112(9) Uani 1 1 d . . . . .
O13 O 0.2359(5) 0.3782(4) 0.7340(3) 0.0120(10) Uani 1 1 d . . . . .
O14 O -0.0143(5) 0.3655(4) 0.6632(4) 0.0144(10) Uani 1 1 d . . . . .
O33 O 0.3055(5) 0.4372(4) 0.8644(3) 0.0114(9) Uani 1 1 d . . . . .
O24 O -0.1430(5) 0.6205(4) 0.8454(3) 0.0122(10) Uani 1 1 d . . . . .
O21 O 0.1148(5) 0.6211(4) 0.7659(3) 0.0106(9) Uani 1 1 d . . . . .
O22 O 0.1062(5) 0.5514(4) 0.9647(3) 0.0139(10) Uani 1 1 d . . . . .
O32 O 0.4139(6) 0.5904(4) 0.7640(4) 0.0207(12) Uani 1 1 d . . . . .
O34 O 0.4961(5) 0.4133(4) 0.7255(4) 0.0190(11) Uani 1 1 d . . . . .
O31 O 0.2335(5) 0.5689(4) 0.6313(4) 0.0171(11) Uani 1 1 d . . . . .
OWT1 O 0.5796(6) 0.5773(5) 0.9595(4) 0.0216(12) Uani 1 1 d D . . . .
HT1 H 0.628(7) 0.551(7) 1.012(3) 0.032 Uiso 1 1 d D U . . .
HT2 H 0.498(2) 0.5752(9) 0.971(6) 0.032 Uiso 1 1 d D U . . .
OWB1 O 0.7018(6) 0.5598(4) 0.6705(4) 0.0211(12) Uani 1 1 d D . . . .
HB1 H 0.776(5) 0.575(7) 0.660(6) 0.032 Uiso 1 1 d D U . . .
HB2 H 0.643(7) 0.602(6) 0.625(5) 0.032 Uiso 1 1 d D U . . .
OWB2 O 0.7870(6) 0.3953(5) 0.8611(4) 0.0230(12) Uani 1 1 d D . . . .
HB3 H 0.869(5) 0.389(8) 0.881(6) 0.034 Uiso 1 1 d D U . . .
HB4 H 0.757(9) 0.360(7) 0.907(4) 0.034 Uiso 1 1 d D U . . .
O12 O 0.1500(5) 0.4541(4) 0.5345(4) 0.0144(10) Uani 1 1 d . . . . .
N001 N 0.1316(8) 0.7761(5) 0.6128(5) 0.0239(15) Uani 1 1 d D . . . .
H0N1 H 0.211(7) 0.747(8) 0.651(6) 0.036 Uiso 1 1 d D U . . .
N002 N -0.1257(7) 0.7670(5) 0.6433(5) 0.0183(13) Uani 1 1 d D . . . .
H0N2 H -0.158(10) 0.726(6) 0.687(5) 0.028 Uiso 1 1 d D U . . .
N003 N -0.0007(8) 0.7176(5) 0.5005(5) 0.0216(14) Uani 1 1 d D . . . .
H0N3 H 0.031(11) 0.664(5) 0.483(7) 0.032 Uiso 1 1 d D U . . .
C011 C -0.0896(9) 0.8381(6) 0.6807(6) 0.0234(17) Uani 1 1 d . . . . .
H11A H -0.0557 0.8047 0.7485 0.028 Uiso 1 1 calc R U . . .
H11B H -0.1745 0.8992 0.6730 0.028 Uiso 1 1 calc R U . . .
C012 C 0.0259(11) 0.8679(6) 0.6261(6) 0.030(2) Uani 1 1 d . . . . .
H12A H -0.0162 0.9201 0.5641 0.036 Uiso 1 1 calc R U . . .
H12B H 0.0735 0.8972 0.6609 0.036 Uiso 1 1 calc R U . . .
C013 C -0.2152(10) 0.8166(6) 0.5505(6) 0.029(2) Uani 1 1 d . . . . .
H13A H -0.2119 0.8860 0.5200 0.035 Uiso 1 1 calc R U . . .
H13B H -0.3153 0.8224 0.5601 0.035 Uiso 1 1 calc R U . . .
C014 C -0.1584(10) 0.7523(7) 0.4884(6) 0.0277(19) Uani 1 1 d . . . . .
H14A H -0.1906 0.6929 0.5066 0.033 Uiso 1 1 calc R U . . .
H14B H -0.1941 0.7931 0.4217 0.033 Uiso 1 1 calc R U . . .
C015 C 0.0564(13) 0.8005(7) 0.4506(6) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.0200 0.8678 0.4348 0.045 Uiso 1 1 calc R U . . .
H15B H 0.0922 0.7917 0.3913 0.045 Uiso 1 1 calc R U . . .
C016 C 0.1757(13) 0.7950(8) 0.5146(7) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.2633 0.7391 0.5138 0.046 Uiso 1 1 calc R U . . .
H17B H 0.1953 0.8597 0.4927 0.046 Uiso 1 1 calc R U . . .
N004 N 0.4240(7) 0.2305(5) 0.8779(5) 0.0218(15) Uani 1 1 d D . . . .
H0N4 H 0.456(11) 0.258(8) 0.825(4) 0.033 Uiso 1 1 d D U . . .
N005 N 0.2531(8) 0.2782(5) 1.0039(5) 0.0225(15) Uani 1 1 d D . . . .
H0N5 H 0.231(11) 0.335(5) 1.017(8) 0.034 Uiso 1 1 d D U . . .
N006 N 0.1614(7) 0.2244(4) 0.8686(4) 0.0132(12) Uani 1 1 d D . . . .
H0N6 H 0.078(3) 0.251(6) 0.836(3) 0.020 Uiso 1 1 d D U . . .
C021 C 0.5002(10) 0.2164(7) 0.9671(7) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.5270 0.2767 0.9615 0.040 Uiso 1 1 calc R U . . .
H21B H 0.5878 0.1557 0.9829 0.040 Uiso 1 1 calc R U . . .
C022 C 0.4015(11) 0.2027(6) 1.0423(7) 0.037(3) Uani 1 1 d . . . . .
H22A H 0.4353 0.2142 1.0978 0.044 Uiso 1 1 calc R U . . .
H22B H 0.3999 0.1324 1.0623 0.044 Uiso 1 1 calc R U . . .
C023 C 0.1386(11) 0.2333(6) 1.0297(6) 0.028(2) Uani 1 1 d . . . . .
H23A H 0.0454 0.2883 1.0203 0.033 Uiso 1 1 calc R U . . .
H23B H 0.1567 0.1897 1.0968 0.033 Uiso 1 1 calc R U . . .
C024 C 0.1365(10) 0.1696(6) 0.9673(6) 0.0234(17) Uani 1 1 d . . . . .
H24A H 0.2118 0.1018 0.9927 0.028 Uiso 1 1 calc R U . . .
H24B H 0.0436 0.1597 0.9666 0.028 Uiso 1 1 calc R U . . .
C025 C 0.2654(8) 0.1560(6) 0.8268(5) 0.0162(15) Uani 1 1 d . . . . .
H25A H 0.2581 0.1891 0.7578 0.019 Uiso 1 1 calc R U . . .
H25B H 0.2458 0.0917 0.8397 0.019 Uiso 1 1 calc R U . . .
C026 C 0.4126(9) 0.1341(6) 0.8704(7) 0.0242(18) Uani 1 1 d . . . . .
H26A H 0.4306 0.0817 0.9337 0.029 Uiso 1 1 calc R U . . .
H26B H 0.4847 0.1075 0.8309 0.029 Uiso 1 1 calc R U . . .
STF1 S 0.4340(2) 0.83617(18) 0.70523(17) 0.0342(4) Uani 1 1 d . U . . .
OTF1 O 0.3365(7) 0.8291(5) 0.7756(5) 0.0417(10) Uani 1 1 d . U . . .
OTF2 O 0.3766(8) 0.8448(6) 0.6154(5) 0.0424(9) Uani 1 1 d . U . . .
OTF3 O 0.5762(7) 0.7684(5) 0.7351(5) 0.0331(7) Uani 1 1 d . U . . .
CTF1 C 0.4501(11) 0.9611(8) 0.6845(7) 0.0378(6) Uani 1 1 d . U . . .
FTF1 F 0.5309(6) 0.9829(4) 0.6154(4) 0.0431(9) Uani 1 1 d . U . . .
FTF2 F 0.5062(7) 0.9661(4) 0.7603(4) 0.0451(8) Uani 1 1 d . U . . .
FTF3 F 0.3223(7) 1.0337(4) 0.6591(4) 0.0471(10) Uani 1 1 d . U . . .
STF2 S 0.8175(3) 0.1036(2) 0.79984(18) 0.0422(6) Uani 1 1 d . U . . .
OTF4 O 0.7503(8) 0.0663(7) 0.8820(6) 0.062(2) Uani 1 1 d . U . . .
OTF5 O 0.7676(8) 0.0954(7) 0.7141(6) 0.0553(16) Uani 1 1 d . U . . .
OTF6 O 0.8471(9) 0.1976(6) 0.7877(5) 0.0500(12) Uani 1 1 d . U . . .
CTF2 C 0.9946(10) 0.0109(7) 0.8253(6) 0.0268(10) Uani 1 1 d . U . . .
FTF4 F 0.9962(7) -0.0825(4) 0.8350(4) 0.0407(12) Uani 1 1 d . U . . .
FTF5 F 1.0755(6) 0.0336(4) 0.7562(4) 0.0330(11) Uani 1 1 d . U . . .
FTF6 F 1.0596(6) 0.0030(4) 0.9048(4) 0.0338(10) Uani 1 1 d . U . . .
OW1 O 0.2782(7) 0.6812(5) 0.9420(5) 0.0278(13) Uani 1 1 d . . . . .
OW2 O 0.4747(11) 1.2347(9) 0.6607(7) 0.056(3) Uani 0.799(14) 1 d . U P A 1
OW2B O 0.504(4) 1.168(3) 0.598(3) 0.056(3) Uani 0.201(14) 1 d . U P A 2
OW3 O 0.5122(17) 0.6908(14) 0.5291(13) 0.035(3) Uani 0.395(14) 1 d . U P . .
OW3B O 0.5544(17) 0.6290(14) 0.4854(13) 0.035(3) Uani 0.373(13) 1 d . U P . .
OW3C O 0.549(3) 0.736(2) 0.522(2) 0.035(3) Uani 0.232(14) 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O12 1.725(5) . ?
Mo1 O14 1.734(5) . ?
Mo1 O13 1.817(5) . ?
Mo1 O11 1.828(5) . ?
Mo2 O22 1.722(5) . ?
Mo2 O24 1.728(5) . ?
Mo2 O23 1.829(5) . ?
Mo2 O21 1.832(5) . ?
Mo3 O32 1.712(5) . ?
Mo3 O34 1.717(5) . ?
Mo3 O33 1.870(5) . ?
Mo3 O31 1.874(6) . ?
Mo3 O21 2.511(5) . ?
Mo3 O13 2.516(5) . ?
Co1 O11 1.904(5) . ?
Co1 O21 1.906(5) . ?
Co1 O31 1.917(5) . ?
Co1 N001 1.925(7) . ?
Co1 N003 1.936(7) . ?
Co1 N002 1.945(7) . ?
Co2 O23 1.904(5) . ?
Co2 O33 1.912(5) . ?
Co2 O13 1.914(5) . ?
Co2 N004 1.931(7) . ?
Co2 N005 1.932(7) . ?
Co2 N006 1.938(6) . ?
Na01 OWT1 2.277(6) . ?
Na01 OWB1 2.322(6) . ?
Na01 O32 2.405(6) . ?
Na01 O24 2.446(5) 1_655 ?
Na01 OTF3 2.452(7) . ?
Na01 OWB2 2.530(7) . ?
Na01 Na02 3.646(4) . ?
Na01 HB1 2.65(9) . ?
Na02 OWT2 2.368(9) . ?
Na02 O34 2.384(6) . ?
Na02 OWB2 2.398(6) . ?
Na02 OWB1 2.406(6) . ?
Na02 OTF6 2.425(8) . ?
Na02 O14 2.481(6) 1_655 ?
OWT2 HT3 0.842(10) . ?
OWT2 HT4 0.841(10) . ?
O14 Na02 2.481(6) 1_455 ?
O24 Na01 2.446(5) 1_455 ?
OWT1 HT1 0.840(10) . ?
OWT1 HT2 0.838(10) . ?
OWB1 HB1 0.840(11) . ?
OWB1 HB2 0.839(10) . ?
OWB2 HB3 0.839(10) . ?
OWB2 HB4 0.840(10) . ?
N001 C012 1.490(11) . ?
N001 C016 1.504(11) . ?
N001 H0N1 0.88(2) . ?
N002 C011 1.478(10) . ?
N002 C013 1.497(10) . ?
N002 H0N2 0.88(2) . ?
N003 C014 1.485(12) . ?
N003 C015 1.499(11) . ?
N003 H0N3 0.88(2) . ?
C011 C012 1.512(13) . ?
C011 H11A 0.9900 . ?
C011 H11B 0.9900 . ?
C012 H12A 0.9900 . ?
C012 H12B 0.9900 . ?
C013 C014 1.517(11) . ?
C013 H13A 0.9900 . ?
C013 H13B 0.9900 . ?
C014 H14A 0.9900 . ?
C014 H14B 0.9900 . ?
C015 C016 1.511(16) . ?
C015 H15A 0.9900 . ?
C015 H15B 0.9900 . ?
C016 H17A 0.9900 . ?
C016 H17B 0.9900 . ?
N004 C021 1.476(11) . ?
N004 C026 1.505(9) . ?
N004 H0N4 0.88(2) . ?
N005 C023 1.493(12) . ?
N005 C022 1.517(11) . ?
N005 H0N5 0.88(2) . ?
N006 C025 1.483(9) . ?
N006 C024 1.510(10) . ?
N006 H0N6 0.88(2) . ?
C021 C022 1.502(16) . ?
C021 H21A 0.9900 . ?
C021 H21B 0.9900 . ?
C022 H22A 0.9900 . ?
C022 H22B 0.9900 . ?
C023 C024 1.533(11) . ?
C023 H23A 0.9900 . ?
C023 H23B 0.9900 . ?
C024 H24A 0.9900 . ?
C024 H24B 0.9900 . ?
C025 C026 1.512(11) . ?
C025 H25A 0.9900 . ?
C025 H25B 0.9900 . ?
C026 H26A 0.9900 . ?
C026 H26B 0.9900 . ?
STF1 OTF3 1.421(7) . ?
STF1 OTF2 1.429(7) . ?
STF1 OTF1 1.434(8) . ?
STF1 CTF1 1.830(11) . ?
CTF1 FTF2 1.315(12) . ?
CTF1 FTF1 1.333(13) . ?
CTF1 FTF3 1.333(11) . ?
STF2 OTF4 1.440(8) . ?
STF2 OTF5 1.446(9) . ?
STF2 OTF6 1.468(9) . ?
STF2 CTF2 1.801(9) . ?
CTF2 FTF6 1.325(10) . ?
CTF2 FTF4 1.333(10) . ?
CTF2 FTF5 1.336(10) . ?
OW3 OW3C 0.84(3) . ?
OW3 OW3B 1.25(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mo1 O14 108.6(2) . . ?
O12 Mo1 O13 109.0(2) . . ?
O14 Mo1 O13 105.3(2) . . ?
O12 Mo1 O11 114.2(2) . . ?
O14 Mo1 O11 106.7(2) . . ?
O13 Mo1 O11 112.7(2) . . ?
O22 Mo2 O24 107.8(2) . . ?
O22 Mo2 O23 114.4(2) . . ?
O24 Mo2 O23 106.6(2) . . ?
O22 Mo2 O21 106.6(2) . . ?
O24 Mo2 O21 105.4(2) . . ?
O23 Mo2 O21 115.5(2) . . ?
O32 Mo3 O34 104.9(3) . . ?
O32 Mo3 O33 103.8(2) . . ?
O34 Mo3 O33 104.8(2) . . ?
O32 Mo3 O31 106.4(3) . . ?
O34 Mo3 O31 106.0(2) . . ?
O33 Mo3 O31 128.9(2) . . ?
O32 Mo3 O21 83.7(2) . . ?
O34 Mo3 O21 171.2(2) . . ?
O33 Mo3 O21 74.49(18) . . ?
O31 Mo3 O21 69.13(19) . . ?
O32 Mo3 O13 172.9(2) . . ?
O34 Mo3 O13 80.9(2) . . ?
O33 Mo3 O13 70.32(18) . . ?
O31 Mo3 O13 75.45(19) . . ?
O21 Mo3 O13 90.69(15) . . ?
O11 Co1 O21 91.1(2) . . ?
O11 Co1 O31 87.8(2) . . ?
O21 Co1 O31 83.4(2) . . ?
O11 Co1 N001 177.6(3) . . ?
O21 Co1 N001 90.8(3) . . ?
O31 Co1 N001 93.8(3) . . ?
O11 Co1 N003 90.6(3) . . ?
O21 Co1 N003 177.9(3) . . ?
O31 Co1 N003 95.7(3) . . ?
N001 Co1 N003 87.5(3) . . ?
O11 Co1 N002 92.0(3) . . ?
O21 Co1 N002 94.5(2) . . ?
O31 Co1 N002 177.8(3) . . ?
N001 Co1 N002 86.5(3) . . ?
N003 Co1 N002 86.5(3) . . ?
O23 Co2 O33 87.4(2) . . ?
O23 Co2 O13 92.0(2) . . ?
O33 Co2 O13 84.8(2) . . ?
O23 Co2 N004 177.4(3) . . ?
O33 Co2 N004 94.6(3) . . ?
O13 Co2 N004 89.9(3) . . ?
O23 Co2 N005 91.6(3) . . ?
O33 Co2 N005 93.3(3) . . ?
O13 Co2 N005 175.8(3) . . ?
N004 Co2 N005 86.5(3) . . ?
O23 Co2 N006 90.9(2) . . ?
O33 Co2 N006 177.9(2) . . ?
O13 Co2 N006 94.1(2) . . ?
N004 Co2 N006 87.2(3) . . ?
N005 Co2 N006 87.9(3) . . ?
OWT1 Na01 OWB1 168.3(2) . . ?
OWT1 Na01 O32 90.4(2) . . ?
OWB1 Na01 O32 83.7(2) . . ?
OWT1 Na01 O24 91.3(2) . 1_655 ?
OWB1 Na01 O24 96.9(2) . 1_655 ?
O32 Na01 O24 166.4(2) . 1_655 ?
OWT1 Na01 OTF3 100.4(2) . . ?
OWB1 Na01 OTF3 89.7(2) . . ?
O32 Na01 OTF3 90.0(2) . . ?
O24 Na01 OTF3 76.4(2) 1_655 . ?
OWT1 Na01 OWB2 94.7(2) . . ?
OWB1 Na01 OWB2 76.8(2) . . ?
O32 Na01 OWB2 102.1(2) . . ?
O24 Na01 OWB2 91.13(19) 1_655 . ?
OTF3 Na01 OWB2 160.5(2) . . ?
OWT1 Na01 Na02 128.55(19) . . ?
OWB1 Na01 Na02 40.39(16) . . ?
O32 Na01 Na02 79.53(15) . . ?
O24 Na01 Na02 109.62(15) 1_655 . ?
OTF3 Na01 Na02 129.6(2) . . ?
OWB2 Na01 Na02 40.91(15) . . ?
OWT1 Na01 HB1 168.2(14) . . ?
OWB1 Na01 HB1 17.9(12) . . ?
O32 Na01 HB1 100.6(12) . . ?
O24 Na01 HB1 79.0(12) 1_655 . ?
OTF3 Na01 HB1 83.9(19) . . ?
OWB2 Na01 HB1 79.0(19) . . ?
Na02 Na01 HB1 50.9(17) . . ?
OWT2 Na02 O34 83.0(2) . . ?
OWT2 Na02 OWB2 165.2(3) . . ?
O34 Na02 OWB2 93.1(2) . . ?
OWT2 Na02 OWB1 87.8(3) . . ?
O34 Na02 OWB1 89.4(2) . . ?
OWB2 Na02 OWB1 77.8(2) . . ?
OWT2 Na02 OTF6 107.9(4) . . ?
O34 Na02 OTF6 103.0(3) . . ?
OWB2 Na02 OTF6 86.9(3) . . ?
OWB1 Na02 OTF6 160.9(3) . . ?
OWT2 Na02 O14 86.6(2) . 1_655 ?
O34 Na02 O14 168.7(2) . 1_655 ?
OWB2 Na02 O14 96.1(2) . 1_655 ?
OWB1 Na02 O14 86.13(19) . 1_655 ?
OTF6 Na02 O14 84.1(2) . 1_655 ?
OWT2 Na02 Na01 121.6(3) . . ?
O34 Na02 Na01 76.69(15) . . ?
OWB2 Na02 Na01 43.69(16) . . ?
OWB1 Na02 Na01 38.70(16) . . ?
OTF6 Na02 Na01 129.8(2) . . ?
O14 Na02 Na01 105.63(15) 1_655 . ?
Na02 OWT2 HT3 116(10) . . ?
Na02 OWT2 HT4 113(10) . . ?
HT3 OWT2 HT4 102(5) . . ?
Mo2 O23 Co2 116.7(2) . . ?
Mo1 O11 Co1 116.7(2) . . ?
Mo1 O13 Co2 129.8(3) . . ?
Mo1 O13 Mo3 108.9(2) . . ?
Co2 O13 Mo3 90.31(19) . . ?
Mo1 O14 Na02 134.3(3) . 1_455 ?
Mo3 O33 Co2 113.9(2) . . ?
Mo2 O24 Na01 132.3(3) . 1_455 ?
Mo2 O21 Co1 126.7(3) . . ?
Mo2 O21 Mo3 108.7(2) . . ?
Co1 O21 Mo3 91.93(18) . . ?
Mo3 O32 Na01 133.6(3) . . ?
Mo3 O34 Na02 140.1(3) . . ?
Mo3 O31 Co1 115.3(3) . . ?
Na01 OWT1 HT1 131(6) . . ?
Na01 OWT1 HT2 118(6) . . ?
HT1 OWT1 HT2 105(4) . . ?
Na01 OWB1 Na02 100.9(2) . . ?
Na01 OWB1 HB1 104(7) . . ?
Na02 OWB1 HB1 114(7) . . ?
Na01 OWB1 HB2 114(7) . . ?
Na02 OWB1 HB2 120(7) . . ?
HB1 OWB1 HB2 103(4) . . ?
Na02 OWB2 Na01 95.4(2) . . ?
Na02 OWB2 HB3 121(7) . . ?
Na01 OWB2 HB3 106(7) . . ?
Na02 OWB2 HB4 116(7) . . ?
Na01 OWB2 HB4 113(7) . . ?
HB3 OWB2 HB4 105(4) . . ?
C012 N001 C016 113.4(7) . . ?
C012 N001 Co1 111.0(6) . . ?
C016 N001 Co1 105.4(5) . . ?
C012 N001 H0N1 117(8) . . ?
C016 N001 H0N1 106(8) . . ?
Co1 N001 H0N1 104(7) . . ?
C011 N002 C013 114.6(6) . . ?
C011 N002 Co1 106.1(5) . . ?
C013 N002 Co1 111.0(5) . . ?
C011 N002 H0N2 110(7) . . ?
C013 N002 H0N2 115(7) . . ?
Co1 N002 H0N2 98(7) . . ?
C014 N003 C015 112.7(7) . . ?
C014 N003 Co1 106.4(5) . . ?
C015 N003 Co1 110.8(5) . . ?
C014 N003 H0N3 107(7) . . ?
C015 N003 H0N3 114(7) . . ?
Co1 N003 H0N3 105(7) . . ?
N002 C011 C012 107.6(7) . . ?
N002 C011 H11A 110.2 . . ?
C012 C011 H11A 110.2 . . ?
N002 C011 H11B 110.2 . . ?
C012 C011 H11B 110.2 . . ?
H11A C011 H11B 108.5 . . ?
N001 C012 C011 109.3(6) . . ?
N001 C012 H12A 109.8 . . ?
C011 C012 H12A 109.8 . . ?
N001 C012 H12B 109.8 . . ?
C011 C012 H12B 109.8 . . ?
H12A C012 H12B 108.3 . . ?
N002 C013 C014 108.8(6) . . ?
N002 C013 H13A 109.9 . . ?
C014 C013 H13A 109.9 . . ?
N002 C013 H13B 109.9 . . ?
C014 C013 H13B 109.9 . . ?
H13A C013 H13B 108.3 . . ?
N003 C014 C013 108.2(7) . . ?
N003 C014 H14A 110.1 . . ?
C013 C014 H14A 110.1 . . ?
N003 C014 H14B 110.1 . . ?
C013 C014 H14B 110.1 . . ?
H14A C014 H14B 108.4 . . ?
N003 C015 C016 108.5(7) . . ?
N003 C015 H15A 110.0 . . ?
C016 C015 H15A 110.0 . . ?
N003 C015 H15B 110.0 . . ?
C016 C015 H15B 110.0 . . ?
H15A C015 H15B 108.4 . . ?
N001 C016 C015 108.5(8) . . ?
N001 C016 H17A 110.0 . . ?
C015 C016 H17A 110.0 . . ?
N001 C016 H17B 110.0 . . ?
C015 C016 H17B 110.0 . . ?
H17A C016 H17B 108.4 . . ?
C021 N004 C026 114.0(7) . . ?
C021 N004 Co2 106.9(5) . . ?
C026 N004 Co2 110.3(5) . . ?
C021 N004 H0N4 118(7) . . ?
C026 N004 H0N4 104(7) . . ?
Co2 N004 H0N4 102(7) . . ?
C023 N005 C022 113.7(7) . . ?
C023 N005 Co2 106.2(5) . . ?
C022 N005 Co2 110.1(6) . . ?
C023 N005 H0N5 110(7) . . ?
C022 N005 H0N5 115(7) . . ?
Co2 N005 H0N5 101(7) . . ?
C025 N006 C024 112.9(6) . . ?
C025 N006 Co2 106.4(4) . . ?
C024 N006 Co2 110.6(5) . . ?
C025 N006 H0N6 111(6) . . ?
C024 N006 H0N6 105.5(18) . . ?
Co2 N006 H0N6 111(5) . . ?
N004 C021 C022 107.4(7) . . ?
N004 C021 H21A 110.2 . . ?
C022 C021 H21A 110.2 . . ?
N004 C021 H21B 110.2 . . ?
C022 C021 H21B 110.2 . . ?
H21A C021 H21B 108.5 . . ?
C021 C022 N005 109.3(7) . . ?
C021 C022 H22A 109.8 . . ?
N005 C022 H22A 109.8 . . ?
C021 C022 H22B 109.8 . . ?
N005 C022 H22B 109.8 . . ?
H22A C022 H22B 108.3 . . ?
N005 C023 C024 108.9(7) . . ?
N005 C023 H23A 109.9 . . ?
C024 C023 H23A 109.9 . . ?
N005 C023 H23B 109.9 . . ?
C024 C023 H23B 109.9 . . ?
H23A C023 H23B 108.3 . . ?
N006 C024 C023 109.0(6) . . ?
N006 C024 H24A 109.9 . . ?
C023 C024 H24A 109.9 . . ?
N006 C024 H24B 109.9 . . ?
C023 C024 H24B 109.9 . . ?
H24A C024 H24B 108.3 . . ?
N006 C025 C026 108.1(6) . . ?
N006 C025 H25A 110.1 . . ?
C026 C025 H25A 110.1 . . ?
N006 C025 H25B 110.1 . . ?
C026 C025 H25B 110.1 . . ?
H25A C025 H25B 108.4 . . ?
N004 C026 C025 109.4(6) . . ?
N004 C026 H26A 109.8 . . ?
C025 C026 H26A 109.8 . . ?
N004 C026 H26B 109.8 . . ?
C025 C026 H26B 109.8 . . ?
H26A C026 H26B 108.2 . . ?
OTF3 STF1 OTF2 115.7(4) . . ?
OTF3 STF1 OTF1 115.5(4) . . ?
OTF2 STF1 OTF1 113.3(5) . . ?
OTF3 STF1 CTF1 102.9(4) . . ?
OTF2 STF1 CTF1 103.1(5) . . ?
OTF1 STF1 CTF1 104.0(5) . . ?
STF1 OTF3 Na01 124.8(4) . . ?
FTF2 CTF1 FTF1 107.8(9) . . ?
FTF2 CTF1 FTF3 108.2(8) . . ?
FTF1 CTF1 FTF3 107.2(8) . . ?
FTF2 CTF1 STF1 111.6(7) . . ?
FTF1 CTF1 STF1 111.7(7) . . ?
FTF3 CTF1 STF1 110.1(8) . . ?
OTF4 STF2 OTF5 115.5(6) . . ?
OTF4 STF2 OTF6 117.0(6) . . ?
OTF5 STF2 OTF6 114.9(5) . . ?
OTF4 STF2 CTF2 102.7(4) . . ?
OTF5 STF2 CTF2 102.1(5) . . ?
OTF6 STF2 CTF2 101.2(4) . . ?
STF2 OTF6 Na02 141.0(5) . . ?
FTF6 CTF2 FTF4 106.0(7) . . ?
FTF6 CTF2 FTF5 108.0(7) . . ?
FTF4 CTF2 FTF5 105.9(7) . . ?
FTF6 CTF2 STF2 112.3(6) . . ?
FTF4 CTF2 STF2 112.7(6) . . ?
FTF5 CTF2 STF2 111.6(6) . . ?
OW3C OW3 OW3B 119(3) . . ?

_refine_diff_density_max         2.281
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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 1575267'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_4                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: The isolated oxygen atoms are assigned to 
water oxygens.Of couse, they should have hydrogen
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron densities.
;
_vrf_PLAT430_4                   
;
PROBLEM: Short Inter D...A Contact
RESPONSE: The appropriate number of water molecules 
per asymmetric unit was estimated from the results 
elemental analyses and TG measurements. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H35 Co2 Mo5 O18, (H2 O)4.5'
_chemical_formula_sum            'C17 H44 Co2 Mo5 N7 O22.50'
_chemical_formula_weight         1304.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   17.2313(6)
_cell_length_b                   22.1991(7)
_cell_length_c                   19.1579(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.07(1)
_cell_angle_gamma                90
_cell_volume                     7041.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9055
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      72.62

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_F_000             5112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    22.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.3904
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
The wR2 (int) value was improved from 0.1257 to 0.0710 after
the absorption corrections by unisg SADABS program.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54976
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_max         72.651
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13920
_reflns_number_gt                12520
_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.

The isolated oxygen atoms are assigned to 
water oxygens. Of couse, they should have hydrogen 
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron dencities.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_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)+(0.0302P)²+27.5884P] 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         13920
_refine_ls_number_parameters     964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Mo1 Mo 0.79748(2) 0.60340(2) 0.57749(2) 0.01202(8) Uani 1 1 d . . . . .
Mo2 Mo 0.59271(2) 0.61301(2) 0.48894(2) 0.01013(8) Uani 1 1 d . . . . .
Mo3 Mo 0.72793(2) 0.62747(2) 0.39382(2) 0.01150(8) Uani 1 1 d . . . . .
Mo4 Mo 0.67462(2) 0.48407(2) 0.54984(2) 0.01148(8) Uani 1 1 d . . . . .
Mo5 Mo 0.80060(2) 0.49704(2) 0.45501(2) 0.01273(8) Uani 1 1 d . . . . .
Co1 Co 0.71195(4) 0.71654(3) 0.50934(4) 0.01118(15) Uani 1 1 d . . . . .
Co2 Co 0.53415(5) 0.57117(4) 0.30552(4) 0.01558(17) Uani 1 1 d . . . . .
O1 O 0.8623(2) 0.64738(15) 0.64330(19) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.69126(19) 0.65084(14) 0.56552(17) 0.0132(6) Uani 1 1 d . . . . .
O3 O 0.79015(18) 0.66213(14) 0.49150(17) 0.0136(6) Uani 1 1 d . . . . .
O4 O 0.7597(2) 0.54690(15) 0.62570(17) 0.0159(7) Uani 1 1 d . . . . .
O5 O 0.86438(19) 0.55877(14) 0.54156(17) 0.0151(7) Uani 1 1 d . . . . .
O6 O 0.70739(19) 0.55801(13) 0.48042(16) 0.0119(6) Uani 1 1 d . . . . .
O7 O 0.5255(2) 0.66077(15) 0.51108(18) 0.0177(7) Uani 1 1 d . . . . .
O8 O 0.64287(19) 0.67021(14) 0.43218(16) 0.0128(6) Uani 1 1 d . . . . .
O9 O 0.53695(19) 0.57995(14) 0.40574(17) 0.0148(6) Uani 1 1 d . . . . .
O10 O 0.60009(18) 0.54935(14) 0.55363(17) 0.0132(6) Uani 1 1 d . . . . .
O11 O 0.6453(2) 0.59246(15) 0.33071(17) 0.0168(7) Uani 1 1 d . . . . .
O012 O 0.7516(2) 0.68564(15) 0.34467(18) 0.0171(7) Uani 1 1 d . . . . .
O13 O 0.80941(19) 0.57146(14) 0.39785(18) 0.0154(7) Uani 1 1 d . . . . .
O14 O 0.6731(2) 0.44021(15) 0.62399(18) 0.0182(7) Uani 1 1 d . . . . .
O15 O 0.77332(19) 0.45630(14) 0.53258(17) 0.0141(6) Uani 1 1 d . . . . .
O16 O 0.6115(2) 0.44777(14) 0.47782(18) 0.0163(7) Uani 1 1 d . . . . .
O17 O 0.8909(2) 0.46326(15) 0.45811(19) 0.0185(7) Uani 1 1 d . . . . .
O18 O 0.7322(2) 0.46235(14) 0.38377(17) 0.0169(7) Uani 1 1 d . . . . .
N12 N 0.6273(2) 0.76941(17) 0.5243(2) 0.0139(8) Uani 1 1 d . . . . .
H01C H 0.5819 0.7439 0.5306 0.017 Uiso 1 1 calc R U . . .
N13 N 0.7347(2) 0.77962(17) 0.4472(2) 0.0166(8) Uani 1 1 d . . . . .
H01D H 0.7333 0.7617 0.3990 0.020 Uiso 1 1 calc R U . . .
N21 N 0.5597(2) 0.48608(19) 0.3178(2) 0.0176(8) Uani 1 1 d . . . . .
H01N H 0.6093 0.4811 0.3594 0.021 Uiso 1 1 calc R U . . .
NPY1 N 0.5045(3) 0.65779(19) 0.2920(2) 0.0221(9) Uani 1 1 d . . . . .
N011 N 0.7848(2) 0.76022(18) 0.5900(2) 0.0181(8) Uani 1 1 d . . . . .
H1Q H 0.8273 0.7318 0.6176 0.022 Uiso 1 1 calc R U . . .
N022 N 0.4215(3) 0.54479(19) 0.2742(2) 0.0218(9) Uani 1 1 d . . . . .
H1U H 0.3912 0.5655 0.3049 0.026 Uiso 1 1 calc R U . . .
N023 N 0.5331(3) 0.5606(2) 0.2045(2) 0.0267(10) Uani 1 1 d . . . . .
H1X H 0.5531 0.5984 0.1870 0.032 Uiso 1 1 calc R U . . .
C02A C 0.6580(3) 0.8073(2) 0.5907(3) 0.0203(10) Uani 1 1 d . . . . .
H06J H 0.6170 0.8093 0.6181 0.024 Uiso 1 1 calc R U . . .
H06K H 0.6685 0.8488 0.5767 0.024 Uiso 1 1 calc R U . . .
C02B C 0.3873(3) 0.5641(3) 0.1978(3) 0.0274(12) Uani 1 1 d . . . . .
H04E H 0.3776 0.6081 0.1954 0.033 Uiso 1 1 calc R U . . .
H04H H 0.3354 0.5433 0.1761 0.033 Uiso 1 1 calc R U . . .
C02D C 0.4142(3) 0.4771(2) 0.2826(3) 0.0186(10) Uani 1 1 d . . . . .
H04J H 0.3668 0.4677 0.3004 0.022 Uiso 1 1 calc R U . . .
H04K H 0.4075 0.4568 0.2353 0.022 Uiso 1 1 calc R U . . .
C02G C 0.5756(3) 0.4605(2) 0.2512(3) 0.0242(11) Uani 1 1 d . . . . .
H04L H 0.5283 0.4368 0.2236 0.029 Uiso 1 1 calc R U . . .
H04M H 0.6229 0.4332 0.2649 0.029 Uiso 1 1 calc R U . . .
C02I C 0.7352(3) 0.7798(2) 0.6378(3) 0.0190(10) Uani 1 1 d . . . . .
H06L H 0.7651 0.8098 0.6734 0.023 Uiso 1 1 calc R U . . .
H06M H 0.7225 0.7449 0.6648 0.023 Uiso 1 1 calc R U . . .
C02J C 0.5469(4) 0.6959(2) 0.2621(3) 0.0281(12) Uani 1 1 d . . . . .
H02J H 0.5918 0.6810 0.2478 0.034 Uiso 1 1 calc R U . . .
C02N C 0.4482(4) 0.5476(3) 0.1572(3) 0.0323(14) Uani 1 1 d . . . . .
H04P H 0.4375 0.5713 0.1117 0.039 Uiso 1 1 calc R U . . .
H04Q H 0.4432 0.5043 0.1442 0.039 Uiso 1 1 calc R U . . .
C02S C 0.4422(3) 0.6800(2) 0.3137(3) 0.0258(12) Uani 1 1 d . . . . .
H02S H 0.4134 0.6537 0.3367 0.031 Uiso 1 1 calc R U . . .
C02T C 0.5918(4) 0.5109(3) 0.2046(3) 0.0314(13) Uani 1 1 d . . . . .
H04T H 0.6478 0.5258 0.2242 0.038 Uiso 1 1 calc R U . . .
H04U H 0.5852 0.4964 0.1544 0.038 Uiso 1 1 calc R U . . .
C02V C 0.4615(4) 0.7784(3) 0.2713(3) 0.0348(15) Uani 1 1 d . . . . .
H02V H 0.4460 0.8194 0.2628 0.042 Uiso 1 1 calc R U . . .
C02W C 0.4188(4) 0.7398(3) 0.3037(3) 0.0323(13) Uani 1 1 d . . . . .
H02W H 0.3741 0.7541 0.3189 0.039 Uiso 1 1 calc R U . . .
C02X C 0.5268(4) 0.7561(3) 0.2515(3) 0.0357(15) Uani 1 1 d . . . . .
H02X H 0.5581 0.7821 0.2307 0.043 Uiso 1 1 calc R U . . .
C020 C 0.5984(3) 0.8041(2) 0.4557(3) 0.0197(10) Uani 1 1 d . . . . .
H06A H 0.5634 0.8377 0.4624 0.024 Uiso 1 1 calc R U . . .
H06B H 0.5666 0.7777 0.4165 0.024 Uiso 1 1 calc R U . . .
C021 C 0.6718(3) 0.8283(2) 0.4358(3) 0.0203(10) Uani 1 1 d . . . . .
H06C H 0.6563 0.8413 0.3844 0.024 Uiso 1 1 calc R U . . .
H06D H 0.6938 0.8636 0.4665 0.024 Uiso 1 1 calc R U . . .
C022 C 0.8249(3) 0.8114(2) 0.5625(3) 0.0219(11) Uani 1 1 d . . . . .
H06E H 0.8824 0.8141 0.5906 0.026 Uiso 1 1 calc R U . . .
H06F H 0.7981 0.8499 0.5679 0.026 Uiso 1 1 calc R U . . .
C024 C 0.4907(3) 0.4561(2) 0.3366(3) 0.0198(10) Uani 1 1 d . . . . .
H05C H 0.4900 0.4671 0.3866 0.024 Uiso 1 1 calc R U . . .
H05D H 0.4956 0.4117 0.3341 0.024 Uiso 1 1 calc R U . . .
C029 C 0.8181(3) 0.7999(2) 0.4830(3) 0.0219(11) Uani 1 1 d . . . . .
H06H H 0.8301 0.8372 0.4598 0.026 Uiso 1 1 calc R U . . .
H06I H 0.8572 0.7686 0.4784 0.026 Uiso 1 1 calc R U . . .
Mo0A Mo 0.79677(2) 1.11324(2) 0.56779(2) 0.01848(9) Uani 1 1 d . . . . .
Mo0B Mo 0.60163(2) 1.12103(2) 0.45843(2) 0.01399(9) Uani 1 1 d . . . . .
Mo0C Mo 0.75377(2) 1.11639(2) 0.37952(2) 0.01342(8) Uani 1 1 d . . . . .
Mo0D Mo 0.66856(2) 0.99712(2) 0.54446(2) 0.01662(9) Uani 1 1 d . . . . .
Mo0E Mo 0.81267(2) 0.99268(2) 0.46850(2) 0.01639(9) Uani 1 1 d . . . . .
Co0A Co 0.72763(5) 1.21926(3) 0.47175(5) 0.01746(17) Uani 1 1 d . . . . .
Co0B Co 0.56567(4) 1.05704(3) 0.28421(4) 0.01183(15) Uani 1 1 d . . . . .
O00A O 0.8527(2) 1.16242(16) 0.6310(2) 0.0261(8) Uani 1 1 d . . . . .
O00B O 0.6939(2) 1.16415(15) 0.53340(19) 0.0194(7) Uani 1 1 d . . . . .
O00C O 0.80726(19) 1.15927(14) 0.47540(18) 0.0175(7) Uani 1 1 d . . . . .
O00D O 0.7465(2) 1.06565(16) 0.61702(19) 0.0218(8) Uani 1 1 d . . . . .
O00E O 0.8693(2) 1.06068(15) 0.55142(19) 0.0217(8) Uani 1 1 d . . . . .
O00F O 0.7157(2) 1.05933(14) 0.47278(17) 0.0155(7) Uani 1 1 d . . . . .
O00G O 0.5324(2) 1.17557(15) 0.4614(2) 0.0208(7) Uani 1 1 d . . . . .
O00H O 0.66460(19) 1.16692(14) 0.39917(18) 0.0169(7) Uani 1 1 d . . . . .
O00I O 0.55436(19) 1.08238(15) 0.37624(18) 0.0167(7) Uani 1 1 d . . . . .
O00J O 0.5927(2) 1.06585(15) 0.52828(18) 0.0192(7) Uani 1 1 d . . . . .
O00K O 0.6776(2) 1.07404(14) 0.31668(17) 0.0152(7) Uani 1 1 d . . . . .
O00L O 0.7895(2) 1.16379(16) 0.3253(2) 0.0222(7) Uani 1 1 d . . . . .
O00M O 0.8339(2) 1.05908(15) 0.40701(18) 0.0181(7) Uani 1 1 d . . . . .
O00N O 0.6561(2) 0.96406(16) 0.62146(19) 0.0259(8) Uani 1 1 d . . . . .
O00O O 0.7722(2) 0.96244(15) 0.54467(18) 0.0201(7) Uani 1 1 d . . . . .
O00P O 0.6125(2) 0.95349(15) 0.47545(18) 0.0189(7) Uani 1 1 d . . . . .
O00Q O 0.9029(2) 0.95562(17) 0.4855(2) 0.0271(8) Uani 1 1 d . . . . .
O00R O 0.7504(2) 0.95326(15) 0.39674(18) 0.0188(7) Uani 1 1 d . . . . .
N0B2 N 0.5805(2) 1.02328(18) 0.1938(2) 0.0148(8) Uani 1 1 d . . . . .
H01I H 0.6089 1.0535 0.1710 0.018 Uiso 1 1 calc R U . . .
NPY2 N 0.5473(2) 1.14123(18) 0.2480(2) 0.0163(8) Uani 1 1 d . . . . .
N0B1 N 0.5765(2) 0.97421(18) 0.3198(2) 0.0153(8) Uani 1 1 d . . . . .
H01L H 0.6201 0.9729 0.3667 0.018 Uiso 1 1 calc R U . . .
N0A1 N 0.7960(3) 1.26826(19) 0.5480(3) 0.0241(10) Uani 1 1 d . . . . .
H01M H 0.8215 1.2421 0.5907 0.029 Uiso 1 1 calc R U . . .
N0A2 N 0.6424(3) 1.27691(19) 0.4704(3) 0.0260(10) Uani 1 1 d . . . . .
H1O H 0.5898 1.2549 0.4600 0.031 Uiso 1 1 calc R U . . .
N0B3 N 0.4516(2) 1.03762(18) 0.2438(2) 0.0160(8) Uani 1 1 d . . . . .
H1R H 0.4186 1.0685 0.2607 0.019 Uiso 1 1 calc R U . . .
N0A3 N 0.7591(3) 1.27315(18) 0.4034(3) 0.0236(10) Uani 1 1 d . . . . .
H1S H 0.7807 1.2475 0.3702 0.028 Uiso 1 1 calc R U . . .
C02C C 0.5991(3) 0.9325(2) 0.2670(2) 0.0162(9) Uani 1 1 d . . . . .
H02I H 0.5508 0.9102 0.2387 0.019 Uiso 1 1 calc R U . . .
H03J H 0.6396 0.9030 0.2935 0.019 Uiso 1 1 calc R U . . .
C02E C 0.4901(3) 1.1749(2) 0.2644(3) 0.0207(10) Uani 1 1 d . . . . .
H02E H 0.4612 1.1581 0.2954 0.025 Uiso 1 1 calc R U . . .
C02F C 0.4314(3) 0.9763(2) 0.2676(3) 0.0197(10) Uani 1 1 d . . . . .
H02K H 0.4273 0.9466 0.2282 0.024 Uiso 1 1 calc R U . . .
H05L H 0.3790 0.9776 0.2794 0.024 Uiso 1 1 calc R U . . .
C02H C 0.5902(3) 1.1658(2) 0.2068(3) 0.0216(10) Uani 1 1 d . . . . .
H02H H 0.6326 1.1431 0.1967 0.026 Uiso 1 1 calc R U . . .
C02K C 0.6599(4) 1.3029(3) 0.5429(3) 0.0295(12) Uani 1 1 d . . . . .
H03L H 0.6434 1.2744 0.5759 0.035 Uiso 1 1 calc R U . . .
H02M H 0.6286 1.3405 0.5411 0.035 Uiso 1 1 calc R U . . .
C02L C 0.4714(3) 1.2324(2) 0.2387(3) 0.0272(12) Uani 1 1 d . . . . .
H02L H 0.4306 1.2549 0.2517 0.033 Uiso 1 1 calc R U . . .
C02M C 0.8248(4) 1.3148(3) 0.4416(3) 0.0351(14) Uani 1 1 d . . . . .
H02N H 0.8029 1.3560 0.4424 0.042 Uiso 1 1 calc R U . . .
H02O H 0.8671 1.3163 0.4157 0.042 Uiso 1 1 calc R U . . .
C02O C 0.8604(4) 1.2930(3) 0.5177(4) 0.0399(15) Uani 1 1 d . . . . .
H02P H 0.9010 1.2614 0.5180 0.048 Uiso 1 1 calc R U . . .
H02Q H 0.8881 1.3268 0.5484 0.048 Uiso 1 1 calc R U . . .
C02Q C 0.7477(4) 1.3160(3) 0.5710(4) 0.0384(15) Uani 1 1 d . . . . .
H03R H 0.7628 1.3183 0.6247 0.046 Uiso 1 1 calc R U . . .
H03S H 0.7596 1.3555 0.5522 0.046 Uiso 1 1 calc R U . . .
C02R C 0.5138(3) 1.2572(2) 0.1932(3) 0.0293(12) Uani 1 1 d . . . . .
H02R H 0.5012 1.2962 0.1730 0.035 Uiso 1 1 calc R U . . .
C02U C 0.5746(3) 1.2234(2) 0.1785(3) 0.0264(12) Uani 1 1 d . . . . .
H02U H 0.6056 1.2396 0.1490 0.032 Uiso 1 1 calc R U . . .
C02Y C 0.6379(4) 1.3230(3) 0.4104(3) 0.0392(15) Uani 1 1 d . . . . .
H02T H 0.5806 1.3297 0.3835 0.047 Uiso 1 1 calc R U . . .
H02$ H 0.6604 1.3618 0.4324 0.047 Uiso 1 1 calc R U . . .
C02Z C 0.6834(4) 1.3025(3) 0.3586(4) 0.0409(16) Uani 1 1 d . . . . .
H03$ H 0.6967 1.3373 0.3316 0.049 Uiso 1 1 calc R U . . .
H02 H 0.6508 1.2735 0.3232 0.049 Uiso 1 1 calc R U . . .
C023 C 0.4346(3) 1.0423(2) 0.1629(2) 0.0176(10) Uani 1 1 d . . . . .
H02A H 0.4345 1.0851 0.1482 0.021 Uiso 1 1 calc R U . . .
H02B H 0.3810 1.0248 0.1389 0.021 Uiso 1 1 calc R U . . .
C025 C 0.5003(3) 1.0081(2) 0.1412(2) 0.0176(10) Uani 1 1 d . . . . .
H02C H 0.4903 0.9642 0.1420 0.021 Uiso 1 1 calc R U . . .
H02D H 0.5006 1.0195 0.0913 0.021 Uiso 1 1 calc R U . . .
C026 C 0.4984(3) 0.9584(2) 0.3342(3) 0.0181(10) Uani 1 1 d . . . . .
H03E H 0.4926 0.9804 0.3775 0.022 Uiso 1 1 calc R U . . .
H02F H 0.4961 0.9146 0.3433 0.022 Uiso 1 1 calc R U . . .
C028 C 0.6337(3) 0.9695(2) 0.2164(3) 0.0169(10) Uani 1 1 d . . . . .
H02G H 0.6894 0.9824 0.2416 0.020 Uiso 1 1 calc R U . . .
H03H H 0.6351 0.9454 0.1733 0.020 Uiso 1 1 calc R U . . .
OW1 O 0.3005(2) 1.10217(17) 0.2494(2) 0.0269(8) Uani 1 1 d . . . . .
OW2 O 0.5187(2) 1.11960(17) 0.0212(2) 0.0303(9) Uani 1 1 d . . . . .
OW3 O 0.3757(3) 1.33228(19) 0.3104(2) 0.0345(9) Uani 1 1 d . . . . .
OW4 O 0.7063(3) 0.7900(2) 0.2493(3) 0.0483(12) Uani 1 1 d . . . . .
OW5 O 0.6762(3) 0.36955(19) 0.1755(3) 0.0421(11) Uani 1 1 d . . . . .
OW6 O 0.5271(3) 0.6643(2) 0.0949(3) 0.0491(12) Uani 1 1 d . . . . .
OW7 O 1.0157(3) 1.2902(2) 0.4189(3) 0.0481(12) Uani 1 1 d . . . . .
OW8 O 0.5185(3) 0.3749(2) 0.0794(4) 0.0678(18) Uani 1 1 d . . . . .
OW9 O 0.2107(4) 1.3645(3) 0.2263(3) 0.0737(19) 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 O1 1.735(3) . ?
Mo1 O4 1.784(3) . ?
Mo1 O5 1.795(3) . ?
Mo1 O2 2.069(3) . ?
Mo1 O3 2.077(3) . ?
Mo1 O6 2.299(3) . ?
Mo1 Co1 3.0200(8) . ?
Mo2 O7 1.708(3) . ?
Mo2 O9 1.776(3) . ?
Mo2 O10 1.861(3) . ?
Mo2 O8 2.015(3) . ?
Mo2 O2 2.089(3) . ?
Mo2 O6 2.367(3) . ?
Mo2 Co1 3.0351(8) . ?
Mo3 O012 1.713(3) . ?
Mo3 O11 1.772(3) . ?
Mo3 O13 1.861(3) . ?
Mo3 O3 2.033(3) . ?
Mo3 O8 2.046(3) . ?
Mo3 O6 2.362(3) . ?
Mo3 Co1 3.0366(8) . ?
Mo4 O16 1.705(3) . ?
Mo4 O14 1.728(3) . ?
Mo4 O15 1.922(3) . ?
Mo4 O10 1.951(3) . ?
Mo4 O4 2.242(3) . ?
Mo4 O6 2.280(3) . ?
Mo4 Mo5 3.2061(5) . ?
Mo5 O17 1.714(3) . ?
Mo5 O18 1.719(3) . ?
Mo5 O15 1.906(3) . ?
Mo5 O13 2.011(3) . ?
Mo5 O5 2.197(3) . ?
Mo5 O6 2.254(3) . ?
Co1 O2 1.904(3) . ?
Co1 O3 1.910(3) . ?
Co1 O8 1.920(3) . ?
Co1 N13 1.946(4) . ?
Co1 N12 1.953(4) . ?
Co1 N011 1.957(4) . ?
Co2 O11 1.901(3) . ?
Co2 O9 1.917(3) . ?
Co2 N21 1.939(4) . ?
Co2 N023 1.945(4) . ?
Co2 N022 1.955(4) . ?
Co2 NPY1 1.988(4) . ?
N12 C020 1.484(6) . ?
N12 C02A 1.495(6) . ?
N12 H01C 1.0000 . ?
N13 C029 1.481(6) . ?
N13 C021 1.503(6) . ?
N13 H01D 1.0000 . ?
N21 C02G 1.491(6) . ?
N21 C024 1.492(6) . ?
N21 H01N 1.0000 . ?
NPY1 C02J 1.345(7) . ?
NPY1 C02S 1.347(7) . ?
N011 C02I 1.480(7) . ?
N011 C022 1.500(6) . ?
N011 H1Q 1.0000 . ?
N022 C02B 1.482(6) . ?
N022 C02D 1.519(6) . ?
N022 H1U 1.0000 . ?
N023 C02T 1.496(8) . ?
N023 C02N 1.520(7) . ?
N023 H1X 1.0000 . ?
C02A C02I 1.513(7) . ?
C02A H06J 0.9900 . ?
C02A H06K 0.9900 . ?
C02B C02N 1.514(9) . ?
C02B H04E 0.9900 . ?
C02B H04H 0.9900 . ?
C02D C024 1.506(7) . ?
C02D H04J 0.9900 . ?
C02D H04K 0.9900 . ?
C02G C02T 1.506(8) . ?
C02G H04L 0.9900 . ?
C02G H04M 0.9900 . ?
C02I H06L 0.9900 . ?
C02I H06M 0.9900 . ?
C02J C02X 1.381(8) . ?
C02J H02J 0.9500 . ?
C02N H04P 0.9900 . ?
C02N H04Q 0.9900 . ?
C02S C02W 1.386(8) . ?
C02S H02S 0.9500 . ?
C02T H04T 0.9900 . ?
C02T H04U 0.9900 . ?
C02V C02X 1.375(10) . ?
C02V C02W 1.385(9) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C020 C021 1.517(7) . ?
C020 H06A 0.9900 . ?
C020 H06B 0.9900 . ?
C021 H06C 0.9900 . ?
C021 H06D 0.9900 . ?
C022 C029 1.515(8) . ?
C022 H06E 0.9900 . ?
C022 H06F 0.9900 . ?
C024 H05C 0.9900 . ?
C024 H05D 0.9900 . ?
C029 H06H 0.9900 . ?
C029 H06I 0.9900 . ?
Mo0A O00A 1.715(4) . ?
Mo0A O00D 1.791(4) . ?
Mo0A O00E 1.800(3) . ?
Mo0A O00B 2.051(3) . ?
Mo0A O00C 2.094(3) . ?
Mo0A O00F 2.300(3) . ?
Mo0A Co0A 3.0215(9) . ?
Mo0B O00G 1.712(3) . ?
Mo0B O00I 1.780(3) . ?
Mo0B O00J 1.852(3) . ?
Mo0B O00H 2.046(3) . ?
Mo0B O00B 2.060(3) . ?
Mo0B O00F 2.348(3) . ?
Mo0B Co0A 3.0377(9) . ?
Mo0C O00L 1.709(4) . ?
Mo0C O00K 1.783(3) . ?
Mo0C O00M 1.843(3) . ?
Mo0C O00H 2.020(3) . ?
Mo0C O00C 2.047(3) . ?
Mo0C O00F 2.424(3) . ?
Mo0C Co0A 2.9968(9) . ?
Mo0D O00P 1.706(3) . ?
Mo0D O00N 1.714(4) . ?
Mo0D O00O 1.943(4) . ?
Mo0D O00J 1.977(3) . ?
Mo0D O00D 2.240(3) . ?
Mo0D O00F 2.251(3) . ?
Mo0D Mo0E 3.2085(6) . ?
Mo0E O00Q 1.709(4) . ?
Mo0E O00R 1.729(3) . ?
Mo0E O00O 1.905(4) . ?
Mo0E O00M 1.983(3) . ?
Mo0E O00E 2.213(3) . ?
Mo0E O00F 2.251(3) . ?
Co0A O00C 1.899(3) . ?
Co0A O00B 1.900(4) . ?
Co0A O00H 1.905(3) . ?
Co0A N0A1 1.937(4) . ?
Co0A N0A2 1.942(4) . ?
Co0A N0A3 1.957(5) . ?
Co0B O00K 1.894(3) . ?
Co0B O00I 1.911(3) . ?
Co0B N0B3 1.951(4) . ?
Co0B N0B1 1.952(4) . ?
Co0B N0B2 1.967(4) . ?
Co0B NPY2 1.988(4) . ?
N0B2 C028 1.494(6) . ?
N0B2 C025 1.506(6) . ?
N0B2 H01I 1.0000 . ?
NPY2 C02H 1.338(7) . ?
NPY2 C02E 1.341(6) . ?
N0B1 C026 1.489(6) . ?
N0B1 C02C 1.499(6) . ?
N0B1 H01L 1.0000 . ?
N0A1 C02Q 1.489(7) . ?
N0A1 C02O 1.493(8) . ?
N0A1 H01M 1.0000 . ?
N0A2 C02K 1.455(7) . ?
N0A2 C02Y 1.524(8) . ?
N0A2 H1O 1.0000 . ?
N0B3 C023 1.498(6) . ?
N0B3 C02F 1.507(6) . ?
N0B3 H1R 1.0000 . ?
N0A3 C02M 1.488(7) . ?
N0A3 C02Z 1.497(7) . ?
N0A3 H1S 1.0000 . ?
C02C C028 1.512(7) . ?
C02C H02I 0.9900 . ?
C02C H03J 0.9900 . ?
C02E C02L 1.375(7) . ?
C02E H02E 0.9500 . ?
C02F C026 1.518(7) . ?
C02F H02K 0.9900 . ?
C02F H05L 0.9900 . ?
C02H C02U 1.386(7) . ?
C02H H02H 0.9500 . ?
C02K C02Q 1.488(9) . ?
C02K H03L 0.9900 . ?
C02K H02M 0.9900 . ?
C02L C02R 1.395(9) . ?
C02L H02L 0.9500 . ?
C02M C02O 1.496(9) . ?
C02M H02N 0.9900 . ?
C02M H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02O H02Q 0.9900 . ?
C02Q H03R 0.9900 . ?
C02Q H03S 0.9900 . ?
C02R C02U 1.379(8) . ?
C02R H02R 0.9500 . ?
C02U H02U 0.9500 . ?
C02Y C02Z 1.496(10) . ?
C02Y H02T 0.9900 . ?
C02Y H02$ 0.9900 . ?
C02Z H03$ 0.9900 . ?
C02Z H02 0.9900 . ?
C023 C025 1.516(7) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C026 H03E 0.9900 . ?
C026 H02F 0.9900 . ?
C028 H02G 0.9900 . ?
C028 H03H 0.9900 . ?

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 O4 105.84(16) . . ?
O1 Mo1 O5 103.71(16) . . ?
O4 Mo1 O5 100.10(15) . . ?
O1 Mo1 O2 99.53(14) . . ?
O4 Mo1 O2 88.69(14) . . ?
O5 Mo1 O2 151.73(13) . . ?
O1 Mo1 O3 96.24(15) . . ?
O4 Mo1 O3 154.31(14) . . ?
O5 Mo1 O3 86.95(14) . . ?
O2 Mo1 O3 74.62(12) . . ?
O1 Mo1 O6 171.52(14) . . ?
O4 Mo1 O6 81.33(13) . . ?
O5 Mo1 O6 79.02(13) . . ?
O2 Mo1 O6 75.81(12) . . ?
O3 Mo1 O6 75.78(11) . . ?
O1 Mo1 Co1 89.14(11) . . ?
O4 Mo1 Co1 127.18(11) . . ?
O5 Mo1 Co1 125.56(11) . . ?
O2 Mo1 Co1 38.53(9) . . ?
O3 Mo1 Co1 38.72(9) . . ?
O6 Mo1 Co1 82.84(8) . . ?
O7 Mo2 O9 104.11(15) . . ?
O7 Mo2 O10 103.41(15) . . ?
O9 Mo2 O10 101.78(14) . . ?
O7 Mo2 O8 99.47(14) . . ?
O9 Mo2 O8 88.99(14) . . ?
O10 Mo2 O8 151.33(13) . . ?
O7 Mo2 O2 92.95(14) . . ?
O9 Mo2 O2 158.32(14) . . ?
O10 Mo2 O2 86.85(13) . . ?
O8 Mo2 O2 74.87(12) . . ?
O7 Mo2 O6 166.89(13) . . ?
O9 Mo2 O6 88.83(13) . . ?
O10 Mo2 O6 75.50(12) . . ?
O8 Mo2 O6 78.28(11) . . ?
O2 Mo2 O6 73.97(11) . . ?
O7 Mo2 Co1 88.83(11) . . ?
O9 Mo2 Co1 127.39(11) . . ?
O10 Mo2 Co1 124.77(10) . . ?
O8 Mo2 Co1 38.40(9) . . ?
O2 Mo2 Co1 38.31(9) . . ?
O6 Mo2 Co1 81.44(7) . . ?
O012 Mo3 O11 102.96(15) . . ?
O012 Mo3 O13 103.56(15) . . ?
O11 Mo3 O13 100.94(15) . . ?
O012 Mo3 O3 94.32(14) . . ?
O11 Mo3 O3 156.01(14) . . ?
O13 Mo3 O3 90.86(13) . . ?
O012 Mo3 O8 98.71(14) . . ?
O11 Mo3 O8 85.89(14) . . ?
O13 Mo3 O8 154.47(13) . . ?
O3 Mo3 O8 75.02(12) . . ?
O012 Mo3 O6 169.43(13) . . ?
O11 Mo3 O6 86.84(13) . . ?
O13 Mo3 O6 78.04(13) . . ?
O3 Mo3 O6 75.17(12) . . ?
O8 Mo3 O6 77.82(11) . . ?
O012 Mo3 Co1 89.61(11) . . ?
O11 Mo3 Co1 124.41(11) . . ?
O13 Mo3 Co1 128.64(10) . . ?
O3 Mo3 Co1 38.16(9) . . ?
O8 Mo3 Co1 38.52(9) . . ?
O6 Mo3 Co1 81.47(8) . . ?
O16 Mo4 O14 104.32(16) . . ?
O16 Mo4 O15 96.08(15) . . ?
O14 Mo4 O15 100.15(15) . . ?
O16 Mo4 O10 95.87(14) . . ?
O14 Mo4 O10 103.18(14) . . ?
O15 Mo4 O10 150.19(13) . . ?
O16 Mo4 O4 167.17(14) . . ?
O14 Mo4 O4 88.49(14) . . ?
O15 Mo4 O4 81.94(13) . . ?
O10 Mo4 O4 80.39(12) . . ?
O16 Mo4 O6 94.24(13) . . ?
O14 Mo4 O6 161.37(14) . . ?
O15 Mo4 O6 75.92(12) . . ?
O10 Mo4 O6 76.04(12) . . ?
O4 Mo4 O6 72.97(11) . . ?
O16 Mo4 Mo5 87.95(11) . . ?
O14 Mo4 Mo5 133.08(11) . . ?
O15 Mo4 Mo5 32.97(9) . . ?
O10 Mo4 Mo5 120.68(9) . . ?
O4 Mo4 Mo5 83.54(9) . . ?
O6 Mo4 Mo5 44.68(8) . . ?
O17 Mo5 O18 104.36(16) . . ?
O17 Mo5 O15 100.54(15) . . ?
O18 Mo5 O15 98.26(15) . . ?
O17 Mo5 O13 100.00(15) . . ?
O18 Mo5 O13 94.26(15) . . ?
O15 Mo5 O13 152.42(13) . . ?
O17 Mo5 O5 89.25(14) . . ?
O18 Mo5 O5 165.60(14) . . ?
O15 Mo5 O5 83.53(13) . . ?
O13 Mo5 O5 78.53(13) . . ?
O17 Mo5 O6 161.76(14) . . ?
O18 Mo5 O6 93.88(13) . . ?
O15 Mo5 O6 76.84(12) . . ?
O13 Mo5 O6 77.87(12) . . ?
O5 Mo5 O6 72.54(11) . . ?
O17 Mo5 Mo4 133.79(12) . . ?
O18 Mo5 Mo4 89.24(11) . . ?
O15 Mo5 Mo4 33.27(9) . . ?
O13 Mo5 Mo4 123.18(9) . . ?
O5 Mo5 Mo4 84.49(9) . . ?
O6 Mo5 Mo4 45.32(8) . . ?
O2 Co1 O3 82.45(14) . . ?
O2 Co1 O8 81.47(13) . . ?
O3 Co1 O8 80.86(13) . . ?
O2 Co1 N13 176.03(16) . . ?
O3 Co1 N13 94.27(16) . . ?
O8 Co1 N13 95.83(16) . . ?
O2 Co1 N12 96.50(15) . . ?
O3 Co1 N12 176.87(15) . . ?
O8 Co1 N12 96.07(15) . . ?
N13 Co1 N12 86.66(17) . . ?
O2 Co1 N011 96.47(16) . . ?
O3 Co1 N011 97.17(15) . . ?
O8 Co1 N011 177.30(15) . . ?
N13 Co1 N011 86.13(18) . . ?
N12 Co1 N011 85.88(17) . . ?
O2 Co1 Mo1 42.60(10) . . ?
O3 Co1 Mo1 42.88(9) . . ?
O8 Co1 Mo1 90.67(9) . . ?
N13 Co1 Mo1 134.92(12) . . ?
N12 Co1 Mo1 136.98(12) . . ?
N011 Co1 Mo1 86.63(12) . . ?
O2 Co1 Mo2 42.84(9) . . ?
O3 Co1 Mo2 89.09(10) . . ?
O8 Co1 Mo2 40.69(9) . . ?
N13 Co1 Mo2 135.21(13) . . ?
N12 Co1 Mo2 88.15(12) . . ?
N011 Co1 Mo2 137.75(13) . . ?
Mo1 Co1 Mo2 69.992(18) . . ?
O2 Co1 Mo3 88.98(10) . . ?
O3 Co1 Mo3 41.14(9) . . ?
O8 Co1 Mo3 41.58(9) . . ?
N13 Co1 Mo3 87.08(12) . . ?
N12 Co1 Mo3 136.04(12) . . ?
N011 Co1 Mo3 136.93(13) . . ?
Mo1 Co1 Mo3 68.999(18) . . ?
Mo2 Co1 Mo3 66.906(17) . . ?
O11 Co2 O9 88.64(14) . . ?
O11 Co2 N21 91.85(16) . . ?
O9 Co2 N21 92.02(16) . . ?
O11 Co2 N023 90.77(17) . . ?
O9 Co2 N023 178.59(19) . . ?
N21 Co2 N023 86.72(19) . . ?
O11 Co2 N022 175.53(17) . . ?
O9 Co2 N022 94.92(16) . . ?
N21 Co2 N022 85.32(18) . . ?
N023 Co2 N022 85.62(19) . . ?
O11 Co2 NPY1 89.85(16) . . ?
O9 Co2 NPY1 88.10(16) . . ?
N21 Co2 NPY1 178.30(18) . . ?
N023 Co2 NPY1 93.18(19) . . ?
N022 Co2 NPY1 92.98(18) . . ?
Co1 O2 Mo1 98.87(14) . . ?
Co1 O2 Mo2 98.86(14) . . ?
Mo1 O2 Mo2 113.30(14) . . ?
Co1 O3 Mo3 100.70(14) . . ?
Co1 O3 Mo1 98.40(14) . . ?
Mo3 O3 Mo1 113.15(15) . . ?
Mo1 O4 Mo4 111.63(15) . . ?
Mo1 O5 Mo5 113.17(15) . . ?
Mo5 O6 Mo4 90.00(11) . . ?
Mo5 O6 Mo1 94.36(11) . . ?
Mo4 O6 Mo1 93.70(11) . . ?
Mo5 O6 Mo3 89.20(11) . . ?
Mo4 O6 Mo3 171.53(15) . . ?
Mo1 O6 Mo3 94.77(11) . . ?
Mo5 O6 Mo2 169.45(15) . . ?
Mo4 O6 Mo2 89.13(11) . . ?
Mo1 O6 Mo2 96.19(11) . . ?
Mo3 O6 Mo2 90.11(10) . . ?
Co1 O8 Mo2 100.91(14) . . ?
Co1 O8 Mo3 99.90(14) . . ?
Mo2 O8 Mo3 111.01(14) . . ?
Mo2 O9 Co2 142.96(19) . . ?
Mo2 O10 Mo4 117.63(16) . . ?
Mo3 O11 Co2 147.7(2) . . ?
Mo3 O13 Mo5 113.69(16) . . ?
Mo5 O15 Mo4 113.76(15) . . ?
C020 N12 C02A 114.5(4) . . ?
C020 N12 Co1 105.3(3) . . ?
C02A N12 Co1 111.1(3) . . ?
C020 N12 H01C 108.6 . . ?
C02A N12 H01C 108.6 . . ?
Co1 N12 H01C 108.6 . . ?
C029 N13 C021 114.7(4) . . ?
C029 N13 Co1 105.6(3) . . ?
C021 N13 Co1 110.3(3) . . ?
C029 N13 H01D 108.7 . . ?
C021 N13 H01D 108.7 . . ?
Co1 N13 H01D 108.7 . . ?
C02G N21 C024 112.6(4) . . ?
C02G N21 Co2 110.9(3) . . ?
C024 N21 Co2 107.2(3) . . ?
C02G N21 H01N 108.7 . . ?
C024 N21 H01N 108.7 . . ?
Co2 N21 H01N 108.7 . . ?
C02J NPY1 C02S 118.3(5) . . ?
C02J NPY1 Co2 120.9(4) . . ?
C02S NPY1 Co2 120.7(4) . . ?
C02I N011 C022 113.3(4) . . ?
C02I N011 Co1 106.3(3) . . ?
C022 N011 Co1 110.8(3) . . ?
C02I N011 H1Q 108.8 . . ?
C022 N011 H1Q 108.8 . . ?
Co1 N011 H1Q 108.8 . . ?
C02B N022 C02D 111.6(4) . . ?
C02B N022 Co2 107.8(3) . . ?
C02D N022 Co2 111.6(3) . . ?
C02B N022 H1U 108.6 . . ?
C02D N022 H1U 108.6 . . ?
Co2 N022 H1U 108.6 . . ?
C02T N023 C02N 113.5(4) . . ?
C02T N023 Co2 105.5(3) . . ?
C02N N023 Co2 111.0(4) . . ?
C02T N023 H1X 108.9 . . ?
C02N N023 H1X 108.9 . . ?
Co2 N023 H1X 108.9 . . ?
N12 C02A C02I 109.0(4) . . ?
N12 C02A H06J 109.9 . . ?
C02I C02A H06J 109.9 . . ?
N12 C02A H06K 109.9 . . ?
C02I C02A H06K 109.9 . . ?
H06J C02A H06K 108.3 . . ?
N022 C02B C02N 107.2(4) . . ?
N022 C02B H04E 110.3 . . ?
C02N C02B H04E 110.3 . . ?
N022 C02B H04H 110.3 . . ?
C02N C02B H04H 110.3 . . ?
H04E C02B H04H 108.5 . . ?
C024 C02D N022 107.3(4) . . ?
C024 C02D H04J 110.2 . . ?
N022 C02D H04J 110.2 . . ?
C024 C02D H04K 110.2 . . ?
N022 C02D H04K 110.2 . . ?
H04J C02D H04K 108.5 . . ?
N21 C02G C02T 109.4(4) . . ?
N21 C02G H04L 109.8 . . ?
C02T C02G H04L 109.8 . . ?
N21 C02G H04M 109.8 . . ?
C02T C02G H04M 109.8 . . ?
H04L C02G H04M 108.2 . . ?
N011 C02I C02A 108.2(4) . . ?
N011 C02I H06L 110.1 . . ?
C02A C02I H06L 110.1 . . ?
N011 C02I H06M 110.1 . . ?
C02A C02I H06M 110.1 . . ?
H06L C02I H06M 108.4 . . ?
NPY1 C02J C02X 121.8(6) . . ?
NPY1 C02J H02J 119.1 . . ?
C02X C02J H02J 119.1 . . ?
C02B C02N N023 109.7(4) . . ?
C02B C02N H04P 109.7 . . ?
N023 C02N H04P 109.7 . . ?
C02B C02N H04Q 109.7 . . ?
N023 C02N H04Q 109.7 . . ?
H04P C02N H04Q 108.2 . . ?
NPY1 C02S C02W 122.3(5) . . ?
NPY1 C02S H02S 118.9 . . ?
C02W C02S H02S 118.9 . . ?
N023 C02T C02G 108.2(4) . . ?
N023 C02T H04T 110.1 . . ?
C02G C02T H04T 110.1 . . ?
N023 C02T H04U 110.1 . . ?
C02G C02T H04U 110.1 . . ?
H04T C02T H04U 108.4 . . ?
C02X C02V C02W 118.5(5) . . ?
C02X C02V H02V 120.7 . . ?
C02W C02V H02V 120.7 . . ?
C02V C02W C02S 119.0(6) . . ?
C02V C02W H02W 120.5 . . ?
C02S C02W H02W 120.5 . . ?
C02V C02X C02J 120.0(6) . . ?
C02V C02X H02X 120.0 . . ?
C02J C02X H02X 120.0 . . ?
N12 C020 C021 107.9(4) . . ?
N12 C020 H06A 110.1 . . ?
C021 C020 H06A 110.1 . . ?
N12 C020 H06B 110.1 . . ?
C021 C020 H06B 110.1 . . ?
H06A C020 H06B 108.4 . . ?
N13 C021 C020 109.0(4) . . ?
N13 C021 H06C 109.9 . . ?
C020 C021 H06C 109.9 . . ?
N13 C021 H06D 109.9 . . ?
C020 C021 H06D 109.9 . . ?
H06C C021 H06D 108.3 . . ?
N011 C022 C029 108.0(4) . . ?
N011 C022 H06E 110.1 . . ?
C029 C022 H06E 110.1 . . ?
N011 C022 H06F 110.1 . . ?
C029 C022 H06F 110.1 . . ?
H06E C022 H06F 108.4 . . ?
N21 C024 C02D 107.4(4) . . ?
N21 C024 H05C 110.2 . . ?
C02D C024 H05C 110.2 . . ?
N21 C024 H05D 110.2 . . ?
C02D C024 H05D 110.2 . . ?
H05C C024 H05D 108.5 . . ?
N13 C029 C022 108.2(4) . . ?
N13 C029 H06H 110.1 . . ?
C022 C029 H06H 110.1 . . ?
N13 C029 H06I 110.1 . . ?
C022 C029 H06I 110.1 . . ?
H06H C029 H06I 108.4 . . ?
O00A Mo0A O00D 105.22(17) . . ?
O00A Mo0A O00E 104.71(17) . . ?
O00D Mo0A O00E 99.79(17) . . ?
O00A Mo0A O00B 98.21(16) . . ?
O00D Mo0A O00B 89.61(15) . . ?
O00E Mo0A O00B 151.82(15) . . ?
O00A Mo0A O00C 97.08(16) . . ?
O00D Mo0A O00C 154.18(14) . . ?
O00E Mo0A O00C 86.69(15) . . ?
O00B Mo0A O00C 74.26(13) . . ?
O00A Mo0A O00F 171.76(15) . . ?
O00D Mo0A O00F 80.40(14) . . ?
O00E Mo0A O00F 79.87(14) . . ?
O00B Mo0A O00F 75.57(12) . . ?
O00C Mo0A O00F 76.16(12) . . ?
O00A Mo0A Co0A 89.09(13) . . ?
O00D Mo0A Co0A 127.83(12) . . ?
O00E Mo0A Co0A 125.07(12) . . ?
O00B Mo0A Co0A 38.30(10) . . ?
O00C Mo0A Co0A 38.48(9) . . ?
O00F Mo0A Co0A 82.68(8) . . ?
O00G Mo0B O00I 102.58(16) . . ?
O00G Mo0B O00J 104.21(16) . . ?
O00I Mo0B O00J 102.19(15) . . ?
O00G Mo0B O00H 98.51(15) . . ?
O00I Mo0B O00H 86.11(14) . . ?
O00J Mo0B O00H 153.31(14) . . ?
O00G Mo0B O00B 93.37(15) . . ?
O00I Mo0B O00B 156.43(14) . . ?
O00J Mo0B O00B 90.36(15) . . ?
O00H Mo0B O00B 74.33(13) . . ?
O00G Mo0B O00F 167.71(14) . . ?
O00I Mo0B O00F 89.17(13) . . ?
O00J Mo0B O00F 76.35(13) . . ?
O00H Mo0B O00F 78.47(12) . . ?
O00B Mo0B O00F 74.33(12) . . ?
O00G Mo0B Co0A 88.74(12) . . ?
O00I Mo0B Co0A 124.17(11) . . ?
O00J Mo0B Co0A 127.94(11) . . ?
O00H Mo0B Co0A 38.07(9) . . ?
O00B Mo0B Co0A 38.00(10) . . ?
O00F Mo0B Co0A 81.57(8) . . ?
O00L Mo0C O00K 103.65(16) . . ?
O00L Mo0C O00M 103.38(16) . . ?
O00K Mo0C O00M 100.47(15) . . ?
O00L Mo0C O00H 101.08(15) . . ?
O00K Mo0C O00H 87.89(14) . . ?
O00M Mo0C O00H 151.38(14) . . ?
O00L Mo0C O00C 96.36(15) . . ?
O00K Mo0C O00C 156.21(14) . . ?
O00M Mo0C O00C 87.08(14) . . ?
O00H Mo0C O00C 75.60(13) . . ?
O00L Mo0C O00F 170.58(14) . . ?
O00K Mo0C O00F 85.60(13) . . ?
O00M Mo0C O00F 76.29(13) . . ?
O00H Mo0C O00F 77.15(12) . . ?
O00C Mo0C O00F 74.23(12) . . ?
O00L Mo0C Co0A 91.58(12) . . ?
O00K Mo0C Co0A 126.67(11) . . ?
O00M Mo0C Co0A 125.47(10) . . ?
O00H Mo0C Co0A 38.81(9) . . ?
O00C Mo0C Co0A 38.79(9) . . ?
O00F Mo0C Co0A 81.26(8) . . ?
O00P Mo0D O00N 104.18(17) . . ?
O00P Mo0D O00O 95.69(15) . . ?
O00N Mo0D O00O 99.36(17) . . ?
O00P Mo0D O00J 96.25(15) . . ?
O00N Mo0D O00J 103.31(16) . . ?
O00O Mo0D O00J 150.86(14) . . ?
O00P Mo0D O00D 168.49(15) . . ?
O00N Mo0D O00D 87.31(15) . . ?
O00O Mo0D O00D 82.83(14) . . ?
O00J Mo0D O00D 80.21(14) . . ?
O00P Mo0D O00F 95.61(14) . . ?
O00N Mo0D O00F 160.07(15) . . ?
O00O Mo0D O00F 76.01(13) . . ?
O00J Mo0D O00F 76.44(13) . . ?
O00D Mo0D O00F 72.94(12) . . ?
O00P Mo0D Mo0E 88.51(12) . . ?
O00N Mo0D Mo0E 132.42(13) . . ?
O00O Mo0D Mo0E 33.16(10) . . ?
O00J Mo0D Mo0E 120.93(10) . . ?
O00D Mo0D Mo0E 84.04(9) . . ?
O00F Mo0D Mo0E 44.54(8) . . ?
O00Q Mo0E O00R 103.87(17) . . ?
O00Q Mo0E O00O 101.02(17) . . ?
O00R Mo0E O00O 98.77(16) . . ?
O00Q Mo0E O00M 99.42(17) . . ?
O00R Mo0E O00M 94.57(15) . . ?
O00O Mo0E O00M 152.08(14) . . ?
O00Q Mo0E O00E 89.65(16) . . ?
O00R Mo0E O00E 165.76(14) . . ?
O00O Mo0E O00E 82.71(14) . . ?
O00M Mo0E O00E 78.59(14) . . ?
O00Q Mo0E O00F 162.79(15) . . ?
O00R Mo0E O00F 93.32(14) . . ?
O00O Mo0E O00F 76.74(13) . . ?
O00M Mo0E O00F 78.10(13) . . ?
O00E Mo0E O00F 73.15(12) . . ?
O00Q Mo0E Mo0D 134.91(13) . . ?
O00R Mo0E Mo0D 89.33(12) . . ?
O00O Mo0E Mo0D 33.90(10) . . ?
O00M Mo0E Mo0D 122.65(10) . . ?
O00E Mo0E Mo0D 84.07(10) . . ?
O00F Mo0E Mo0D 44.55(8) . . ?
O00C Co0A O00B 82.40(15) . . ?
O00C Co0A O00H 81.91(14) . . ?
O00B Co0A O00H 81.39(15) . . ?
O00C Co0A N0A1 94.78(17) . . ?
O00B Co0A N0A1 96.88(18) . . ?
O00H Co0A N0A1 176.42(17) . . ?
O00C Co0A N0A2 176.41(18) . . ?
O00B Co0A N0A2 94.14(18) . . ?
O00H Co0A N0A2 96.68(17) . . ?
N0A1 Co0A N0A2 86.54(19) . . ?
O00C Co0A N0A3 97.02(17) . . ?
O00B Co0A N0A3 176.68(17) . . ?
O00H Co0A N0A3 95.29(17) . . ?
N0A1 Co0A N0A3 86.4(2) . . ?
N0A2 Co0A N0A3 86.4(2) . . ?
O00C Co0A Mo0C 42.48(10) . . ?
O00B Co0A Mo0C 89.86(10) . . ?
O00H Co0A Mo0C 41.67(10) . . ?
N0A1 Co0A Mo0C 135.48(13) . . ?
N0A2 Co0A Mo0C 136.96(14) . . ?
N0A3 Co0A Mo0C 87.53(14) . . ?
O00C Co0A Mo0A 43.32(11) . . ?
O00B Co0A Mo0A 41.99(10) . . ?
O00H Co0A Mo0A 91.05(10) . . ?
N0A1 Co0A Mo0A 85.59(14) . . ?
N0A2 Co0A Mo0A 133.65(15) . . ?
N0A3 Co0A Mo0A 138.40(13) . . ?
Mo0C Co0A Mo0A 70.56(2) . . ?
O00C Co0A Mo0B 89.54(10) . . ?
O00B Co0A Mo0B 41.88(10) . . ?
O00H Co0A Mo0B 41.48(10) . . ?
N0A1 Co0A Mo0B 137.55(15) . . ?
N0A2 Co0A Mo0B 87.24(13) . . ?
N0A3 Co0A Mo0B 134.95(14) . . ?
Mo0C Co0A Mo0B 67.919(19) . . ?
Mo0A Co0A Mo0B 69.16(2) . . ?
O00K Co0B O00I 89.61(14) . . ?
O00K Co0B N0B3 175.65(16) . . ?
O00I Co0B N0B3 94.74(16) . . ?
O00K Co0B N0B1 94.74(15) . . ?
O00I Co0B N0B1 88.84(15) . . ?
N0B3 Co0B N0B1 85.34(17) . . ?
O00K Co0B N0B2 89.80(15) . . ?
O00I Co0B N0B2 174.43(16) . . ?
N0B3 Co0B N0B2 85.87(16) . . ?
N0B1 Co0B N0B2 85.70(16) . . ?
O00K Co0B NPY2 88.68(15) . . ?
O00I Co0B NPY2 89.89(16) . . ?
N0B3 Co0B NPY2 91.34(17) . . ?
N0B1 Co0B NPY2 176.33(17) . . ?
N0B2 Co0B NPY2 95.63(17) . . ?
Co0A O00B Mo0A 99.72(15) . . ?
Co0A O00B Mo0B 100.12(16) . . ?
Mo0A O00B Mo0B 113.56(15) . . ?
Co0A O00C Mo0C 98.73(14) . . ?
Co0A O00C Mo0A 98.20(15) . . ?
Mo0C O00C Mo0A 114.12(15) . . ?
Mo0A O00D Mo0D 111.59(16) . . ?
Mo0A O00E Mo0E 112.17(17) . . ?
Mo0E O00F Mo0D 90.90(11) . . ?
Mo0E O00F Mo0A 94.36(12) . . ?
Mo0D O00F Mo0A 94.54(12) . . ?
Mo0E O00F Mo0B 170.09(16) . . ?
Mo0D O00F Mo0B 89.88(12) . . ?
Mo0A O00F Mo0B 95.43(11) . . ?
Mo0E O00F Mo0C 87.78(12) . . ?
Mo0D O00F Mo0C 170.73(16) . . ?
Mo0A O00F Mo0C 94.71(12) . . ?
Mo0B O00F Mo0C 89.86(11) . . ?
Co0A O00H Mo0C 99.52(15) . . ?
Co0A O00H Mo0B 100.45(15) . . ?
Mo0C O00H Mo0B 112.00(15) . . ?
Mo0B O00I Co0B 145.01(19) . . ?
Mo0B O00J Mo0D 116.09(17) . . ?
Mo0C O00K Co0B 144.97(19) . . ?
Mo0C O00M Mo0E 115.87(17) . . ?
Mo0E O00O Mo0D 112.94(16) . . ?
C028 N0B2 C025 113.0(4) . . ?
C028 N0B2 Co0B 105.6(3) . . ?
C025 N0B2 Co0B 110.9(3) . . ?
C028 N0B2 H01I 109.1 . . ?
C025 N0B2 H01I 109.1 . . ?
Co0B N0B2 H01I 109.1 . . ?
C02H NPY2 C02E 118.3(4) . . ?
C02H NPY2 Co0B 121.9(3) . . ?
C02E NPY2 Co0B 119.9(3) . . ?
C026 N0B1 C02C 113.4(4) . . ?
C026 N0B1 Co0B 106.4(3) . . ?
C02C N0B1 Co0B 111.3(3) . . ?
C026 N0B1 H01L 108.5 . . ?
C02C N0B1 H01L 108.5 . . ?
Co0B N0B1 H01L 108.5 . . ?
C02Q N0A1 C02O 112.9(5) . . ?
C02Q N0A1 Co0A 110.4(4) . . ?
C02O N0A1 Co0A 106.0(4) . . ?
C02Q N0A1 H01M 109.1 . . ?
C02O N0A1 H01M 109.1 . . ?
Co0A N0A1 H01M 109.1 . . ?
C02K N0A2 C02Y 114.1(4) . . ?
C02K N0A2 Co0A 107.0(3) . . ?
C02Y N0A2 Co0A 109.4(4) . . ?
C02K N0A2 H1O 108.7 . . ?
C02Y N0A2 H1O 108.7 . . ?
Co0A N0A2 H1O 108.7 . . ?
C023 N0B3 C02F 112.3(4) . . ?
C023 N0B3 Co0B 106.4(3) . . ?
C02F N0B3 Co0B 111.8(3) . . ?
C023 N0B3 H1R 108.7 . . ?
C02F N0B3 H1R 108.7 . . ?
Co0B N0B3 H1R 108.7 . . ?
C02M N0A3 C02Z 115.8(5) . . ?
C02M N0A3 Co0A 111.4(4) . . ?
C02Z N0A3 Co0A 106.9(4) . . ?
C02M N0A3 H1S 107.5 . . ?
C02Z N0A3 H1S 107.5 . . ?
Co0A N0A3 H1S 107.5 . . ?
N0B1 C02C C028 108.6(4) . . ?
N0B1 C02C H02I 110.0 . . ?
C028 C02C H02I 110.0 . . ?
N0B1 C02C H03J 110.0 . . ?
C028 C02C H03J 110.0 . . ?
H02I C02C H03J 108.4 . . ?
NPY2 C02E C02L 123.2(5) . . ?
NPY2 C02E H02E 118.4 . . ?
C02L C02E H02E 118.4 . . ?
N0B3 C02F C026 107.7(4) . . ?
N0B3 C02F H02K 110.2 . . ?
C026 C02F H02K 110.2 . . ?
N0B3 C02F H05L 110.2 . . ?
C026 C02F H05L 110.2 . . ?
H02K C02F H05L 108.5 . . ?
NPY2 C02H C02U 121.8(5) . . ?
NPY2 C02H H02H 119.1 . . ?
C02U C02H H02H 119.1 . . ?
N0A2 C02K C02Q 110.1(5) . . ?
N0A2 C02K H03L 109.6 . . ?
C02Q C02K H03L 109.6 . . ?
N0A2 C02K H02M 109.6 . . ?
C02Q C02K H02M 109.6 . . ?
H03L C02K H02M 108.2 . . ?
C02E C02L C02R 118.6(5) . . ?
C02E C02L H02L 120.7 . . ?
C02R C02L H02L 120.7 . . ?
N0A3 C02M C02O 109.2(5) . . ?
N0A3 C02M H02N 109.8 . . ?
C02O C02M H02N 109.8 . . ?
N0A3 C02M H02O 109.8 . . ?
C02O C02M H02O 109.8 . . ?
H02N C02M H02O 108.3 . . ?
N0A1 C02O C02M 110.5(5) . . ?
N0A1 C02O H02P 109.6 . . ?
C02M C02O H02P 109.6 . . ?
N0A1 C02O H02Q 109.6 . . ?
C02M C02O H02Q 109.6 . . ?
H02P C02O H02Q 108.1 . . ?
C02K C02Q N0A1 110.5(5) . . ?
C02K C02Q H03R 109.6 . . ?
N0A1 C02Q H03R 109.6 . . ?
C02K C02Q H03S 109.6 . . ?
N0A1 C02Q H03S 109.6 . . ?
H03R C02Q H03S 108.1 . . ?
C02U C02R C02L 118.2(5) . . ?
C02U C02R H02R 120.9 . . ?
C02L C02R H02R 120.9 . . ?
C02R C02U C02H 119.8(5) . . ?
C02R C02U H02U 120.1 . . ?
C02H C02U H02U 120.1 . . ?
C02Z C02Y N0A2 111.7(5) . . ?
C02Z C02Y H02T 109.3 . . ?
N0A2 C02Y H02T 109.3 . . ?
C02Z C02Y H02$ 109.3 . . ?
N0A2 C02Y H02$ 109.3 . . ?
H02T C02Y H02$ 107.9 . . ?
C02Y C02Z N0A3 106.5(5) . . ?
C02Y C02Z H03$ 110.4 . . ?
N0A3 C02Z H03$ 110.4 . . ?
C02Y C02Z H02 110.4 . . ?
N0A3 C02Z H02 110.4 . . ?
H03$ C02Z H02 108.6 . . ?
N0B3 C023 C025 107.6(4) . . ?
N0B3 C023 H02A 110.2 . . ?
C025 C023 H02A 110.2 . . ?
N0B3 C023 H02B 110.2 . . ?
C025 C023 H02B 110.2 . . ?
H02A C023 H02B 108.5 . . ?
N0B2 C025 C023 108.7(4) . . ?
N0B2 C025 H02C 110.0 . . ?
C023 C025 H02C 110.0 . . ?
N0B2 C025 H02D 110.0 . . ?
C023 C025 H02D 110.0 . . ?
H02C C025 H02D 108.3 . . ?
N0B1 C026 C02F 107.4(4) . . ?
N0B1 C026 H03E 110.2 . . ?
C02F C026 H03E 110.2 . . ?
N0B1 C026 H02F 110.2 . . ?
C02F C026 H02F 110.2 . . ?
H03E C026 H02F 108.5 . . ?
N0B2 C028 C02C 107.5(4) . . ?
N0B2 C028 H02G 110.2 . . ?
C02C C028 H02G 110.2 . . ?
N0B2 C028 H03H 110.2 . . ?
C02C C028 H03H 110.2 . . ?
H02G C028 H03H 108.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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 1575266'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_3                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: The isolated oxygen atoms are assigned to water oxygens. 
Of couse, although they should have hydrogen atoms, we cannot 
determine the exact positions because of the uncertain peaks. 
;
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact
RESPONSE: From the abobe described reasons, we cannot enter the hydrogen atoms 
on the water molecules. This alert also comes from the reason. 
The appropriate number of water molecules per asymmetric unit was estimated from 
the results of elemental analyses and TG measurements. 
;
_vrf_PLAT434_3                   
;
PROBLEM: Short Inter HL..HL Contact
RESPONSE: This problem may be caused by the positional disorder of triflate anions,
but we did not consider it. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H63 Co4 Mo4 N12 O17 5-, (C F3 O3 S)5, (H2 O)6'
_chemical_formula_sum            'C29 H75 Co4 F15 Mo4 N12 O38 S5'
_chemical_formula_weight         2264.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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                   23.1839(5)
_cell_length_b                   18.5915(4)
_cell_length_c                   16.4545(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.69(1)
_cell_angle_gamma                90
_cell_volume                     7091.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9144
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      72.57

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    15.376
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.4205
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
The wR2 (int) value was improved from 0.1075 to 0.0624 after
the absorption corrections by unisg SADABS program.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56422
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         72.645
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13984
_reflns_number_gt                10768
_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.

The isolated oxygen atoms are assigned to 
water oxygens. Of couse, they should have hydrogen 
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron dencities.
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_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)+(0.0474P)²+86.1882P] 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         13984
_refine_ls_number_parameters     985
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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 0.67916(3) 0.52935(3) 0.45653(4) 0.01803(14) Uani 1 1 d . . . . .
Mo2 Mo 0.82761(3) 0.54222(3) 0.46050(4) 0.01731(14) Uani 1 1 d . . . . .
Mo3 Mo 0.74999(3) 0.59362(3) 0.62649(4) 0.01835(14) Uani 1 1 d . . . . .
Mo4 Mo 0.76237(3) 0.37191(4) 0.60125(4) 0.02240(15) Uani 1 1 d . . . . .
Co1 Co 0.76310(5) 0.38811(6) 0.38346(7) 0.0176(3) Uani 1 1 d . . . . .
Co2 Co 0.63576(5) 0.47390(7) 0.64819(7) 0.0184(3) Uani 1 1 d . . . . .
Co3 Co 0.74397(5) 0.68395(6) 0.45584(8) 0.0188(3) Uani 1 1 d . . . . .
Co4 Co 0.87540(5) 0.49664(7) 0.65513(8) 0.0205(3) Uani 1 1 d . . . . .
O11 O 0.7006(2) 0.4540(3) 0.3993(3) 0.0185(11) Uani 1 1 d . . . . .
O12 O 0.6341(2) 0.5009(3) 0.5360(3) 0.0212(11) Uani 1 1 d . . . . .
O13 O 0.6338(2) 0.5763(3) 0.3923(3) 0.0255(12) Uani 1 1 d . . . . .
O14 O 0.7539(2) 0.5212(3) 0.5313(3) 0.0203(11) Uani 1 1 d . . . . .
O15 O 0.7514(2) 0.5915(3) 0.4018(3) 0.0214(11) Uani 1 1 d D . . . .
H50 H 0.746(4) 0.584(5) 0.3518(18) 0.032 Uiso 1 1 d D U . . .
O16 O 0.6915(2) 0.6306(3) 0.5235(3) 0.0225(12) Uani 1 1 d D . . . .
H34 H 0.661(2) 0.651(5) 0.541(6) 0.034 Uiso 1 1 d D U . . .
O21 O 0.8171(2) 0.4634(3) 0.4016(3) 0.0205(11) Uani 1 1 d . . . . .
O22 O 0.8735(2) 0.5194(3) 0.5412(3) 0.0232(12) Uani 1 1 d . . . . .
O23 O 0.8685(2) 0.5974(3) 0.4004(3) 0.0251(12) Uani 1 1 d . . . . .
O24 O 0.8020(2) 0.6421(3) 0.5266(3) 0.0223(12) Uani 1 1 d D . . . .
H41 H 0.827(3) 0.671(4) 0.544(6) 0.033 Uiso 1 1 d D U . . .
O31 O 0.6922(2) 0.5474(3) 0.6712(3) 0.0214(11) Uani 1 1 d . . . . .
O32 O 0.8145(2) 0.5654(3) 0.6741(3) 0.0242(12) Uani 1 1 d . . . . .
O33 O 0.7419(3) 0.6812(3) 0.6590(3) 0.0279(13) Uani 1 1 d . . . . .
O41 O 0.7652(2) 0.3614(3) 0.4947(3) 0.0223(12) Uani 1 1 d . . . . .
O42 O 0.6942(2) 0.4047(3) 0.6306(4) 0.0250(12) Uani 1 1 d . . . . .
O43 O 0.8203(2) 0.4224(3) 0.6413(3) 0.0258(12) Uani 1 1 d . . . . .
O44 O 0.7687(3) 0.2863(3) 0.6437(4) 0.0397(16) Uani 1 1 d . . . . .
N13 N 0.8241(3) 0.3207(4) 0.3641(4) 0.0253(15) Uani 1 1 d . . . . .
H0X H 0.8552 0.3280 0.4061 0.030 Uiso 1 1 calc R U . . .
N22 N 0.6319(3) 0.4437(4) 0.7598(4) 0.0318(17) Uani 1 1 d . . . . .
H1A H 0.6710 0.4487 0.7855 0.038 Uiso 1 1 calc R U . . .
N42 N 0.9366(3) 0.4298(4) 0.6381(5) 0.0297(16) Uani 1 1 d . . . . .
H1C H 0.9247 0.3958 0.5940 0.036 Uiso 1 1 calc R U . . .
N31 N 0.6853(3) 0.7196(4) 0.3819(5) 0.0327(17) Uani 1 1 d . . . . .
HN31 H 0.6618 0.6775 0.3633 0.039 Uiso 1 1 calc R U . . .
N41 N 0.9333(3) 0.5696(4) 0.6724(5) 0.0324(17) Uani 1 1 d . . . . .
H1F H 0.9236 0.6126 0.6384 0.039 Uiso 1 1 calc R U . . .
N21 N 0.5748(3) 0.5402(4) 0.6722(4) 0.0272(16) Uani 1 1 d . . . . .
H1G H 0.5802 0.5854 0.6403 0.033 Uiso 1 1 calc R U . . .
N43 N 0.8832(3) 0.4750(5) 0.7690(5) 0.0373(19) Uani 1 1 d . . . . .
H01K H 0.8442 0.4763 0.7944 0.045 Uiso 1 1 calc R U . . .
N32 N 0.7350(4) 0.7722(4) 0.5149(5) 0.0372(19) Uani 1 1 d . . . . .
HN33 H 0.7304 0.7602 0.5737 0.045 Uiso 1 1 calc R U . . .
N23 N 0.5767(3) 0.4043(4) 0.6253(4) 0.0254(15) Uani 1 1 d . . . . .
H11N H 0.5901 0.3734 0.5794 0.030 Uiso 1 1 calc R U . . .
N12 N 0.7106(3) 0.3118(4) 0.3592(4) 0.0285(16) Uani 1 1 d . . . . .
H12N H 0.6804 0.3113 0.4020 0.034 Uiso 1 1 calc R U . . .
N33 N 0.7989(3) 0.7342(4) 0.3889(5) 0.0291(16) Uani 1 1 d . . . . .
H333 H 0.8356 0.7059 0.3878 0.035 Uiso 1 1 calc R U . . .
N11 N 0.7634(3) 0.4077(4) 0.2692(4) 0.0251(15) Uani 1 1 d . . . . .
H19N H 0.7590 0.4608 0.2616 0.030 Uiso 1 1 calc R U . . .
C1Z C 0.5670(4) 0.3569(5) 0.6969(6) 0.039(2) Uani 1 1 d . . . . .
H1ZA H 0.5638 0.3063 0.6789 0.046 Uiso 1 1 calc R U . . .
H1ZB H 0.5304 0.3704 0.7234 0.046 Uiso 1 1 calc R U . . .
C02A C 0.8200(5) 0.3862(8) 0.2366(7) 0.063(4) Uani 1 1 d . . . . .
H02A H 0.8143 0.3675 0.1807 0.076 Uiso 1 1 calc R U . . .
H02B H 0.8449 0.4293 0.2332 0.076 Uiso 1 1 calc R U . . .
C02C C 0.5171(4) 0.5082(5) 0.6514(6) 0.037(2) Uani 1 1 d . . . . .
H02C H 0.4927 0.5445 0.6236 0.044 Uiso 1 1 calc R U . . .
H02D H 0.4975 0.4933 0.7019 0.044 Uiso 1 1 calc R U . . .
C02D C 0.9879(4) 0.4705(6) 0.6109(9) 0.056(3) Uani 1 1 d . . . . .
H02E H 1.0232 0.4433 0.6254 0.067 Uiso 1 1 calc R U . . .
H02F H 0.9864 0.4757 0.5511 0.067 Uiso 1 1 calc R U . . .
C02F C 0.9496(6) 0.3880(6) 0.7125(6) 0.056(3) Uani 1 1 d . . . . .
H02G H 0.9499 0.3361 0.6991 0.068 Uiso 1 1 calc R U . . .
H02H H 0.9884 0.4011 0.7333 0.068 Uiso 1 1 calc R U . . .
C02J C 0.6829(5) 0.8123(5) 0.4872(8) 0.056(3) Uani 1 1 d . . . . .
H02I H 0.6948 0.8575 0.4603 0.067 Uiso 1 1 calc R U . . .
H02J H 0.6593 0.8252 0.5349 0.067 Uiso 1 1 calc R U . . .
C02K C 0.7883(5) 0.8129(6) 0.5061(7) 0.050(3) Uani 1 1 d . . . . .
H02K H 0.8174 0.7953 0.5459 0.060 Uiso 1 1 calc R U . . .
H02L H 0.7810 0.8643 0.5176 0.060 Uiso 1 1 calc R U . . .
C02L C 0.8483(6) 0.3339(9) 0.2833(7) 0.079(5) Uani 1 1 d . . . . .
H02M H 0.8892 0.3485 0.2903 0.095 Uiso 1 1 calc R U . . .
H02N H 0.8479 0.2881 0.2527 0.095 Uiso 1 1 calc R U . . .
C02M C 0.6467(5) 0.7679(7) 0.4285(8) 0.059(3) Uani 1 1 d . . . . .
H02O H 0.6183 0.7390 0.4588 0.071 Uiso 1 1 calc R U . . .
H02P H 0.6254 0.8000 0.3907 0.071 Uiso 1 1 calc R U . . .
C02O C 0.8001(5) 0.2482(5) 0.3736(10) 0.070(4) Uani 1 1 d . U . . .
H02Q H 0.8190 0.2158 0.3343 0.084 Uiso 1 1 calc R U . . .
H02R H 0.8099 0.2306 0.4288 0.084 Uiso 1 1 calc R U . . .
C02P C 0.8111(6) 0.8053(6) 0.4231(8) 0.067(4) Uani 1 1 d . . . . .
H02S H 0.7936 0.8426 0.3876 0.080 Uiso 1 1 calc R U . . .
H02T H 0.8533 0.8133 0.4245 0.080 Uiso 1 1 calc R U . . .
C02Q C 0.7410(5) 0.2430(5) 0.3622(11) 0.076(5) Uani 1 1 d . U . . .
H2Q1 H 0.7250 0.2139 0.4070 0.092 Uiso 1 1 calc R U . . .
H2Q2 H 0.7333 0.2168 0.3109 0.092 Uiso 1 1 calc R U . . .
C02R C 0.9308(7) 0.5897(7) 0.7590(7) 0.065(4) Uani 1 1 d . . . . .
H02V H 0.9676 0.6126 0.7756 0.078 Uiso 1 1 calc R U . . .
H02W H 0.8995 0.6252 0.7667 0.078 Uiso 1 1 calc R U . . .
C02T C 0.9905(4) 0.5418(6) 0.6484(10) 0.061(4) Uani 1 1 d . . . . .
H02X H 1.0080 0.5759 0.6097 0.073 Uiso 1 1 calc R U . . .
H02Y H 1.0158 0.5395 0.6972 0.073 Uiso 1 1 calc R U . . .
C02V C 0.9206(7) 0.5285(9) 0.8093(7) 0.077(5) Uani 1 1 d . . . . .
H02Z H 0.9024 0.5444 0.8603 0.093 Uiso 1 1 calc R U . . .
H010 H 0.9580 0.5058 0.8236 0.093 Uiso 1 1 calc R U . . .
C02W C 0.9070(6) 0.4014(8) 0.7758(8) 0.073(4) Uani 1 1 d . . . . .
H011 H 0.9254 0.3951 0.8299 0.087 Uiso 1 1 calc R U . . .
H012 H 0.8753 0.3659 0.7707 0.087 Uiso 1 1 calc R U . . .
C02X C 0.6823(7) 0.3294(10) 0.2810(7) 0.090(6) Uani 1 1 d . U . . .
H013 H 0.6730 0.2838 0.2526 0.108 Uiso 1 1 calc R U . . .
H014 H 0.6454 0.3539 0.2924 0.108 Uiso 1 1 calc R U . . .
C020 C 0.5248(4) 0.4441(5) 0.5971(7) 0.036(2) Uani 1 1 d . . . . .
H015 H 0.4904 0.4126 0.5996 0.043 Uiso 1 1 calc R U . . .
H016 H 0.5296 0.4600 0.5401 0.043 Uiso 1 1 calc R U . . .
C023 C 0.7745(5) 0.7375(7) 0.3057(6) 0.047(3) Uani 1 1 d . . . . .
H017 H 0.7812 0.6913 0.2775 0.056 Uiso 1 1 calc R U . . .
H018 H 0.7938 0.7761 0.2747 0.056 Uiso 1 1 calc R U . . .
C024 C 0.5812(5) 0.5563(5) 0.7614(6) 0.037(2) Uani 1 1 d . . . . .
H019 H 0.6145 0.5886 0.7708 0.044 Uiso 1 1 calc R U . . .
H01A H 0.5461 0.5806 0.7813 0.044 Uiso 1 1 calc R U . . .
C025 C 0.5903(5) 0.4868(6) 0.8064(6) 0.043(3) Uani 1 1 d . . . . .
H01B H 0.6056 0.4963 0.8618 0.051 Uiso 1 1 calc R U . . .
H01C H 0.5533 0.4605 0.8111 0.051 Uiso 1 1 calc R U . . .
C027 C 0.7112(5) 0.7524(7) 0.3092(6) 0.049(3) Uani 1 1 d . . . . .
H01D H 0.7047 0.8050 0.3102 0.059 Uiso 1 1 calc R U . . .
H01E H 0.6920 0.7329 0.2598 0.059 Uiso 1 1 calc R U . . .
C028 C 0.6161(5) 0.3646(6) 0.7563(7) 0.045(3) Uani 1 1 d . . . . .
H01F H 0.6495 0.3357 0.7384 0.054 Uiso 1 1 calc R U . . .
H01G H 0.6044 0.3474 0.8106 0.054 Uiso 1 1 calc R U . . .
C029 C 0.7137(5) 0.3721(7) 0.2292(7) 0.057(3) Uani 1 1 d . U . . .
H01H H 0.6879 0.4094 0.2058 0.069 Uiso 1 1 calc R U . . .
H01I H 0.7279 0.3422 0.1839 0.069 Uiso 1 1 calc R U . . .
O1 O 0.7495(3) 0.5610(3) 0.2452(3) 0.0287(13) Uani 1 1 d . . . . .
O2 O 0.5939(3) 0.6805(3) 0.5943(4) 0.0306(14) Uani 1 1 d . . . . .
O3 O 0.9008(3) 0.7056(4) 0.5854(4) 0.0353(15) Uani 1 1 d . . . . .
O4 O 0.9226(3) 0.7407(4) 0.3317(5) 0.0513(19) Uani 1 1 d . . . . .
O5 O 0.5765(5) 0.7464(6) 0.2355(6) 0.090(4) Uani 0.969(19) 1 d . . P . .
O6 O 0.4589(6) 0.8482(9) 0.2695(8) 0.098(7) Uani 0.726(19) 1 d . . P . .
O7 O 0.5288(8) 0.7865(10) 0.3568(14) 0.033(6) Uani 0.306(17) 1 d . . P . .
S009 S 0.43778(10) 0.78165(13) 0.04758(15) 0.0351(5) Uani 1 1 d . U . . .
O01L O 0.3894(3) 0.8222(5) 0.0212(5) 0.067(3) Uani 1 1 d . U . . .
O01Q O 0.4416(4) 0.7676(5) 0.1330(5) 0.068(2) Uani 1 1 d . U . . .
O01U O 0.4906(3) 0.8014(6) 0.0076(6) 0.081(3) Uani 1 1 d . U . . .
F02I F 0.4572(8) 0.6464(6) 0.0248(10) 0.196(6) Uani 1 1 d . U . . .
F02N F 0.3703(7) 0.6731(7) 0.0395(8) 0.156(5) Uani 1 1 d . U . . .
F02S F 0.4164(8) 0.6981(6) -0.0727(7) 0.182(6) Uani 1 1 d . U . . .
C02Z C 0.4235(10) 0.6943(9) 0.0058(11) 0.104(4) Uani 1 1 d . U . . .
S00A S 0.24662(10) 0.50997(13) 0.10650(14) 0.0337(5) Uani 1 1 d . . . . .
O01M O 0.1943(4) 0.4699(4) 0.1066(6) 0.067(3) Uani 1 1 d . . . . .
O01N O 0.2965(4) 0.4648(4) 0.1089(5) 0.058(2) Uani 1 1 d . . . . .
OF14 O 0.2480(4) 0.5688(4) 0.1625(4) 0.0490(19) Uani 1 1 d . . . . .
F015 F 0.2484(4) 0.5022(4) -0.0503(4) 0.078(2) Uani 1 1 d . . . . .
F021 F 0.2033(6) 0.5920(5) -0.0035(6) 0.136(5) Uani 1 1 d . . . . .
F022 F 0.2899(6) 0.5933(6) -0.0008(6) 0.128(5) Uani 1 1 d . . . . .
C02G C 0.2463(6) 0.5509(6) 0.0078(7) 0.054(3) Uani 1 1 d . . . . .
S00B S 0.04743(9) 0.77745(13) 0.01008(15) 0.0338(5) Uani 1 1 d . . . . .
F01P F 0.0291(4) 0.6517(4) -0.0592(6) 0.090(3) Uani 1 1 d . . . . .
F01Y F 0.1176(4) 0.6758(5) -0.0342(7) 0.108(3) Uani 1 1 d . . . . .
F016 F 0.0729(4) 0.7263(4) -0.1341(5) 0.078(2) Uani 1 1 d . . . . .
O0Z O -0.0079(3) 0.7981(4) -0.0229(4) 0.0418(16) Uani 1 1 d . . . . .
O10 O 0.0921(3) 0.8304(4) -0.0028(4) 0.0447(18) Uani 1 1 d . . . . .
O018 O 0.0474(3) 0.7471(4) 0.0891(5) 0.054(2) Uani 1 1 d . . . . .
C02B C 0.0682(5) 0.7038(6) -0.0586(9) 0.059(3) Uani 1 1 d . . . . .
S00C S 0.89902(10) 0.59089(16) 0.16658(15) 0.0416(6) Uani 1 1 d . . . . .
F00Q F 0.9165(3) 0.6167(4) 0.0134(4) 0.064(2) Uani 1 1 d . . . . .
F1J F 0.9858(3) 0.5631(6) 0.0721(4) 0.099(3) Uani 1 1 d . . . . .
F1S F 0.9094(5) 0.5071(5) 0.0403(5) 0.096(3) Uani 1 1 d . . . . .
O01H O 0.9188(4) 0.5361(5) 0.2160(5) 0.068(3) Uani 1 1 d . . . . .
O01I O 0.8394(3) 0.5922(6) 0.1516(5) 0.064(3) Uani 1 1 d . . . . .
O01V O 0.9225(5) 0.6622(5) 0.1822(6) 0.078(3) Uani 1 1 d . . . . .
C02H C 0.9289(5) 0.5686(7) 0.0679(7) 0.049(3) Uani 1 1 d . . . . .
S00D S 0.59798(11) 0.5549(2) 0.17630(16) 0.0586(9) Uani 1 1 d . . . . .
F1T F 0.5236(4) 0.4968(7) 0.0777(5) 0.110(4) Uani 1 1 d . . . . .
F1W F 0.5724(4) 0.5817(8) 0.0254(5) 0.142(6) Uani 1 1 d . . . . .
F26 F 0.6130(5) 0.4784(8) 0.0441(7) 0.130(4) Uani 1 1 d . . . . .
O01B O 0.5526(3) 0.5983(5) 0.2056(5) 0.061(2) Uani 1 1 d . . . . .
O01R O 0.6517(3) 0.5944(6) 0.1640(5) 0.072(3) Uani 1 1 d . . . . .
O02E O 0.6030(5) 0.4872(6) 0.2162(6) 0.089(3) Uani 1 1 d . . . . .
C02U C 0.5748(6) 0.5306(14) 0.0732(10) 0.102(7) 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 O13 1.720(5) . ?
Mo1 O11 1.762(5) . ?
Mo1 O12 1.764(5) . ?
Mo1 O14 2.118(5) . ?
Mo1 O16 2.198(6) . ?
Mo1 O15 2.233(5) . ?
Mo2 O23 1.718(5) . ?
Mo2 O22 1.744(6) . ?
Mo2 O21 1.772(5) . ?
Mo2 O14 2.117(5) . ?
Mo2 O15 2.204(6) . ?
Mo2 O24 2.235(5) . ?
Mo3 O33 1.724(6) . ?
Mo3 O32 1.760(5) . ?
Mo3 O31 1.761(5) . ?
Mo3 O14 2.067(5) . ?
Mo3 O24 2.239(5) . ?
Mo3 O16 2.265(6) . ?
Mo4 O44 1.744(6) . ?
Mo4 O43 1.760(6) . ?
Mo4 O41 1.766(5) . ?
Mo4 O42 1.767(5) . ?
Co1 O41 1.897(6) . ?
Co1 O21 1.899(6) . ?
Co1 N12 1.908(7) . ?
Co1 N11 1.915(7) . ?
Co1 O11 1.918(5) . ?
Co1 N13 1.920(7) . ?
Co2 O42 1.893(6) . ?
Co2 O12 1.914(5) . ?
Co2 N23 1.917(7) . ?
Co2 N21 1.920(7) . ?
Co2 N22 1.923(7) . ?
Co2 O31 1.925(6) . ?
Co3 N32 1.919(7) . ?
Co3 N31 1.932(8) . ?
Co3 O24 1.932(6) . ?
Co3 O16 1.933(6) . ?
Co3 N33 1.935(7) . ?
Co3 O15 1.944(6) . ?
Co4 O43 1.892(6) . ?
Co4 N42 1.910(7) . ?
Co4 O22 1.921(6) . ?
Co4 N43 1.923(8) . ?
Co4 N41 1.928(8) . ?
Co4 O32 1.933(6) . ?
O15 H50 0.84(2) . ?
O16 H34 0.85(2) . ?
O24 H41 0.84(2) . ?
N13 C02O 1.468(12) . ?
N13 C02L 1.470(12) . ?
N13 H0X 1.0000 . ?
N22 C025 1.476(12) . ?
N22 C028 1.518(13) . ?
N22 H1A 1.0000 . ?
N42 C02F 1.478(12) . ?
N42 C02D 1.481(13) . ?
N42 H1C 1.0000 . ?
N31 C027 1.476(12) . ?
N31 C02M 1.487(13) . ?
N31 HN31 1.0000 . ?
N41 C02R 1.475(13) . ?
N41 C02T 1.480(12) . ?
N41 H1F 1.0000 . ?
N21 C02C 1.499(11) . ?
N21 C024 1.505(12) . ?
N21 H1G 1.0000 . ?
N43 C02V 1.472(15) . ?
N43 C02W 1.481(14) . ?
N43 H01K 1.0000 . ?
N32 C02K 1.458(13) . ?
N32 C02J 1.487(14) . ?
N32 HN33 1.0000 . ?
N23 C020 1.484(11) . ?
N23 C1Z 1.491(11) . ?
N23 H11N 1.0000 . ?
N12 C02Q 1.461(13) . ?
N12 C02X 1.474(14) . ?
N12 H12N 1.0000 . ?
N33 C02P 1.464(13) . ?
N33 C023 1.476(13) . ?
N33 H333 1.0000 . ?
N11 C029 1.476(12) . ?
N11 C02A 1.479(12) . ?
N11 H19N 1.0000 . ?
C1Z C028 1.498(15) . ?
C1Z H1ZA 0.9900 . ?
C1Z H1ZB 0.9900 . ?
C02A C02L 1.400(16) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C02C C020 1.501(13) . ?
C02C H02C 0.9900 . ?
C02C H02D 0.9900 . ?
C02D C02T 1.462(16) . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02F C02W 1.464(16) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02J C02M 1.516(18) . ?
C02J H02I 0.9900 . ?
C02J H02J 0.9900 . ?
C02K C02P 1.476(16) . ?
C02K H02K 0.9900 . ?
C02K H02L 0.9900 . ?
C02L H02M 0.9900 . ?
C02L H02N 0.9900 . ?
C02M H02O 0.9900 . ?
C02M H02P 0.9900 . ?
C02O C02Q 1.383(16) . ?
C02O H02Q 0.9900 . ?
C02O H02R 0.9900 . ?
C02P H02S 0.9900 . ?
C02P H02T 0.9900 . ?
C02Q H2Q1 0.9900 . ?
C02Q H2Q2 0.9900 . ?
C02R C02V 1.428(18) . ?
C02R H02V 0.9900 . ?
C02R H02W 0.9900 . ?
C02T H02X 0.9900 . ?
C02T H02Y 0.9900 . ?
C02V H02Z 0.9900 . ?
C02V H010 0.9900 . ?
C02W H011 0.9900 . ?
C02W H012 0.9900 . ?
C02X C029 1.380(15) . ?
C02X H013 0.9900 . ?
C02X H014 0.9900 . ?
C020 H015 0.9900 . ?
C020 H016 0.9900 . ?
C023 C027 1.496(14) . ?
C023 H017 0.9900 . ?
C023 H018 0.9900 . ?
C024 C025 1.503(14) . ?
C024 H019 0.9900 . ?
C024 H01A 0.9900 . ?
C025 H01B 0.9900 . ?
C025 H01C 0.9900 . ?
C027 H01D 0.9900 . ?
C027 H01E 0.9900 . ?
C028 H01F 0.9900 . ?
C028 H01G 0.9900 . ?
C029 H01H 0.9900 . ?
C029 H01I 0.9900 . ?
S009 O01L 1.415(8) . ?
S009 O01Q 1.432(8) . ?
S009 O01U 1.445(8) . ?
S009 C02Z 1.793(17) . ?
F02I C02Z 1.22(2) . ?
F02N C02Z 1.42(2) . ?
F02S C02Z 1.30(2) . ?
S00A O01M 1.424(8) . ?
S00A O01N 1.429(8) . ?
S00A OF14 1.430(7) . ?
S00A C02G 1.794(12) . ?
F015 C02G 1.318(13) . ?
F021 C02G 1.267(15) . ?
F022 C02G 1.291(15) . ?
S00B O018 1.417(8) . ?
S00B O0Z 1.438(7) . ?
S00B O10 1.447(7) . ?
S00B C02B 1.843(13) . ?
F01P C02B 1.327(14) . ?
F01Y C02B 1.317(14) . ?
F016 C02B 1.317(16) . ?
S00C O01H 1.378(9) . ?
S00C O01I 1.401(7) . ?
S00C O01V 1.456(9) . ?
S00C C02H 1.821(11) . ?
F00Q C02H 1.296(13) . ?
F1J C02H 1.324(13) . ?
F1S C02H 1.307(14) . ?
S00D O01B 1.416(9) . ?
S00D O02E 1.424(11) . ?
S00D O01R 1.462(9) . ?
S00D C02U 1.830(16) . ?
F1T C02U 1.347(17) . ?
F1W C02U 1.23(2) . ?
F26 C02U 1.40(2) . ?

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
O13 Mo1 O11 104.4(3) . . ?
O13 Mo1 O12 104.1(3) . . ?
O11 Mo1 O12 109.3(2) . . ?
O13 Mo1 O14 152.0(2) . . ?
O11 Mo1 O14 91.2(2) . . ?
O12 Mo1 O14 92.0(2) . . ?
O13 Mo1 O16 87.0(2) . . ?
O11 Mo1 O16 155.9(2) . . ?
O12 Mo1 O16 87.7(2) . . ?
O14 Mo1 O16 70.7(2) . . ?
O13 Mo1 O15 86.9(2) . . ?
O11 Mo1 O15 88.8(2) . . ?
O12 Mo1 O15 155.2(2) . . ?
O14 Mo1 O15 70.1(2) . . ?
O16 Mo1 O15 70.5(2) . . ?
O23 Mo2 O22 104.4(3) . . ?
O23 Mo2 O21 104.6(3) . . ?
O22 Mo2 O21 107.1(2) . . ?
O23 Mo2 O14 151.9(2) . . ?
O22 Mo2 O14 91.4(2) . . ?
O21 Mo2 O14 92.4(2) . . ?
O23 Mo2 O15 86.8(2) . . ?
O22 Mo2 O15 156.0(2) . . ?
O21 Mo2 O15 90.0(2) . . ?
O14 Mo2 O15 70.7(2) . . ?
O23 Mo2 O24 86.3(2) . . ?
O22 Mo2 O24 89.7(2) . . ?
O21 Mo2 O24 156.5(2) . . ?
O14 Mo2 O24 70.37(19) . . ?
O15 Mo2 O24 69.6(2) . . ?
O33 Mo3 O32 103.8(3) . . ?
O33 Mo3 O31 104.2(3) . . ?
O32 Mo3 O31 108.4(3) . . ?
O33 Mo3 O14 148.8(2) . . ?
O32 Mo3 O14 95.7(2) . . ?
O31 Mo3 O14 92.2(2) . . ?
O33 Mo3 O24 84.8(2) . . ?
O32 Mo3 O24 89.1(2) . . ?
O31 Mo3 O24 157.2(2) . . ?
O14 Mo3 O24 71.2(2) . . ?
O33 Mo3 O16 83.1(2) . . ?
O32 Mo3 O16 157.2(2) . . ?
O31 Mo3 O16 90.5(2) . . ?
O14 Mo3 O16 70.2(2) . . ?
O24 Mo3 O16 69.6(2) . . ?
O44 Mo4 O43 106.1(3) . . ?
O44 Mo4 O41 107.1(3) . . ?
O43 Mo4 O41 113.2(3) . . ?
O44 Mo4 O42 106.1(3) . . ?
O43 Mo4 O42 113.2(3) . . ?
O41 Mo4 O42 110.7(3) . . ?
O41 Co1 O21 91.8(2) . . ?
O41 Co1 N12 90.9(3) . . ?
O21 Co1 N12 176.7(3) . . ?
O41 Co1 N11 175.5(3) . . ?
O21 Co1 N11 90.2(3) . . ?
N12 Co1 N11 86.9(3) . . ?
O41 Co1 O11 92.6(2) . . ?
O21 Co1 O11 90.4(2) . . ?
N12 Co1 O11 91.3(3) . . ?
N11 Co1 O11 91.4(3) . . ?
O41 Co1 N13 88.8(3) . . ?
O21 Co1 N13 91.2(3) . . ?
N12 Co1 N13 87.1(3) . . ?
N11 Co1 N13 87.1(3) . . ?
O11 Co1 N13 177.8(3) . . ?
O42 Co2 O12 92.1(2) . . ?
O42 Co2 N23 91.2(3) . . ?
O12 Co2 N23 88.9(3) . . ?
O42 Co2 N21 176.1(3) . . ?
O12 Co2 N21 91.3(3) . . ?
N23 Co2 N21 87.0(3) . . ?
O42 Co2 N22 89.4(3) . . ?
O12 Co2 N22 175.8(3) . . ?
N23 Co2 N22 87.1(3) . . ?
N21 Co2 N22 87.0(3) . . ?
O42 Co2 O31 91.5(2) . . ?
O12 Co2 O31 90.5(2) . . ?
N23 Co2 O31 177.2(3) . . ?
N21 Co2 O31 90.3(3) . . ?
N22 Co2 O31 93.4(3) . . ?
N32 Co3 N31 86.9(4) . . ?
N32 Co3 O24 96.8(3) . . ?
N31 Co3 O24 176.2(3) . . ?
N32 Co3 O16 94.3(3) . . ?
N31 Co3 O16 95.5(3) . . ?
O24 Co3 O16 83.4(2) . . ?
N32 Co3 N33 87.2(3) . . ?
N31 Co3 N33 86.5(3) . . ?
O24 Co3 N33 94.5(3) . . ?
O16 Co3 N33 177.6(3) . . ?
N32 Co3 O15 176.5(3) . . ?
N31 Co3 O15 94.6(3) . . ?
O24 Co3 O15 81.6(2) . . ?
O16 Co3 O15 82.5(2) . . ?
N33 Co3 O15 96.0(3) . . ?
O43 Co4 N42 90.6(3) . . ?
O43 Co4 O22 92.0(2) . . ?
N42 Co4 O22 90.5(3) . . ?
O43 Co4 N43 91.1(3) . . ?
N42 Co4 N43 86.9(3) . . ?
O22 Co4 N43 175.9(3) . . ?
O43 Co4 N41 177.5(3) . . ?
N42 Co4 N41 87.8(3) . . ?
O22 Co4 N41 89.8(3) . . ?
N43 Co4 N41 86.9(4) . . ?
O43 Co4 O32 90.5(2) . . ?
N42 Co4 O32 178.7(3) . . ?
O22 Co4 O32 90.2(2) . . ?
N43 Co4 O32 92.3(3) . . ?
N41 Co4 O32 91.1(3) . . ?
Mo1 O11 Co1 143.0(3) . . ?
Mo1 O12 Co2 142.0(3) . . ?
Mo3 O14 Mo2 109.9(2) . . ?
Mo3 O14 Mo1 110.5(2) . . ?
Mo2 O14 Mo1 109.1(2) . . ?
Co3 O15 Mo2 104.0(2) . . ?
Co3 O15 Mo1 101.7(2) . . ?
Mo2 O15 Mo1 102.1(2) . . ?
Co3 O15 H50 125(7) . . ?
Mo2 O15 H50 119(7) . . ?
Mo1 O15 H50 102(7) . . ?
Co3 O16 Mo1 103.3(2) . . ?
Co3 O16 Mo3 102.2(2) . . ?
Mo1 O16 Mo3 100.9(2) . . ?
Co3 O16 H34 120(7) . . ?
Mo1 O16 H34 116(7) . . ?
Mo3 O16 H34 112(7) . . ?
Mo2 O21 Co1 141.4(3) . . ?
Mo2 O22 Co4 143.4(3) . . ?
Co3 O24 Mo2 103.2(2) . . ?
Co3 O24 Mo3 103.1(2) . . ?
Mo2 O24 Mo3 99.9(2) . . ?
Co3 O24 H41 115(7) . . ?
Mo2 O24 H41 120(7) . . ?
Mo3 O24 H41 113(7) . . ?
Mo3 O31 Co2 141.6(3) . . ?
Mo3 O32 Co4 138.0(3) . . ?
Mo4 O41 Co1 158.2(3) . . ?
Mo4 O42 Co2 157.0(3) . . ?
Mo4 O43 Co4 160.9(4) . . ?
C02O N13 C02L 113.5(11) . . ?
C02O N13 Co1 107.5(6) . . ?
C02L N13 Co1 109.3(6) . . ?
C02O N13 H0X 108.8 . . ?
C02L N13 H0X 108.8 . . ?
Co1 N13 H0X 108.8 . . ?
C025 N22 C028 112.7(8) . . ?
C025 N22 Co2 112.1(6) . . ?
C028 N22 Co2 105.1(6) . . ?
C025 N22 H1A 108.9 . . ?
C028 N22 H1A 108.9 . . ?
Co2 N22 H1A 108.9 . . ?
C02F N42 C02D 111.3(9) . . ?
C02F N42 Co4 111.4(6) . . ?
C02D N42 Co4 108.2(6) . . ?
C02F N42 H1C 108.6 . . ?
C02D N42 H1C 108.6 . . ?
Co4 N42 H1C 108.6 . . ?
C027 N31 C02M 114.9(8) . . ?
C027 N31 Co3 111.2(6) . . ?
C02M N31 Co3 107.8(6) . . ?
C027 N31 HN31 107.5 . . ?
C02M N31 HN31 107.5 . . ?
Co3 N31 HN31 107.5 . . ?
C02R N41 C02T 113.1(10) . . ?
C02R N41 Co4 106.5(7) . . ?
C02T N41 Co4 109.8(6) . . ?
C02R N41 H1F 109.1 . . ?
C02T N41 H1F 109.1 . . ?
Co4 N41 H1F 109.1 . . ?
C02C N21 C024 112.3(7) . . ?
C02C N21 Co2 110.8(5) . . ?
C024 N21 Co2 105.3(6) . . ?
C02C N21 H1G 109.5 . . ?
C024 N21 H1G 109.5 . . ?
Co2 N21 H1G 109.5 . . ?
C02V N43 C02W 111.9(11) . . ?
C02V N43 Co4 110.2(7) . . ?
C02W N43 Co4 107.3(7) . . ?
C02V N43 H01K 109.1 . . ?
C02W N43 H01K 109.1 . . ?
Co4 N43 H01K 109.1 . . ?
C02K N32 C02J 113.4(8) . . ?
C02K N32 Co3 107.2(6) . . ?
C02J N32 Co3 111.5(7) . . ?
C02K N32 HN33 108.2 . . ?
C02J N32 HN33 108.2 . . ?
Co3 N32 HN33 108.2 . . ?
C020 N23 C1Z 114.3(7) . . ?
C020 N23 Co2 107.4(5) . . ?
C1Z N23 Co2 111.0(6) . . ?
C020 N23 H11N 108.0 . . ?
C1Z N23 H11N 108.0 . . ?
Co2 N23 H11N 108.0 . . ?
C02Q N12 C02X 115.7(12) . . ?
C02Q N12 Co1 109.7(7) . . ?
C02X N12 Co1 107.1(7) . . ?
C02Q N12 H12N 108.0 . . ?
C02X N12 H12N 108.0 . . ?
Co1 N12 H12N 108.0 . . ?
C02P N33 C023 112.9(9) . . ?
C02P N33 Co3 110.0(6) . . ?
C023 N33 Co3 107.5(6) . . ?
C02P N33 H333 108.8 . . ?
C023 N33 H333 108.8 . . ?
Co3 N33 H333 108.8 . . ?
C029 N11 C02A 114.1(10) . . ?
C029 N11 Co1 109.9(6) . . ?
C02A N11 Co1 108.6(6) . . ?
C029 N11 H19N 108.0 . . ?
C02A N11 H19N 108.0 . . ?
Co1 N11 H19N 108.0 . . ?
N23 C1Z C028 109.8(7) . . ?
N23 C1Z H1ZA 109.7 . . ?
C028 C1Z H1ZA 109.7 . . ?
N23 C1Z H1ZB 109.7 . . ?
C028 C1Z H1ZB 109.7 . . ?
H1ZA C1Z H1ZB 108.2 . . ?
C02L C02A N11 113.6(9) . . ?
C02L C02A H02A 108.8 . . ?
N11 C02A H02A 108.8 . . ?
C02L C02A H02B 108.8 . . ?
N11 C02A H02B 108.8 . . ?
H02A C02A H02B 107.7 . . ?
N21 C02C C020 109.8(7) . . ?
N21 C02C H02C 109.7 . . ?
C020 C02C H02C 109.7 . . ?
N21 C02C H02D 109.7 . . ?
C020 C02C H02D 109.7 . . ?
H02C C02C H02D 108.2 . . ?
C02T C02D N42 111.3(9) . . ?
C02T C02D H02E 109.4 . . ?
N42 C02D H02E 109.4 . . ?
C02T C02D H02F 109.4 . . ?
N42 C02D H02F 109.4 . . ?
H02E C02D H02F 108.0 . . ?
C02W C02F N42 111.6(9) . . ?
C02W C02F H02G 109.3 . . ?
N42 C02F H02G 109.3 . . ?
C02W C02F H02H 109.3 . . ?
N42 C02F H02H 109.3 . . ?
H02G C02F H02H 108.0 . . ?
N32 C02J C02M 111.2(8) . . ?
N32 C02J H02I 109.4 . . ?
C02M C02J H02I 109.4 . . ?
N32 C02J H02J 109.4 . . ?
C02M C02J H02J 109.4 . . ?
H02I C02J H02J 108.0 . . ?
N32 C02K C02P 110.9(9) . . ?
N32 C02K H02K 109.5 . . ?
C02P C02K H02K 109.5 . . ?
N32 C02K H02L 109.5 . . ?
C02P C02K H02L 109.5 . . ?
H02K C02K H02L 108.1 . . ?
C02A C02L N13 115.6(9) . . ?
C02A C02L H02M 108.4 . . ?
N13 C02L H02M 108.4 . . ?
C02A C02L H02N 108.4 . . ?
N13 C02L H02N 108.4 . . ?
H02M C02L H02N 107.5 . . ?
N31 C02M C02J 109.1(9) . . ?
N31 C02M H02O 109.9 . . ?
C02J C02M H02O 109.9 . . ?
N31 C02M H02P 109.9 . . ?
C02J C02M H02P 109.9 . . ?
H02O C02M H02P 108.3 . . ?
C02Q C02O N13 115.3(9) . . ?
C02Q C02O H02Q 108.5 . . ?
N13 C02O H02Q 108.5 . . ?
C02Q C02O H02R 108.5 . . ?
N13 C02O H02R 108.5 . . ?
H02Q C02O H02R 107.5 . . ?
N33 C02P C02K 111.8(9) . . ?
N33 C02P H02S 109.3 . . ?
C02K C02P H02S 109.3 . . ?
N33 C02P H02T 109.3 . . ?
C02K C02P H02T 109.3 . . ?
H02S C02P H02T 107.9 . . ?
C02O C02Q N12 114.8(9) . . ?
C02O C02Q H2Q1 108.6 . . ?
N12 C02Q H2Q1 108.6 . . ?
C02O C02Q H2Q2 108.6 . . ?
N12 C02Q H2Q2 108.6 . . ?
H2Q1 C02Q H2Q2 107.5 . . ?
C02V C02R N41 111.5(10) . . ?
C02V C02R H02V 109.3 . . ?
N41 C02R H02V 109.3 . . ?
C02V C02R H02W 109.3 . . ?
N41 C02R H02W 109.3 . . ?
H02V C02R H02W 108.0 . . ?
C02D C02T N41 113.4(9) . . ?
C02D C02T H02X 108.9 . . ?
N41 C02T H02X 108.9 . . ?
C02D C02T H02Y 108.9 . . ?
N41 C02T H02Y 108.9 . . ?
H02X C02T H02Y 107.7 . . ?
C02R C02V N43 112.2(10) . . ?
C02R C02V H02Z 109.2 . . ?
N43 C02V H02Z 109.2 . . ?
C02R C02V H010 109.2 . . ?
N43 C02V H010 109.2 . . ?
H02Z C02V H010 107.9 . . ?
C02F C02W N43 111.0(10) . . ?
C02F C02W H011 109.4 . . ?
N43 C02W H011 109.4 . . ?
C02F C02W H012 109.4 . . ?
N43 C02W H012 109.4 . . ?
H011 C02W H012 108.0 . . ?
C029 C02X N12 115.7(10) . . ?
C029 C02X H013 108.4 . . ?
N12 C02X H013 108.4 . . ?
C029 C02X H014 108.4 . . ?
N12 C02X H014 108.4 . . ?
H013 C02X H014 107.4 . . ?
N23 C020 C02C 108.2(8) . . ?
N23 C020 H015 110.1 . . ?
C02C C020 H015 110.1 . . ?
N23 C020 H016 110.1 . . ?
C02C C020 H016 110.1 . . ?
H015 C020 H016 108.4 . . ?
N33 C023 C027 109.7(8) . . ?
N33 C023 H017 109.7 . . ?
C027 C023 H017 109.7 . . ?
N33 C023 H018 109.7 . . ?
C027 C023 H018 109.7 . . ?
H017 C023 H018 108.2 . . ?
C025 C024 N21 108.7(8) . . ?
C025 C024 H019 109.9 . . ?
N21 C024 H019 109.9 . . ?
C025 C024 H01A 109.9 . . ?
N21 C024 H01A 109.9 . . ?
H019 C024 H01A 108.3 . . ?
N22 C025 C024 107.4(7) . . ?
N22 C025 H01B 110.2 . . ?
C024 C025 H01B 110.2 . . ?
N22 C025 H01C 110.2 . . ?
C024 C025 H01C 110.2 . . ?
H01B C025 H01C 108.5 . . ?
N31 C027 C023 111.3(8) . . ?
N31 C027 H01D 109.4 . . ?
C023 C027 H01D 109.4 . . ?
N31 C027 H01E 109.4 . . ?
C023 C027 H01E 109.4 . . ?
H01D C027 H01E 108.0 . . ?
C1Z C028 N22 107.4(8) . . ?
C1Z C028 H01F 110.2 . . ?
N22 C028 H01F 110.2 . . ?
C1Z C028 H01G 110.2 . . ?
N22 C028 H01G 110.2 . . ?
H01F C028 H01G 108.5 . . ?
C02X C029 N11 113.5(9) . . ?
C02X C029 H01H 108.9 . . ?
N11 C029 H01H 108.9 . . ?
C02X C029 H01I 108.9 . . ?
N11 C029 H01I 108.9 . . ?
H01H C029 H01I 107.7 . . ?
O01L S009 O01Q 115.9(5) . . ?
O01L S009 O01U 113.4(5) . . ?
O01Q S009 O01U 116.8(6) . . ?
O01L S009 C02Z 103.0(9) . . ?
O01Q S009 C02Z 102.7(7) . . ?
O01U S009 C02Z 102.1(8) . . ?
F02I C02Z F02S 111.5(17) . . ?
F02I C02Z F02N 104.7(15) . . ?
F02S C02Z F02N 108(2) . . ?
F02I C02Z S009 116.5(18) . . ?
F02S C02Z S009 110.6(12) . . ?
F02N C02Z S009 105.0(12) . . ?
O01M S00A O01N 112.4(5) . . ?
O01M S00A OF14 114.3(5) . . ?
O01N S00A OF14 114.9(5) . . ?
O01M S00A C02G 103.2(6) . . ?
O01N S00A C02G 105.6(6) . . ?
OF14 S00A C02G 105.0(5) . . ?
F021 C02G F022 103.4(12) . . ?
F021 C02G F015 110.2(11) . . ?
F022 C02G F015 107.7(11) . . ?
F021 C02G S00A 112.5(10) . . ?
F022 C02G S00A 111.2(10) . . ?
F015 C02G S00A 111.4(8) . . ?
O018 S00B O0Z 116.2(4) . . ?
O018 S00B O10 114.5(5) . . ?
O0Z S00B O10 113.6(4) . . ?
O018 S00B C02B 105.7(6) . . ?
O0Z S00B C02B 101.8(5) . . ?
O10 S00B C02B 102.9(5) . . ?
F016 C02B F01Y 109.3(11) . . ?
F016 C02B F01P 106.8(12) . . ?
F01Y C02B F01P 107.8(11) . . ?
F016 C02B S00B 111.6(8) . . ?
F01Y C02B S00B 109.9(10) . . ?
F01P C02B S00B 111.3(9) . . ?
O01H S00C O01I 115.9(6) . . ?
O01H S00C O01V 116.7(6) . . ?
O01I S00C O01V 112.5(6) . . ?
O01H S00C C02H 103.3(6) . . ?
O01I S00C C02H 103.4(5) . . ?
O01V S00C C02H 102.7(6) . . ?
F00Q C02H F1S 106.9(10) . . ?
F00Q C02H F1J 107.5(10) . . ?
F1S C02H F1J 106.9(11) . . ?
F00Q C02H S00C 112.1(8) . . ?
F1S C02H S00C 112.1(9) . . ?
F1J C02H S00C 111.1(8) . . ?
O01B S00D O02E 113.8(6) . . ?
O01B S00D O01R 113.5(6) . . ?
O02E S00D O01R 116.3(6) . . ?
O01B S00D C02U 104.2(7) . . ?
O02E S00D C02U 103.4(10) . . ?
O01R S00D C02U 103.7(6) . . ?
F1W C02U F1T 111.2(15) . . ?
F1W C02U F26 110.0(14) . . ?
F1T C02U F26 104.8(17) . . ?
F1W C02U S00D 114.3(16) . . ?
F1T C02U S00D 108.2(10) . . ?
F26 C02U S00D 107.9(12) . . ?

_refine_diff_density_max         2.541
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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 1575265'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_2                   
;
PROBLEM: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside the range 0.90 <> 1.10.
RESPONSE: Because the isolated bulk water molecules were considered using 
SQUEEZE,the given and expected molecular weights are different each other. 
;
_vrf_PLAT097_2                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density
RESPONSE: This problem comes from the complicated disorder of triflate anion.
;
_vrf_PLAT250_2                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        6.1 Note  
RESPONSE: This is because two of triflate anions are refined as positional 
disprder. We considered the disorder as two components, but probaly there are
very small another component on this site. However, we could not assign 
the components because of the very weak peaks on the site. 
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor
RESPONSE:This is because the isolated water molecules interacted to their protons
are considered using SQUEEZE.
;
_vrf_PLAT975_2                   
;
PROBLEM: Check Calcd Resid. Dens.
RESPONSE: This problem comes from the complicated disorder of triflate anion.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H62 Co4 Mo7 N12 O27 2-, (C F3 S O3)2, (H2 O)13'
_chemical_formula_sum            'C26 H88 Co4 F6 Mo7 N12 O46 S2'
_chemical_formula_weight         2390.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   26.3556(7)
_cell_length_b                   22.6899(6)
_cell_length_c                   25.2636(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.35(1)
_cell_angle_gamma                90
_cell_volume                     14496.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      72.67

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             9472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    18.166
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi-scan (SADABS; Bruker, 2015)'
_exptl_absorpt_correction_T_min  0.4038
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
The wR2 (int) value was improved from 0.1500 to 0.0952 after
the absorption corrections by unisg SADABS program.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98286
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.616
_diffrn_reflns_theta_max         72.667
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             28216
_reflns_number_gt                25790
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

The isolated oxygen atoms are assigned to 
water oxygens. Of couse, they should have hydrogen 
atoms, we leave the oxygen atoms without protons 
because of the uncertainty of the electron dencities.
In addition, we could not find the actual position of
protons on O6 and O206 as hydrooxo bridging ligands
because of the uncertainty of the electron dencities,
although the protonations are evidensed from the result 
of bond valence sum caluculation. 
;

_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (H?bschle et al., 2011)'
_computing_publication_material  'APEX3 (Bruker AXS)'
_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)+(0.1012P)²+825.2127P] 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         28216
_refine_ls_number_parameters     1728
_refine_ls_number_restraints     767
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1788
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_restrained_S_all      0.757
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001

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 0.69525(3) 0.39747(3) 0.29801(3) 0.01165(14) Uani 1 1 d . . . . .
Mo2 Mo 0.73213(3) 0.25686(3) 0.27964(3) 0.01299(14) Uani 1 1 d . . . . .
Mo3 Mo 0.62468(2) 0.28008(3) 0.32715(3) 0.00967(13) Uani 1 1 d . . . . .
Mo4 Mo 0.65161(2) 0.40525(3) 0.42346(3) 0.01093(14) Uani 1 1 d . . . . .
Mo5 Mo 0.69817(3) 0.31453(3) 0.52536(3) 0.01376(14) Uani 1 1 d . . . . .
Mo6 Mo 0.77266(2) 0.43786(3) 0.49260(3) 0.01169(14) Uani 1 1 d . . . . .
Mo7 Mo 0.79613(2) 0.29866(3) 0.46776(3) 0.01126(14) Uani 1 1 d . . . . .
Co1 Co 0.62678(5) 0.31462(6) 0.21160(6) 0.0126(3) Uani 1 1 d . . . . .
Co2 Co 0.71869(6) 0.17613(6) 0.39304(6) 0.0155(3) Uani 1 1 d . . . . .
Co3 Co 0.82872(5) 0.35837(6) 0.34581(6) 0.0155(3) Uani 1 1 d . . . . .
Co4 Co 0.81309(5) 0.34820(6) 0.58752(6) 0.0140(3) Uani 1 1 d . . . . .
O1 O 0.6743(3) 0.4537(3) 0.2516(3) 0.0221(14) Uani 1 1 d . . . . .
O2 O 0.7653(2) 0.4044(3) 0.3195(3) 0.0190(13) Uani 1 1 d . . . . .
O3 O 0.6999(2) 0.3357(3) 0.2402(2) 0.0151(12) Uani 1 1 d . . . . .
O4 O 0.6787(2) 0.4246(2) 0.3605(2) 0.0131(11) Uani 1 1 d . . . . .
O5 O 0.6226(2) 0.3547(2) 0.2773(2) 0.0112(11) Uani 1 1 d . . . . .
O6 O 0.7068(2) 0.3115(2) 0.3401(2) 0.0116(11) Uani 1 1 d . . . . .
O7 O 0.7319(3) 0.2205(3) 0.2195(3) 0.0224(14) Uani 1 1 d . . . . .
O8 O 0.6477(2) 0.2503(3) 0.2618(2) 0.0130(11) Uani 1 1 d . . . . .
O9 O 0.7380(2) 0.1996(3) 0.3290(3) 0.0190(13) Uani 1 1 d . . . . .
O10 O 0.5590(2) 0.2630(3) 0.3019(3) 0.0174(13) Uani 1 1 d . . . . .
O11 O 0.7941(2) 0.2931(3) 0.3013(3) 0.0177(13) Uani 1 1 d . . . . .
O12 O 0.6535(2) 0.2173(2) 0.3662(2) 0.0136(12) Uani 1 1 d . . . . .
O13 O 0.6245(2) 0.3334(2) 0.3834(2) 0.0110(11) Uani 1 1 d . . . . .
O14 O 0.5972(2) 0.4470(3) 0.4080(3) 0.0192(13) Uani 1 1 d . . . . .
O15 O 0.6997(2) 0.4633(3) 0.4656(3) 0.0167(12) Uani 1 1 d . . . . .
O16 O 0.6439(2) 0.3709(3) 0.4906(2) 0.0180(13) Uani 1 1 d . . . . .
O17 O 0.7283(2) 0.3574(3) 0.4612(2) 0.0111(11) Uani 1 1 d . . . . .
O18 O 0.6676(2) 0.2530(3) 0.4918(3) 0.0163(12) Uani 1 1 d . . . . .
O19 O 0.6876(3) 0.3101(3) 0.5894(3) 0.0246(15) Uani 1 1 d . . . . .
O20 O 0.7488(2) 0.3937(3) 0.5628(3) 0.0183(13) Uani 1 1 d D . . . .
H94 H 0.742(5) 0.418(4) 0.585(4) 0.027 Uiso 1 1 d D U . . .
O21 O 0.7714(2) 0.2872(3) 0.5420(3) 0.0157(12) Uani 1 1 d . . . . .
O22 O 0.7965(2) 0.4915(3) 0.5415(3) 0.0204(13) Uani 1 1 d . . . . .
O23 O 0.7929(2) 0.4607(3) 0.4371(3) 0.0175(13) Uani 1 1 d . . . . .
O24 O 0.8240(2) 0.3748(2) 0.5186(2) 0.0126(11) Uani 1 1 d . . . . .
O025 O 0.8097(2) 0.3325(3) 0.4102(3) 0.0147(12) Uani 1 1 d . . . . .
O26 O 0.8540(2) 0.2606(3) 0.4988(3) 0.0195(13) Uani 1 1 d . . . . .
O27 O 0.7522(2) 0.2431(3) 0.4347(2) 0.0146(12) Uani 1 1 d . . . . .
N11 N 0.5528(3) 0.2939(3) 0.1870(3) 0.0193(16) Uani 1 1 d . . . . .
HN11 H 0.5396 0.2882 0.2201 0.023 Uiso 1 1 calc R U . . .
N12 N 0.6082(3) 0.3815(4) 0.1623(3) 0.0233(17) Uani 1 1 d . . . . .
HN12 H 0.6307 0.4159 0.1791 0.028 Uiso 1 1 calc R U . . .
N13 N 0.6340(3) 0.2710(4) 0.1483(3) 0.0207(16) Uani 1 1 d . . . . .
HN13 H 0.6641 0.2428 0.1611 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5211(4) 0.3424(6) 0.1522(5) 0.040(3) Uani 1 1 d . . . . .
H01A H 0.5093 0.3296 0.1132 0.048 Uiso 1 1 calc R U . . .
H01B H 0.4893 0.3507 0.1645 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5528(5) 0.3958(5) 0.1567(6) 0.042(3) Uani 1 1 d . . . . .
H01C H 0.5503 0.4189 0.1891 0.051 Uiso 1 1 calc R U . . .
H01D H 0.5387 0.4204 0.1234 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6171(6) 0.3680(6) 0.1080(5) 0.042(3) Uani 1 1 d . . . . .
H01E H 0.5826 0.3640 0.0797 0.051 Uiso 1 1 calc R U . . .
H01F H 0.6365 0.4010 0.0969 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6474(6) 0.3132(5) 0.1103(5) 0.038(3) Uani 1 1 d . . . . .
H01G H 0.6395 0.2956 0.0730 0.045 Uiso 1 1 calc R U . . .
H01H H 0.6858 0.3221 0.1228 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5852(5) 0.2364(6) 0.1221(5) 0.041(3) Uani 1 1 d . . . . .
H01I H 0.5673 0.2532 0.0854 0.049 Uiso 1 1 calc R U . . .
H01J H 0.5948 0.1951 0.1168 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5484(4) 0.2377(5) 0.1574(5) 0.034(3) Uani 1 1 d . . . . .
H01K H 0.5117 0.2322 0.1341 0.041 Uiso 1 1 calc R U . . .
H01L H 0.5570 0.2049 0.1843 0.041 Uiso 1 1 calc R U . . .
N21 N 0.6889(4) 0.1053(4) 0.3548(4) 0.0322(15) Uani 1 1 d . U . . .
HN21 H 0.6729 0.1142 0.3148 0.039 Uiso 1 1 calc R U . . .
N22 N 0.7839(4) 0.1329(4) 0.4204(4) 0.0299(15) Uani 1 1 d . U . . .
H022 H 0.8142 0.1603 0.4229 0.036 Uiso 1 1 calc R U . . .
N23 N 0.6989(4) 0.1462(4) 0.4561(4) 0.0313(15) Uani 1 1 d . U . . .
H023 H 0.6775 0.1772 0.4680 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7307(5) 0.0595(5) 0.3609(6) 0.0387(18) Uani 1 1 d . U . . .
H02A H 0.7265 0.0395 0.3251 0.046 Uiso 1 1 calc R U . . .
H02B H 0.7270 0.0295 0.3881 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7842(4) 0.0870(4) 0.3798(5) 0.0335(17) Uani 1 1 d . U . . .
H02C H 0.8109 0.0567 0.3966 0.040 Uiso 1 1 calc R U . . .
H02D H 0.7937 0.1044 0.3479 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7883(5) 0.1084(5) 0.4762(5) 0.0373(17) Uani 1 1 d . U . . .
H02E H 0.8245 0.1152 0.5004 0.045 Uiso 1 1 calc R U . . .
H02F H 0.7821 0.0653 0.4733 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7484(5) 0.1370(5) 0.5018(5) 0.0363(17) Uani 1 1 d . U . . .
H02G H 0.7414 0.1111 0.5305 0.044 Uiso 1 1 calc R U . . .
H02H H 0.7621 0.1752 0.5190 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6658(5) 0.0923(5) 0.4421(6) 0.0399(18) Uani 1 1 d . U . . .
H02I H 0.6356 0.0949 0.4581 0.048 Uiso 1 1 calc R U . . .
H02J H 0.6870 0.0571 0.4578 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6459(5) 0.0868(5) 0.3804(5) 0.0391(17) Uani 1 1 d . U . . .
H02K H 0.6144 0.1121 0.3663 0.047 Uiso 1 1 calc R U . . .
H02L H 0.6354 0.0455 0.3702 0.047 Uiso 1 1 calc R U . . .
N31 N 0.8678(3) 0.4229(4) 0.3884(3) 0.0238(18) Uani 1 1 d . . . . .
H031 H 0.8430 0.4458 0.4040 0.029 Uiso 1 1 calc R U . . .
N32 N 0.8933(3) 0.3145(4) 0.3695(3) 0.0236(18) Uani 1 1 d . . . . .
H032 H 0.8859 0.2765 0.3860 0.028 Uiso 1 1 calc R U . . .
N33 N 0.8535(3) 0.3870(4) 0.2849(4) 0.0287(19) Uani 1 1 d . . . . .
HN33 H 0.8263 0.3788 0.2491 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9090(4) 0.3976(5) 0.4346(5) 0.030(2) Uani 1 1 d . . . . .
H03A H 0.8933 0.3831 0.4635 0.036 Uiso 1 1 calc R U . . .
H03B H 0.9359 0.4278 0.4511 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9343(4) 0.3466(5) 0.4116(5) 0.034(3) Uani 1 1 d . . . . .
H03C H 0.9614 0.3621 0.3949 0.040 Uiso 1 1 calc R U . . .
H03D H 0.9520 0.3194 0.4419 0.040 Uiso 1 1 calc R U . . .
C33 C 0.9091(4) 0.3006(5) 0.3178(5) 0.034(3) Uani 1 1 d . . . . .
H03E H 0.9458 0.2856 0.3274 0.041 Uiso 1 1 calc R U . . .
H03F H 0.8854 0.2702 0.2957 0.041 Uiso 1 1 calc R U . . .
C34 C 0.9046(4) 0.3568(6) 0.2857(5) 0.042(3) Uani 1 1 d . . . . .
H03G H 0.9054 0.3482 0.2475 0.051 Uiso 1 1 calc R U . . .
H03H H 0.9348 0.3829 0.3030 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8599(5) 0.4512(5) 0.2935(5) 0.039(3) Uani 1 1 d . . . . .
H03I H 0.8247 0.4703 0.2838 0.046 Uiso 1 1 calc R U . . .
H03J H 0.8802 0.4675 0.2694 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8880(4) 0.4635(5) 0.3517(5) 0.033(2) Uani 1 1 d . . . . .
H03K H 0.8821 0.5050 0.3606 0.039 Uiso 1 1 calc R U . . .
H03L H 0.9264 0.4575 0.3581 0.039 Uiso 1 1 calc R U . . .
N41 N 0.8568(3) 0.4091(4) 0.6297(3) 0.0231(17) Uani 1 1 d . . . . .
HN41 H 0.8533 0.4454 0.6065 0.028 Uiso 1 1 calc R U . . .
N42 N 0.8007(4) 0.3222(4) 0.6559(3) 0.0251(18) Uani 1 1 d . . . . .
HN42 H 0.7617 0.3201 0.6505 0.030 Uiso 1 1 calc R U . . .
N43 N 0.8754(3) 0.2989(4) 0.6066(3) 0.0205(16) Uani 1 1 d . . . . .
H043 H 0.8738 0.2716 0.5751 0.025 Uiso 1 1 calc R U . . .
C41 C 0.8358(6) 0.4217(6) 0.6780(5) 0.040(3) Uani 1 1 d . . . . .
H04A H 0.8623 0.4441 0.7064 0.048 Uiso 1 1 calc R U . . .
H04B H 0.8032 0.4457 0.6660 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8241(5) 0.3648(5) 0.7016(4) 0.034(2) Uani 1 1 d . . . . .
H04C H 0.7989 0.3715 0.7236 0.041 Uiso 1 1 calc R U . . .
H04D H 0.8571 0.3482 0.7263 0.041 Uiso 1 1 calc R U . . .
C43 C 0.8230(4) 0.2610(5) 0.6659(5) 0.034(2) Uani 1 1 d . . . . .
H04E H 0.7999 0.2328 0.6402 0.040 Uiso 1 1 calc R U . . .
H04F H 0.8258 0.2485 0.7042 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8768(4) 0.2627(5) 0.6565(5) 0.035(3) Uani 1 1 d . . . . .
H04G H 0.9026 0.2798 0.6892 0.042 Uiso 1 1 calc R U . . .
H04H H 0.8883 0.2221 0.6514 0.042 Uiso 1 1 calc R U . . .
C45 C 0.9210(4) 0.3389(5) 0.6129(5) 0.031(2) Uani 1 1 d . . . . .
H04I H 0.9228 0.3525 0.5763 0.038 Uiso 1 1 calc R U . . .
H04J H 0.9543 0.3180 0.6312 0.038 Uiso 1 1 calc R U . . .
C46 C 0.9140(4) 0.3898(6) 0.6468(6) 0.040(3) Uani 1 1 d . . . . .
H04K H 0.9368 0.4228 0.6418 0.048 Uiso 1 1 calc R U . . .
H04L H 0.9246 0.3787 0.6863 0.048 Uiso 1 1 calc R U . . .
Mo25 Mo 0.31053(3) 0.28882(4) -0.01236(3) 0.02628(18) Uani 1 1 d . . . . .
Mo27 Mo 0.21443(3) 0.28924(3) 0.04768(3) 0.01559(15) Uani 1 1 d . . . . .
Mo26 Mo 0.23798(3) 0.42206(3) 0.00435(3) 0.02121(16) Uani 1 1 d . . . . .
Mo24 Mo 0.35945(3) 0.39481(3) 0.07443(3) 0.02069(16) Uani 1 1 d . . . . .
Mo21 Mo 0.31743(3) 0.41168(3) 0.20053(3) 0.01535(15) Uani 1 1 d . . . . .
Mo23 Mo 0.38662(3) 0.28633(3) 0.18602(3) 0.01333(14) Uani 1 1 d . . . . .
Mo22 Mo 0.28198(3) 0.27913(3) 0.24017(3) 0.01906(16) Uani 1 1 d . . . . .
Co21 Co 0.38803(6) 0.34114(8) 0.29640(6) 0.0244(4) Uani 1 1 d . . . . .
Co22 Co 0.29173(6) 0.17666(6) 0.14082(7) 0.0237(4) Uani 1 1 d . . . . .
Co23 Co 0.18368(5) 0.37074(6) 0.16006(6) 0.0148(3) Uani 1 1 d . . . . .
Co24 Co 0.19606(7) 0.32092(8) -0.07758(6) 0.0275(4) Uani 1 1 d . . . . .
O201 O 0.3395(3) 0.4748(3) 0.2375(3) 0.0316(17) Uani 1 1 d . . . . .
O202 O 0.2475(3) 0.4190(3) 0.1787(3) 0.0205(13) Uani 1 1 d . . . . .
O203 O 0.3152(3) 0.3622(3) 0.2671(3) 0.0242(15) Uani 1 1 d . . . . .
O204 O 0.3341(2) 0.4253(3) 0.1347(3) 0.0180(13) Uani 1 1 d . . . . .
O205 O 0.3909(2) 0.3680(3) 0.2255(3) 0.0165(12) Uani 1 1 d . . . . .
O206 O 0.3052(2) 0.3202(3) 0.1713(2) 0.0131(12) Uani 1 1 d . . . . .
O207 O 0.2826(3) 0.2562(4) 0.3054(3) 0.041(2) Uani 1 1 d . . . . .
O208 O 0.3653(2) 0.2701(3) 0.2566(3) 0.0208(14) Uani 1 1 d . . . . .
O209 O 0.2741(3) 0.2133(3) 0.2014(3) 0.0257(15) Uani 1 1 d . . . . .
O210 O 0.4522(2) 0.2684(3) 0.2131(3) 0.0222(14) Uani 1 1 d . . . . .
O211 O 0.2197(3) 0.3146(3) 0.2136(3) 0.0203(13) Uani 1 1 d . . . . .
O212 O 0.3569(2) 0.2193(3) 0.1577(3) 0.0188(13) Uani 1 1 d . . . . .
O213 O 0.3867(2) 0.3283(3) 0.1235(3) 0.0174(13) Uani 1 1 d . . . . .
O214 O 0.4156(3) 0.4347(3) 0.0843(3) 0.0320(17) Uani 1 1 d . . . . .
O215 O 0.3113(3) 0.4478(3) 0.0266(3) 0.0283(16) Uani 1 1 d . . . . .
O216 O 0.3659(3) 0.3474(4) 0.0129(3) 0.0320(17) Uani 1 1 d . . . . .
O217 O 0.2824(2) 0.3442(3) 0.0457(2) 0.0172(12) Uani 1 1 d . . . . .
O218 O 0.3412(3) 0.2324(3) 0.0301(3) 0.0313(17) Uani 1 1 d . . . . .
O219 O 0.3210(3) 0.2721(5) -0.0745(3) 0.046(2) Uani 1 1 d . . . . .
O220 O 0.2612(3) 0.3651(4) -0.0598(3) 0.0317(17) Uani 1 1 d D . . . .
H136 H 0.275(5) 0.382(6) -0.082(5) 0.048 Uiso 1 1 d D U . . .
O221 O 0.2372(3) 0.2646(3) -0.0248(3) 0.0263(15) Uani 1 1 d . . . . .
O222 O 0.2138(3) 0.4690(4) -0.0505(3) 0.0389(19) Uani 1 1 d . . . . .
O223 O 0.2184(3) 0.4538(3) 0.0570(3) 0.0238(14) Uani 1 1 d . . . . .
O224 O 0.1863(3) 0.3584(3) -0.0126(2) 0.0214(14) Uani 1 1 d . . . . .
O225 O 0.2029(2) 0.3338(3) 0.1008(2) 0.0153(12) Uani 1 1 d . . . . .
O226 O 0.1553(3) 0.2523(3) 0.0220(3) 0.0274(16) Uani 1 1 d . . . . .
O227 O 0.2562(3) 0.2350(3) 0.0878(3) 0.0216(14) Uani 1 1 d . . . . .
N051 N 0.4624(4) 0.3175(6) 0.3236(4) 0.0486(19) Uani 1 1 d . U . . .
HN51 H 0.4704 0.2915 0.2950 0.058 Uiso 1 1 calc R U . . .
N052 N 0.4109(4) 0.4159(6) 0.3342(5) 0.053(2) Uani 1 1 d . U . . .
HN52 H 0.3963 0.4483 0.3075 0.064 Uiso 1 1 calc R U . . .
N053 N 0.3815(5) 0.3132(6) 0.3670(4) 0.051(2) Uani 1 1 d . U . . .
HN53 H 0.3460 0.2950 0.3627 0.061 Uiso 1 1 calc R U . . .
C051 C 0.4942(6) 0.3722(7) 0.3269(6) 0.056(2) Uani 1 1 d . U . . .
H05A H 0.5306 0.3655 0.3508 0.067 Uiso 1 1 calc R U . . .
H05B H 0.4964 0.3832 0.2896 0.067 Uiso 1 1 calc R U . . .
C052 C 0.4692(6) 0.4203(7) 0.3498(6) 0.056(2) Uani 1 1 d . U . . .
H05C H 0.4792 0.4585 0.3366 0.068 Uiso 1 1 calc R U . . .
H05D H 0.4830 0.4198 0.3905 0.068 Uiso 1 1 calc R U . . .
C053 C 0.3873(6) 0.4207(8) 0.3782(6) 0.060(2) Uani 1 1 d . U . . .
H053 H 0.4062 0.4509 0.4048 0.072 Uiso 1 1 calc R U . . .
H53B H 0.3500 0.4334 0.3635 0.072 Uiso 1 1 calc R U . . .
C054 C 0.3894(6) 0.3669(8) 0.4047(6) 0.061(2) Uani 1 1 d . U . . .
H05E H 0.3619 0.3665 0.4245 0.074 Uiso 1 1 calc R U . . .
H05F H 0.4241 0.3634 0.4327 0.074 Uiso 1 1 calc R U . . .
C055 C 0.4243(6) 0.2697(8) 0.3887(5) 0.056(2) Uani 1 1 d . U . . .
H05G H 0.4121 0.2301 0.3738 0.067 Uiso 1 1 calc R U . . .
H05H H 0.4324 0.2678 0.4293 0.067 Uiso 1 1 calc R U . . .
C056 C 0.4738(6) 0.2856(8) 0.3732(6) 0.057(2) Uani 1 1 d . U . . .
H05I H 0.4971 0.3094 0.4031 0.069 Uiso 1 1 calc R U . . .
H05J H 0.4930 0.2491 0.3692 0.069 Uiso 1 1 calc R U . . .
N061 N 0.2279(4) 0.1303(4) 0.1230(5) 0.0416(17) Uani 1 1 d . U . . .
H061 H 0.1990 0.1551 0.1297 0.050 Uiso 1 1 calc R U . . .
N062 N 0.3101(4) 0.1356(4) 0.0827(5) 0.0394(17) Uani 1 1 d . U . . .
H062 H 0.3187 0.1650 0.0570 0.047 Uiso 1 1 calc R U . . .
N063 N 0.3245(4) 0.1131(4) 0.1889(5) 0.0444(17) Uani 1 1 d . U . . .
HN63 H 0.3518 0.1300 0.2213 0.053 Uiso 1 1 calc R U . . .
C061 C 0.2140(5) 0.1166(5) 0.0629(6) 0.0430(18) Uani 1 1 d . U . . .
H06A H 0.1994 0.1520 0.0410 0.052 Uiso 1 1 calc R U . . .
H06B H 0.1872 0.0849 0.0536 0.052 Uiso 1 1 calc R U . . .
C062 C 0.2644(5) 0.0971(5) 0.0505(6) 0.0441(19) Uani 1 1 d . U . . .
H06C H 0.2603 0.1007 0.0105 0.053 Uiso 1 1 calc R U . . .
H06D H 0.2717 0.0553 0.0612 0.053 Uiso 1 1 calc R U . . .
C063 C 0.3597(5) 0.1003(5) 0.1105(6) 0.0449(18) Uani 1 1 d . U . . .
H06E H 0.3662 0.0701 0.0849 0.054 Uiso 1 1 calc R U . . .
H06F H 0.3908 0.1267 0.1216 0.054 Uiso 1 1 calc R U . . .
C064 C 0.3503(5) 0.0713(5) 0.1605(6) 0.0483(19) Uani 1 1 d . U . . .
H06G H 0.3276 0.0361 0.1492 0.058 Uiso 1 1 calc R U . . .
H06H H 0.3844 0.0584 0.1858 0.058 Uiso 1 1 calc R U . . .
C065 C 0.2812(5) 0.0857(5) 0.2090(6) 0.0465(19) Uani 1 1 d . U . . .
H06I H 0.2931 0.0474 0.2270 0.056 Uiso 1 1 calc R U . . .
H06J H 0.2718 0.1119 0.2361 0.056 Uiso 1 1 calc R U . . .
C066 C 0.2347(5) 0.0770(5) 0.1601(6) 0.047(2) Uani 1 1 d . U . . .
H06K H 0.2025 0.0711 0.1722 0.056 Uiso 1 1 calc R U . . .
H06L H 0.2401 0.0414 0.1396 0.056 Uiso 1 1 calc R U . . .
N071 N 0.1586(4) 0.4099(4) 0.2152(4) 0.033(2) Uani 1 1 d . . . . .
HN71 H 0.1870 0.4089 0.2511 0.039 Uiso 1 1 calc R U . . .
N072 N 0.1410(3) 0.4265(4) 0.1082(4) 0.0230(17) Uani 1 1 d . . . . .
H072 H 0.1641 0.4472 0.0889 0.028 Uiso 1 1 calc R U . . .
N073 N 0.1217(3) 0.3225(4) 0.1458(4) 0.0241(18) Uani 1 1 d . . . . .
H073 H 0.1313 0.2820 0.1363 0.029 Uiso 1 1 calc R U . . .
C071 C 0.1480(4) 0.4721(5) 0.1973(6) 0.040(3) Uani 1 1 d . . . . .
H07A H 0.1817 0.4937 0.2024 0.048 Uiso 1 1 calc R U . . .
H07B H 0.1272 0.4920 0.2191 0.048 Uiso 1 1 calc R U . . .
C072 C 0.1174(4) 0.4709(5) 0.1372(5) 0.033(2) Uani 1 1 d . . . . .
H07C H 0.0800 0.4607 0.1333 0.039 Uiso 1 1 calc R U . . .
H07D H 0.1185 0.5102 0.1206 0.039 Uiso 1 1 calc R U . . .
C073 C 0.1006(4) 0.3913(5) 0.0668(5) 0.030(2) Uani 1 1 d . . . . .
H07E H 0.1173 0.3715 0.0410 0.036 Uiso 1 1 calc R U . . .
H07F H 0.0723 0.4175 0.0452 0.036 Uiso 1 1 calc R U . . .
C074 C 0.0774(4) 0.3457(5) 0.0970(5) 0.031(2) Uani 1 1 d . . . . .
H07G H 0.0619 0.3129 0.0718 0.037 Uiso 1 1 calc R U . . .
H07H H 0.0491 0.3637 0.1104 0.037 Uiso 1 1 calc R U . . .
C075 C 0.1066(4) 0.3186(5) 0.1978(4) 0.029(2) Uani 1 1 d . . . . .
H07I H 0.1307 0.2914 0.2238 0.034 Uiso 1 1 calc R U . . .
H07J H 0.0700 0.3035 0.1904 0.034 Uiso 1 1 calc R U . . .
C076 C 0.1104(4) 0.3794(6) 0.2222(5) 0.037(3) Uani 1 1 d . . . . .
H07K H 0.0784 0.4023 0.2035 0.045 Uiso 1 1 calc R U . . .
H07L H 0.1126 0.3768 0.2619 0.045 Uiso 1 1 calc R U . . .
N081 N 0.1335(4) 0.2736(5) -0.0903(4) 0.039(2) Uani 1 1 d . . . . .
H081 H 0.1341 0.2527 -0.0553 0.047 Uiso 1 1 calc R U . . .
N082 N 0.1523(4) 0.3767(6) -0.1271(4) 0.044(3) Uani 1 1 d . . . . .
HN82 H 0.1591 0.4162 -0.1090 0.053 Uiso 1 1 calc R U . . .
N083 N 0.2070(4) 0.2843(5) -0.1425(4) 0.041(2) Uani 1 1 d . . . . .
HN83 H 0.2457 0.2783 -0.1371 0.049 Uiso 1 1 calc R U . . .
C081 C 0.0884(6) 0.3138(9) -0.1042(9) 0.080(6) Uani 1 1 d . . . . .
H08A H 0.0567 0.2918 -0.1253 0.096 Uiso 1 1 calc R U . . .
H81B H 0.0818 0.3278 -0.0696 0.096 Uiso 1 1 calc R U . . .
C082 C 0.0952(6) 0.3627(10) -0.1351(8) 0.075(5) Uani 1 1 d . . . . .
H08B H 0.0776 0.3973 -0.1241 0.091 Uiso 1 1 calc R U . . .
H08C H 0.0780 0.3549 -0.1746 0.091 Uiso 1 1 calc R U . . .
C083 C 0.1691(9) 0.3802(9) -0.1789(6) 0.080(6) Uani 1 1 d . . . . .
H08D H 0.1394 0.3945 -0.2097 0.096 Uiso 1 1 calc R U . . .
H08E H 0.1989 0.4082 -0.1739 0.096 Uiso 1 1 calc R U . . .
C084 C 0.1852(9) 0.3219(8) -0.1914(6) 0.075(6) Uani 1 1 d . . . . .
H08F H 0.2122 0.3262 -0.2116 0.090 Uiso 1 1 calc R U . . .
H08G H 0.1543 0.3018 -0.2163 0.090 Uiso 1 1 calc R U . . .
C085 C 0.1806(7) 0.2270(8) -0.1480(6) 0.064(5) Uani 1 1 d . . . . .
H08H H 0.1727 0.2135 -0.1868 0.077 Uiso 1 1 calc R U . . .
H08I H 0.2047 0.1978 -0.1245 0.077 Uiso 1 1 calc R U . . .
C086 C 0.1338(8) 0.2297(9) -0.1327(8) 0.082(6) Uani 1 1 d . . . . .
H08J H 0.1270 0.1904 -0.1190 0.098 Uiso 1 1 calc R U . . .
H08K H 0.1043 0.2384 -0.1660 0.098 Uiso 1 1 calc R U . . .
S00N S 0.09523(12) 0.15819(13) 0.15304(14) 0.0401(7) Uani 1 1 d D . . . .
F2Q F 0.0938(4) 0.0982(5) 0.0653(4) 0.071(3) Uani 1 1 d D . . . .
F36 F 0.0209(3) 0.0948(5) 0.0865(5) 0.079(3) Uani 1 1 d D . . . .
F47 F 0.0407(5) 0.1732(6) 0.0506(5) 0.112(5) Uani 1 1 d D . . . .
O02R O 0.1370(3) 0.1941(4) 0.1434(4) 0.048(2) Uani 1 1 d D . . . .
O035 O 0.1136(4) 0.1055(4) 0.1832(4) 0.057(3) Uani 1 1 d D . . . .
O038 O 0.0556(4) 0.1916(5) 0.1697(6) 0.073(4) Uani 1 1 d D . . . .
C04M C 0.0618(5) 0.1320(8) 0.0850(6) 0.055(4) Uani 1 1 d D . . . .
S00O S 0.05520(11) 0.43961(13) 0.35879(13) 0.0378(6) Uani 1 1 d D . . . .
F02I F 0.0314(3) 0.4387(5) 0.4527(3) 0.070(3) Uani 1 1 d D . . . .
F02Y F 0.0864(3) 0.5056(4) 0.4474(4) 0.066(3) Uani 1 1 d D . . . .
F033 F 0.1130(3) 0.4160(5) 0.4588(4) 0.083(3) Uani 1 1 d D . . . .
O02Z O 0.1021(3) 0.4564(5) 0.3446(4) 0.049(2) Uani 1 1 d D . . . .
C04T C 0.0722(4) 0.4503(5) 0.4330(6) 0.058(4) Uani 1 1 d D . . . .
O031 O 0.0108(3) 0.4785(4) 0.3384(4) 0.048(2) Uani 1 1 d . . . . .
O03B O 0.0410(4) 0.3798(5) 0.3520(5) 0.063(3) Uani 1 1 d . . . . .
STF1 S 0.9174(6) 0.1559(6) 0.3829(7) 0.1143(17) Uani 0.580(9) 1 d D U P A 1
FTF1 F 0.9104(7) 0.0882(8) 0.4625(11) 0.1152(18) Uani 0.580(9) 1 d D U P A 1
FTF2 F 0.9674(7) 0.1579(8) 0.4856(10) 0.1157(18) Uani 0.580(9) 1 d D U P A 1
FTF3 F 0.9887(7) 0.0853(8) 0.4420(11) 0.1156(18) Uani 0.580(9) 1 d D U P A 1
OTF3 O 0.8997(9) 0.1100(10) 0.3412(11) 0.1144(18) Uani 0.580(9) 1 d D U P A 1
CTF1 C 0.9477(7) 0.1171(9) 0.4469(10) 0.1148(17) Uani 0.580(9) 1 d D U P A 1
STF2 S 0.9218(9) 0.1633(8) 0.4001(8) 0.1144(17) Uani 0.420(9) 1 d D U P A 2
FTF4 F 1.0044(8) 0.1450(11) 0.4781(14) 0.1154(18) Uani 0.420(9) 1 d D U P A 2
FTF5 F 0.9321(9) 0.1470(11) 0.5040(12) 0.1153(18) Uani 0.420(9) 1 d D U P A 2
FTF6 F 0.9655(9) 0.2271(9) 0.4900(13) 0.1157(18) Uani 0.420(9) 1 d D U P A 2
OTF6 O 0.9199(13) 0.1027(11) 0.3836(17) 0.1145(18) Uani 0.420(9) 1 d D U P A 2
CTF2 C 0.9575(9) 0.1728(10) 0.4712(11) 0.1150(17) Uani 0.420(9) 1 d D U P A 2
OTF4 O 0.9607(5) 0.1909(7) 0.3714(9) 0.1145(17) Uani 1 1 d . U . . .
OTF1 O 0.8759(5) 0.1929(6) 0.3979(9) 0.1139(17) Uani 1 1 d . U . . .
STFA S -0.0432(8) 0.4223(13) 0.1645(10) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
FTFB F -0.1005(11) 0.475(2) 0.0737(18) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
FTFC F -0.0196(11) 0.5040(15) 0.1093(15) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
FTFT F -0.0355(11) 0.4345(16) 0.0541(12) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
OTFB O -0.0020(17) 0.463(2) 0.196(2) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
OTFC O -0.0943(15) 0.441(3) 0.172(2) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
OTFA O -0.0290(19) 0.3621(15) 0.168(2) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
CTFA C -0.0516(13) 0.4520(16) 0.0959(12) 0.3615(5) Uani 0.597(17) 1 d D U P B 1
STF5 S -0.0934(9) 0.4369(17) 0.1236(14) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
FT52 F -0.0355(11) 0.4345(16) 0.0541(12) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
FT53 F -0.0196(11) 0.5040(15) 0.1093(15) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
FTFA F -0.0874(18) 0.512(2) 0.040(2) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
OT51 O -0.120(2) 0.485(3) 0.144(3) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
OT52 O -0.0432(8) 0.4223(13) 0.1645(10) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
OT53 O -0.128(2) 0.391(3) 0.098(3) 0.3615(5) Uani 0.403(17) 1 d D U P B 2
CTF5 C -0.0643(13) 0.4729(16) 0.0755(14) 0.3615(5) Uani 0.403(17) 1 d D U P B 2


_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 1.716(7) . ?
Mo1 O2 1.779(6) . ?
Mo1 O4 1.858(6) . ?
Mo1 O3 2.052(6) . ?
Mo1 O5 2.078(6) . ?
Mo1 O6 2.201(6) . ?
Mo1 Co1 3.0557(15) . ?
Mo2 O7 1.728(6) . ?
Mo2 O11 1.772(6) . ?
Mo2 O9 1.778(7) . ?
Mo2 O3 2.107(6) . ?
Mo2 O8 2.148(6) . ?
Mo2 O6 2.211(6) . ?
Mo3 O10 1.713(6) . ?
Mo3 O12 1.778(6) . ?
Mo3 O13 1.868(6) . ?
Mo3 O8 2.028(6) . ?
Mo3 O5 2.102(6) . ?
Mo3 O6 2.215(5) . ?
Mo3 Co1 3.0381(15) . ?
Mo4 O14 1.669(6) . ?
Mo4 O16 1.928(6) . ?
Mo4 O15 1.929(6) . ?
Mo4 O13 1.945(6) . ?
Mo4 O4 1.967(6) . ?
Mo4 O17 2.257(5) . ?
Mo5 O18 1.713(6) . ?
Mo5 O19 1.720(7) . ?
Mo5 O16 1.936(6) . ?
Mo5 O21 1.957(6) . ?
Mo5 O17 2.220(6) . ?
Mo5 O20 2.279(6) . ?
Mo5 Co4 3.0895(15) . ?
Mo6 O23 1.715(6) . ?
Mo6 O22 1.720(6) . ?
Mo6 O15 1.938(6) . ?
Mo6 O24 1.952(6) . ?
Mo6 O17 2.192(6) . ?
Mo6 O20 2.274(7) . ?
Mo6 Co4 3.0962(15) . ?
Mo7 O26 1.736(6) . ?
Mo7 O27 1.757(6) . ?
Mo7 O025 1.768(6) . ?
Mo7 O24 2.156(6) . ?
Mo7 O21 2.167(6) . ?
Mo7 O17 2.197(6) . ?
Co1 O8 1.910(6) . ?
Co1 O3 1.918(6) . ?
Co1 O5 1.922(6) . ?
Co1 N11 1.931(8) . ?
Co1 N13 1.935(8) . ?
Co1 N12 1.937(8) . ?
Co2 O9 1.903(7) . ?
Co2 O12 1.904(6) . ?
Co2 O27 1.916(6) . ?
Co2 N21 1.926(8) . ?
Co2 N22 1.928(9) . ?
Co2 N23 1.932(10) . ?
Co3 N32 1.918(8) . ?
Co3 O2 1.923(7) . ?
Co3 O025 1.924(6) . ?
Co3 O11 1.927(6) . ?
Co3 N31 1.932(8) . ?
Co3 N33 1.946(9) . ?
Co4 N41 1.920(8) . ?
Co4 O20 1.932(6) . ?
Co4 O21 1.933(6) . ?
Co4 N43 1.934(8) . ?
Co4 N42 1.938(8) . ?
Co4 O24 1.939(6) . ?
O20 H94 0.84(2) . ?
N11 C16 1.466(13) . ?
N11 C11 1.505(13) . ?
N11 HN11 1.0000 . ?
N12 C12 1.464(13) . ?
N12 C13 1.488(14) . ?
N12 HN12 1.0000 . ?
N13 C14 1.468(13) . ?
N13 C15 1.494(13) . ?
N13 HN13 1.0000 . ?
C11 C12 1.458(18) . ?
C11 H01A 0.9900 . ?
C11 H01B 0.9900 . ?
C12 H01C 0.9900 . ?
C12 H01D 0.9900 . ?
C13 C14 1.470(17) . ?
C13 H01E 0.9900 . ?
C13 H01F 0.9900 . ?
C14 H01G 0.9900 . ?
C14 H01H 0.9900 . ?
C15 C16 1.489(16) . ?
C15 H01I 0.9900 . ?
C15 H01J 0.9900 . ?
C16 H01K 0.9900 . ?
C16 H01L 0.9900 . ?
N21 C21 1.491(14) . ?
N21 C26 1.513(16) . ?
N21 HN21 1.0000 . ?
N22 C22 1.463(13) . ?
N22 C23 1.491(15) . ?
N22 H022 1.0000 . ?
N23 C25 1.487(14) . ?
N23 C24 1.493(14) . ?
N23 H023 1.0000 . ?
C21 C22 1.492(16) . ?
C21 H02A 0.9900 . ?
C21 H02B 0.9900 . ?
C22 H02C 0.9900 . ?
C22 H02D 0.9900 . ?
C23 C24 1.526(17) . ?
C23 H02E 0.9900 . ?
C23 H02F 0.9900 . ?
C24 H02G 0.9900 . ?
C24 H02H 0.9900 . ?
C25 C26 1.505(18) . ?
C25 H02I 0.9900 . ?
C25 H02J 0.9900 . ?
C26 H02K 0.9900 . ?
C26 H02L 0.9900 . ?
N31 C31 1.469(14) . ?
N31 C36 1.505(13) . ?
N31 H031 1.0000 . ?
N32 C32 1.478(12) . ?
N32 C33 1.511(13) . ?
N32 H032 1.0000 . ?
N33 C35 1.475(15) . ?
N33 C34 1.506(14) . ?
N33 HN33 1.0000 . ?
C31 C32 1.529(15) . ?
C31 H03A 0.9900 . ?
C31 H03B 0.9900 . ?
C32 H03C 0.9900 . ?
C32 H03D 0.9900 . ?
C33 C34 1.498(19) . ?
C33 H03E 0.9900 . ?
C33 H03F 0.9900 . ?
C34 H03G 0.9900 . ?
C34 H03H 0.9900 . ?
C35 C36 1.476(17) . ?
C35 H03I 0.9900 . ?
C35 H03J 0.9900 . ?
C36 H03K 0.9900 . ?
C36 H03L 0.9900 . ?
N41 C41 1.502(13) . ?
N41 C46 1.511(14) . ?
N41 HN41 1.0000 . ?
N42 C42 1.498(13) . ?
N42 C43 1.501(14) . ?
N42 HN42 1.0000 . ?
N43 C45 1.477(12) . ?
N43 C44 1.496(14) . ?
N43 H043 1.0000 . ?
C41 C42 1.490(17) . ?
C41 H04A 0.9900 . ?
C41 H04B 0.9900 . ?
C42 H04C 0.9900 . ?
C42 H04D 0.9900 . ?
C43 C44 1.502(16) . ?
C43 H04E 0.9900 . ?
C43 H04F 0.9900 . ?
C44 H04G 0.9900 . ?
C44 H04H 0.9900 . ?
C45 C46 1.481(18) . ?
C45 H04I 0.9900 . ?
C45 H04J 0.9900 . ?
C46 H04K 0.9900 . ?
C46 H04L 0.9900 . ?
Mo25 O219 1.712(8) . ?
Mo25 O218 1.718(8) . ?
Mo25 O216 1.945(8) . ?
Mo25 O221 1.947(7) . ?
Mo25 O217 2.211(6) . ?
Mo25 O220 2.291(8) . ?
Mo25 Co24 3.0900(19) . ?
Mo27 O226 1.728(6) . ?
Mo27 O227 1.769(7) . ?
Mo27 O225 1.773(6) . ?
Mo27 O221 2.154(7) . ?
Mo27 O224 2.166(7) . ?
Mo27 O217 2.195(6) . ?
Mo26 O223 1.714(7) . ?
Mo26 O222 1.721(8) . ?
Mo26 O215 1.944(7) . ?
Mo26 O224 1.949(7) . ?
Mo26 O217 2.213(6) . ?
Mo26 O220 2.288(7) . ?
Mo26 Co24 3.0795(18) . ?
Mo24 O214 1.693(7) . ?
Mo24 O215 1.912(7) . ?
Mo24 O216 1.936(7) . ?
Mo24 O204 1.953(7) . ?
Mo24 O213 1.957(6) . ?
Mo24 O217 2.267(6) . ?
Mo21 O201 1.719(7) . ?
Mo21 O202 1.776(7) . ?
Mo21 O204 1.863(6) . ?
Mo21 O203 2.036(7) . ?
Mo21 O205 2.107(6) . ?
Mo21 O206 2.196(6) . ?
Mo21 Co21 3.0580(17) . ?
Mo23 O210 1.718(6) . ?
Mo23 O212 1.767(6) . ?
Mo23 O213 1.844(6) . ?
Mo23 O208 2.047(6) . ?
Mo23 O205 2.093(6) . ?
Mo23 O206 2.211(6) . ?
Mo23 Co21 3.0442(17) . ?
Mo22 O207 1.724(7) . ?
Mo22 O209 1.766(7) . ?
Mo22 O211 1.782(6) . ?
Mo22 O203 2.108(7) . ?
Mo22 O208 2.127(6) . ?
Mo22 O206 2.207(6) . ?
Mo22 Co21 3.0940(19) . ?
Co21 O208 1.904(7) . ?
Co21 O203 1.913(7) . ?
Co21 O205 1.914(7) . ?
Co21 N053 1.945(11) . ?
Co21 N052 1.956(12) . ?
Co21 N051 1.959(10) . ?
Co22 O209 1.910(8) . ?
Co22 O212 1.912(6) . ?
Co22 N062 1.913(10) . ?
Co22 N063 1.926(10) . ?
Co22 N061 1.927(10) . ?
Co22 O227 1.928(7) . ?
Co23 O211 1.905(7) . ?
Co23 O225 1.906(6) . ?
Co23 N073 1.916(8) . ?
Co23 N071 1.920(9) . ?
Co23 N072 1.936(8) . ?
Co23 O202 1.950(7) . ?
Co24 N081 1.917(10) . ?
Co24 N082 1.919(11) . ?
Co24 O220 1.928(8) . ?
Co24 O224 1.930(6) . ?
Co24 N083 1.932(10) . ?
Co24 O221 1.943(8) . ?
O220 H136 0.84(2) . ?
N051 C056 1.404(18) . ?
N051 C051 1.49(2) . ?
N051 HN51 1.0000 . ?
N052 C053 1.421(18) . ?
N052 C052 1.480(18) . ?
N052 HN52 1.0000 . ?
N053 C055 1.484(15) . ?
N053 C054 1.525(19) . ?
N053 HN53 1.0000 . ?
C051 C052 1.473(18) . ?
C051 H05A 0.9900 . ?
C051 H05B 0.9900 . ?
C052 H05C 0.9900 . ?
C052 H05D 0.9900 . ?
C053 C054 1.39(2) . ?
C053 H053 0.9900 . ?
C053 H53B 0.9900 . ?
C054 H05E 0.9900 . ?
C054 H05F 0.9900 . ?
C055 C056 1.51(2) . ?
C055 H05G 0.9900 . ?
C055 H05H 0.9900 . ?
C056 H05I 0.9900 . ?
C056 H05J 0.9900 . ?
N061 C061 1.491(18) . ?
N061 C066 1.508(16) . ?
N061 H061 1.0000 . ?
N062 C062 1.524(14) . ?
N062 C063 1.526(15) . ?
N062 H062 1.0000 . ?
N063 C064 1.467(16) . ?
N063 C065 1.507(17) . ?
N063 HN63 1.0000 . ?
C061 C062 1.513(18) . ?
C061 H06A 0.9900 . ?
C061 H06B 0.9900 . ?
C062 H06C 0.9900 . ?
C062 H06D 0.9900 . ?
C063 C064 1.50(2) . ?
C063 H06E 0.9900 . ?
C063 H06F 0.9900 . ?
C064 H06G 0.9900 . ?
C064 H06H 0.9900 . ?
C065 C066 1.487(19) . ?
C065 H06I 0.9900 . ?
C065 H06J 0.9900 . ?
C066 H06K 0.9900 . ?
C066 H06L 0.9900 . ?
N071 C071 1.485(16) . ?
N071 C076 1.499(14) . ?
N071 HN71 1.0000 . ?
N072 C072 1.480(13) . ?
N072 C073 1.497(13) . ?
N072 H072 1.0000 . ?
N073 C075 1.477(12) . ?
N073 C074 1.532(13) . ?
N073 H073 1.0000 . ?
C071 C072 1.506(17) . ?
C071 H07A 0.9900 . ?
C071 H07B 0.9900 . ?
C072 H07C 0.9900 . ?
C072 H07D 0.9900 . ?
C073 C074 1.511(16) . ?
C073 H07E 0.9900 . ?
C073 H07F 0.9900 . ?
C074 H07G 0.9900 . ?
C074 H07H 0.9900 . ?
C075 C076 1.503(17) . ?
C075 H07I 0.9900 . ?
C075 H07J 0.9900 . ?
C076 H07K 0.9900 . ?
C076 H07L 0.9900 . ?
N081 C081 1.46(2) . ?
N081 C086 1.466(18) . ?
N081 H081 1.0000 . ?
N082 C082 1.496(19) . ?
N082 C083 1.497(18) . ?
N082 HN82 1.0000 . ?
N083 C085 1.461(19) . ?
N083 C084 1.479(18) . ?
N083 HN83 1.0000 . ?
C081 C082 1.40(3) . ?
C081 H08A 0.9900 . ?
C081 H81B 0.9900 . ?
C082 H08B 0.9900 . ?
C082 H08C 0.9900 . ?
C083 C084 1.45(2) . ?
C083 H08D 0.9900 . ?
C083 H08E 0.9900 . ?
C084 H08F 0.9900 . ?
C084 H08G 0.9900 . ?
C085 C086 1.40(2) . ?
C085 H08H 0.9900 . ?
C085 H08I 0.9900 . ?
C086 H08J 0.9900 . ?
C086 H08K 0.9900 . ?
S00N O035 1.427(10) . ?
S00N O02R 1.444(8) . ?
S00N O038 1.446(10) . ?
S00N C04M 1.798(15) . ?
F2Q C04M 1.337(18) . ?
F36 C04M 1.378(16) . ?
F47 C04M 1.289(18) . ?
S00O O03B 1.405(11) . ?
S00O O02Z 1.432(8) . ?
S00O O031 1.439(9) . ?
S00O C04T 1.817(15) . ?
F02I C04T 1.332(11) . ?
F02Y C04T 1.331(12) . ?
F033 C04T 1.338(12) . ?
STF1 OTF3 1.462(17) . ?
STF1 OTF4 1.48(2) . ?
STF1 OTF1 1.51(2) . ?
STF1 CTF1 1.81(2) . ?
FTF1 CTF1 1.333(15) . ?
FTF2 CTF1 1.341(15) . ?
FTF3 CTF1 1.333(15) . ?
STF2 OTF1 1.37(3) . ?
STF2 OTF6 1.435(18) . ?
STF2 OTF4 1.55(3) . ?
STF2 CTF2 1.79(2) . ?
FTF4 CTF2 1.355(16) . ?
FTF5 CTF2 1.338(16) . ?
FTF6 CTF2 1.317(16) . ?
STFA OTFA 1.41(2) . ?
STFA OTFB 1.47(2) . ?
STFA OTFC 1.47(2) . ?
STFA CTFA 1.81(2) . ?
FTFB CTFA 1.36(3) . ?
FTFC CTFA 1.43(2) . ?
FTFT CTFA 1.31(2) . ?
STF5 OT53 1.42(2) . ?
STF5 OT51 1.46(2) . ?
STF5 OT52 1.47(2) . ?
STF5 CTF5 1.80(2) . ?
FT52 CTF5 1.36(3) . ?
FT53 CTF5 1.43(2) . ?
FTFA CTF5 1.29(3) . ?

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 O2 104.5(3) . . ?
O1 Mo1 O4 103.1(3) . . ?
O2 Mo1 O4 100.6(3) . . ?
O1 Mo1 O3 95.4(3) . . ?
O2 Mo1 O3 90.7(3) . . ?
O4 Mo1 O3 155.0(2) . . ?
O1 Mo1 O5 94.5(3) . . ?
O2 Mo1 O5 157.2(3) . . ?
O4 Mo1 O5 87.0(2) . . ?
O3 Mo1 O5 74.7(2) . . ?
O1 Mo1 O6 164.5(3) . . ?
O2 Mo1 O6 86.5(3) . . ?
O4 Mo1 O6 85.2(2) . . ?
O3 Mo1 O6 73.2(2) . . ?
O5 Mo1 O6 72.6(2) . . ?
O1 Mo1 Co1 87.6(2) . . ?
O2 Mo1 Co1 128.8(2) . . ?
O4 Mo1 Co1 125.31(18) . . ?
O3 Mo1 Co1 38.10(16) . . ?
O5 Mo1 Co1 38.34(15) . . ?
O6 Mo1 Co1 76.93(15) . . ?
O7 Mo2 O11 105.5(3) . . ?
O7 Mo2 O9 104.3(3) . . ?
O11 Mo2 O9 103.4(3) . . ?
O7 Mo2 O3 95.0(3) . . ?
O11 Mo2 O3 88.0(3) . . ?
O9 Mo2 O3 153.7(2) . . ?
O7 Mo2 O8 92.0(3) . . ?
O11 Mo2 O8 155.2(2) . . ?
O9 Mo2 O8 88.7(2) . . ?
O3 Mo2 O8 72.7(2) . . ?
O7 Mo2 O6 161.5(3) . . ?
O11 Mo2 O6 87.6(2) . . ?
O9 Mo2 O6 84.8(2) . . ?
O3 Mo2 O6 72.0(2) . . ?
O8 Mo2 O6 71.8(2) . . ?
O10 Mo3 O12 104.8(3) . . ?
O10 Mo3 O13 102.1(3) . . ?
O12 Mo3 O13 100.9(3) . . ?
O10 Mo3 O8 97.2(3) . . ?
O12 Mo3 O8 90.3(3) . . ?
O13 Mo3 O8 154.3(2) . . ?
O10 Mo3 O5 96.1(3) . . ?
O12 Mo3 O5 156.0(2) . . ?
O13 Mo3 O5 85.9(2) . . ?
O8 Mo3 O5 75.1(2) . . ?
O10 Mo3 O6 166.4(3) . . ?
O12 Mo3 O6 85.9(2) . . ?
O13 Mo3 O6 83.7(2) . . ?
O8 Mo3 O6 74.0(2) . . ?
O5 Mo3 O6 71.9(2) . . ?
O10 Mo3 Co1 89.5(2) . . ?
O12 Mo3 Co1 128.3(2) . . ?
O13 Mo3 Co1 124.66(17) . . ?
O8 Mo3 Co1 38.12(16) . . ?
O5 Mo3 Co1 38.79(15) . . ?
O6 Mo3 Co1 77.14(15) . . ?
O14 Mo4 O16 98.0(3) . . ?
O14 Mo4 O15 97.4(3) . . ?
O16 Mo4 O15 90.4(3) . . ?
O14 Mo4 O13 100.8(3) . . ?
O16 Mo4 O13 90.3(3) . . ?
O15 Mo4 O13 161.5(2) . . ?
O14 Mo4 O4 99.6(3) . . ?
O16 Mo4 O4 162.4(3) . . ?
O15 Mo4 O4 87.8(2) . . ?
O13 Mo4 O4 86.0(2) . . ?
O14 Mo4 O17 168.5(3) . . ?
O16 Mo4 O17 74.8(2) . . ?
O15 Mo4 O17 74.0(2) . . ?
O13 Mo4 O17 88.4(2) . . ?
O4 Mo4 O17 87.9(2) . . ?
O18 Mo5 O19 103.9(3) . . ?
O18 Mo5 O16 97.5(3) . . ?
O19 Mo5 O16 99.8(3) . . ?
O18 Mo5 O21 98.4(3) . . ?
O19 Mo5 O21 101.1(3) . . ?
O16 Mo5 O21 149.9(2) . . ?
O18 Mo5 O17 102.2(2) . . ?
O19 Mo5 O17 153.9(3) . . ?
O16 Mo5 O17 75.5(2) . . ?
O21 Mo5 O17 76.2(2) . . ?
O18 Mo5 O20 170.8(3) . . ?
O19 Mo5 O20 83.5(3) . . ?
O16 Mo5 O20 86.5(3) . . ?
O21 Mo5 O20 74.6(2) . . ?
O17 Mo5 O20 70.7(2) . . ?
O18 Mo5 Co4 135.3(2) . . ?
O19 Mo5 Co4 86.1(2) . . ?
O16 Mo5 Co4 124.09(19) . . ?
O21 Mo5 Co4 37.15(18) . . ?
O17 Mo5 Co4 76.19(14) . . ?
O20 Mo5 Co4 38.60(16) . . ?
O23 Mo6 O22 103.8(3) . . ?
O23 Mo6 O15 97.4(3) . . ?
O22 Mo6 O15 99.6(3) . . ?
O23 Mo6 O24 98.7(3) . . ?
O22 Mo6 O24 101.4(3) . . ?
O15 Mo6 O24 149.6(2) . . ?
O23 Mo6 O17 102.3(2) . . ?
O22 Mo6 O17 153.9(3) . . ?
O15 Mo6 O17 75.3(2) . . ?
O24 Mo6 O17 76.1(2) . . ?
O23 Mo6 O20 171.4(3) . . ?
O22 Mo6 O20 82.9(3) . . ?
O15 Mo6 O20 86.6(2) . . ?
O24 Mo6 O20 74.5(2) . . ?
O17 Mo6 O20 71.3(2) . . ?
O23 Mo6 Co4 135.5(2) . . ?
O22 Mo6 Co4 86.1(2) . . ?
O15 Mo6 Co4 124.03(18) . . ?
O24 Mo6 Co4 37.12(17) . . ?
O17 Mo6 Co4 76.39(15) . . ?
O20 Mo6 Co4 38.47(16) . . ?
O26 Mo7 O27 103.6(3) . . ?
O26 Mo7 O025 103.4(3) . . ?
O27 Mo7 O025 100.3(3) . . ?
O26 Mo7 O24 91.2(3) . . ?
O27 Mo7 O24 158.1(2) . . ?
O025 Mo7 O24 91.6(2) . . ?
O26 Mo7 O21 89.4(3) . . ?
O27 Mo7 O21 90.4(2) . . ?
O025 Mo7 O21 160.7(2) . . ?
O24 Mo7 O21 73.5(2) . . ?
O26 Mo7 O17 158.1(3) . . ?
O27 Mo7 O17 89.2(2) . . ?
O025 Mo7 O17 91.4(2) . . ?
O24 Mo7 O17 72.1(2) . . ?
O21 Mo7 O17 72.6(2) . . ?
O8 Co1 O3 82.5(3) . . ?
O8 Co1 O5 82.2(2) . . ?
O3 Co1 O5 81.5(2) . . ?
O8 Co1 N11 96.0(3) . . ?
O3 Co1 N11 176.8(3) . . ?
O5 Co1 N11 95.5(3) . . ?
O8 Co1 N13 94.7(3) . . ?
O3 Co1 N13 96.7(3) . . ?
O5 Co1 N13 176.5(3) . . ?
N11 Co1 N13 86.3(3) . . ?
O8 Co1 N12 177.7(3) . . ?
O3 Co1 N12 95.3(3) . . ?
O5 Co1 N12 96.8(3) . . ?
N11 Co1 N12 86.2(3) . . ?
N13 Co1 N12 86.3(4) . . ?
O8 Co1 Mo3 40.95(17) . . ?
O3 Co1 Mo3 89.46(18) . . ?
O5 Co1 Mo3 43.25(17) . . ?
N11 Co1 Mo3 87.5(2) . . ?
N13 Co1 Mo3 134.0(3) . . ?
N12 Co1 Mo3 138.6(3) . . ?
O8 Co1 Mo1 89.64(18) . . ?
O3 Co1 Mo1 41.31(18) . . ?
O5 Co1 Mo1 42.12(17) . . ?
N11 Co1 Mo1 136.0(2) . . ?
N13 Co1 Mo1 136.8(2) . . ?
N12 Co1 Mo1 88.2(3) . . ?
Mo3 Co1 Mo1 68.84(3) . . ?
O9 Co2 O12 89.5(3) . . ?
O9 Co2 O27 93.0(3) . . ?
O12 Co2 O27 92.1(3) . . ?
O9 Co2 N21 88.6(4) . . ?
O12 Co2 N21 91.8(3) . . ?
O27 Co2 N21 175.8(3) . . ?
O9 Co2 N22 91.2(4) . . ?
O12 Co2 N22 178.8(3) . . ?
O27 Co2 N22 88.9(3) . . ?
N21 Co2 N22 87.2(4) . . ?
O9 Co2 N23 175.7(3) . . ?
O12 Co2 N23 92.3(3) . . ?
O27 Co2 N23 90.9(3) . . ?
N21 Co2 N23 87.3(4) . . ?
N22 Co2 N23 86.9(4) . . ?
N32 Co3 O2 177.2(3) . . ?
N32 Co3 O025 89.9(3) . . ?
O2 Co3 O025 92.9(3) . . ?
N32 Co3 O11 90.9(3) . . ?
O2 Co3 O11 89.6(3) . . ?
O025 Co3 O11 93.8(3) . . ?
N32 Co3 N31 86.1(4) . . ?
O2 Co3 N31 93.2(3) . . ?
O025 Co3 N31 89.2(3) . . ?
O11 Co3 N31 175.8(3) . . ?
N32 Co3 N33 87.3(4) . . ?
O2 Co3 N33 89.9(3) . . ?
O025 Co3 N33 175.2(3) . . ?
O11 Co3 N33 90.2(3) . . ?
N31 Co3 N33 86.7(4) . . ?
N41 Co4 O20 97.4(3) . . ?
N41 Co4 O21 176.7(3) . . ?
O20 Co4 O21 83.7(3) . . ?
N41 Co4 N43 86.8(3) . . ?
O20 Co4 N43 175.2(3) . . ?
O21 Co4 N43 92.0(3) . . ?
N41 Co4 N42 87.1(3) . . ?
O20 Co4 N42 95.7(3) . . ?
O21 Co4 N42 95.9(3) . . ?
N43 Co4 N42 86.9(4) . . ?
N41 Co4 O24 93.2(3) . . ?
O20 Co4 O24 83.2(3) . . ?
O21 Co4 O24 83.8(2) . . ?
N43 Co4 O24 94.2(3) . . ?
N42 Co4 O24 178.9(3) . . ?
N41 Co4 Mo5 144.1(3) . . ?
O20 Co4 Mo5 47.38(19) . . ?
O21 Co4 Mo5 37.69(18) . . ?
N43 Co4 Mo5 128.8(2) . . ?
N42 Co4 Mo5 89.5(3) . . ?
O24 Co4 Mo5 89.60(17) . . ?
N41 Co4 Mo6 88.8(3) . . ?
O20 Co4 Mo6 47.1(2) . . ?
O21 Co4 Mo6 89.73(18) . . ?
N43 Co4 Mo6 131.0(2) . . ?
N42 Co4 Mo6 141.5(3) . . ?
O24 Co4 Mo6 37.43(17) . . ?
Mo5 Co4 Mo6 72.21(3) . . ?
Mo1 O2 Co3 141.6(4) . . ?
Co1 O3 Mo1 100.6(3) . . ?
Co1 O3 Mo2 101.2(3) . . ?
Mo1 O3 Mo2 109.9(3) . . ?
Mo1 O4 Mo4 147.0(3) . . ?
Co1 O5 Mo1 99.5(2) . . ?
Co1 O5 Mo3 98.0(2) . . ?
Mo1 O5 Mo3 111.0(3) . . ?
Mo1 O6 Mo2 101.0(2) . . ?
Mo1 O6 Mo3 102.5(2) . . ?
Mo2 O6 Mo3 100.9(2) . . ?
Co1 O8 Mo3 100.9(3) . . ?
Co1 O8 Mo2 100.0(3) . . ?
Mo3 O8 Mo2 109.6(3) . . ?
Mo2 O9 Co2 144.0(4) . . ?
Mo2 O11 Co3 141.3(3) . . ?
Mo3 O12 Co2 142.4(3) . . ?
Mo3 O13 Mo4 149.2(3) . . ?
Mo4 O15 Mo6 115.0(3) . . ?
Mo4 O16 Mo5 114.7(3) . . ?
Mo6 O17 Mo7 98.0(2) . . ?
Mo6 O17 Mo5 111.4(2) . . ?
Mo7 O17 Mo5 97.5(2) . . ?
Mo6 O17 Mo4 94.3(2) . . ?
Mo7 O17 Mo4 159.5(3) . . ?
Mo5 O17 Mo4 93.3(2) . . ?
Co4 O20 Mo6 94.5(3) . . ?
Co4 O20 Mo5 94.0(3) . . ?
Mo6 O20 Mo5 106.4(2) . . ?
Co4 O20 H94 117(8) . . ?
Mo6 O20 H94 113(8) . . ?
Mo5 O20 H94 126(8) . . ?
Co4 O21 Mo5 105.2(3) . . ?
Co4 O21 Mo7 99.8(2) . . ?
Mo5 O21 Mo7 107.2(3) . . ?
Co4 O24 Mo6 105.4(3) . . ?
Co4 O24 Mo7 100.0(2) . . ?
Mo6 O24 Mo7 107.4(3) . . ?
Mo7 O025 Co3 171.7(4) . . ?
Mo7 O27 Co2 166.1(4) . . ?
C16 N11 C11 112.8(9) . . ?
C16 N11 Co1 107.6(6) . . ?
C11 N11 Co1 110.7(6) . . ?
C16 N11 HN11 108.5 . . ?
C11 N11 HN11 108.5 . . ?
Co1 N11 HN11 108.5 . . ?
C12 N12 C13 111.6(10) . . ?
C12 N12 Co1 107.5(6) . . ?
C13 N12 Co1 110.7(7) . . ?
C12 N12 HN12 109.0 . . ?
C13 N12 HN12 109.0 . . ?
Co1 N12 HN12 109.0 . . ?
C14 N13 C15 112.9(9) . . ?
C14 N13 Co1 107.8(6) . . ?
C15 N13 Co1 111.2(6) . . ?
C14 N13 HN13 108.3 . . ?
C15 N13 HN13 108.3 . . ?
Co1 N13 HN13 108.3 . . ?
C12 C11 N11 110.6(9) . . ?
C12 C11 H01A 109.5 . . ?
N11 C11 H01A 109.5 . . ?
C12 C11 H01B 109.5 . . ?
N11 C11 H01B 109.5 . . ?
H01A C11 H01B 108.1 . . ?
C11 C12 N12 110.9(9) . . ?
C11 C12 H01C 109.5 . . ?
N12 C12 H01C 109.5 . . ?
C11 C12 H01D 109.5 . . ?
N12 C12 H01D 109.5 . . ?
H01C C12 H01D 108.1 . . ?
C14 C13 N12 111.3(9) . . ?
C14 C13 H01E 109.4 . . ?
N12 C13 H01E 109.4 . . ?
C14 C13 H01F 109.4 . . ?
N12 C13 H01F 109.4 . . ?
H01E C13 H01F 108.0 . . ?
N13 C14 C13 110.4(9) . . ?
N13 C14 H01G 109.6 . . ?
C13 C14 H01G 109.6 . . ?
N13 C14 H01H 109.6 . . ?
C13 C14 H01H 109.6 . . ?
H01G C14 H01H 108.1 . . ?
C16 C15 N13 110.4(9) . . ?
C16 C15 H01I 109.6 . . ?
N13 C15 H01I 109.6 . . ?
C16 C15 H01J 109.6 . . ?
N13 C15 H01J 109.6 . . ?
H01I C15 H01J 108.1 . . ?
N11 C16 C15 110.6(9) . . ?
N11 C16 H01K 109.5 . . ?
C15 C16 H01K 109.5 . . ?
N11 C16 H01L 109.5 . . ?
C15 C16 H01L 109.5 . . ?
H01K C16 H01L 108.1 . . ?
C21 N21 C26 112.5(9) . . ?
C21 N21 Co2 110.1(7) . . ?
C26 N21 Co2 105.4(7) . . ?
C21 N21 HN21 109.6 . . ?
C26 N21 HN21 109.6 . . ?
Co2 N21 HN21 109.6 . . ?
C22 N22 C23 112.5(9) . . ?
C22 N22 Co2 107.0(6) . . ?
C23 N22 Co2 110.7(7) . . ?
C22 N22 H022 108.9 . . ?
C23 N22 H022 108.9 . . ?
Co2 N22 H022 108.9 . . ?
C25 N23 C24 113.2(9) . . ?
C25 N23 Co2 111.7(8) . . ?
C24 N23 Co2 107.9(7) . . ?
C25 N23 H023 107.9 . . ?
C24 N23 H023 107.9 . . ?
Co2 N23 H023 107.9 . . ?
N21 C21 C22 110.3(8) . . ?
N21 C21 H02A 109.6 . . ?
C22 C21 H02A 109.6 . . ?
N21 C21 H02B 109.6 . . ?
C22 C21 H02B 109.6 . . ?
H02A C21 H02B 108.1 . . ?
N22 C22 C21 109.3(10) . . ?
N22 C22 H02C 109.8 . . ?
C21 C22 H02C 109.8 . . ?
N22 C22 H02D 109.8 . . ?
C21 C22 H02D 109.8 . . ?
H02C C22 H02D 108.3 . . ?
N22 C23 C24 111.2(9) . . ?
N22 C23 H02E 109.4 . . ?
C24 C23 H02E 109.4 . . ?
N22 C23 H02F 109.4 . . ?
C24 C23 H02F 109.4 . . ?
H02E C23 H02F 108.0 . . ?
N23 C24 C23 106.7(10) . . ?
N23 C24 H02G 110.4 . . ?
C23 C24 H02G 110.4 . . ?
N23 C24 H02H 110.4 . . ?
C23 C24 H02H 110.4 . . ?
H02G C24 H02H 108.6 . . ?
N23 C25 C26 108.9(10) . . ?
N23 C25 H02I 109.9 . . ?
C26 C25 H02I 109.9 . . ?
N23 C25 H02J 109.9 . . ?
C26 C25 H02J 109.9 . . ?
H02I C25 H02J 108.3 . . ?
C25 C26 N21 109.6(9) . . ?
C25 C26 H02K 109.8 . . ?
N21 C26 H02K 109.8 . . ?
C25 C26 H02L 109.8 . . ?
N21 C26 H02L 109.8 . . ?
H02K C26 H02L 108.2 . . ?
C31 N31 C36 114.7(8) . . ?
C31 N31 Co3 107.8(6) . . ?
C36 N31 Co3 110.3(6) . . ?
C31 N31 H031 107.9 . . ?
C36 N31 H031 107.9 . . ?
Co3 N31 H031 107.9 . . ?
C32 N32 C33 113.7(8) . . ?
C32 N32 Co3 111.9(7) . . ?
C33 N32 Co3 106.0(7) . . ?
C32 N32 H032 108.4 . . ?
C33 N32 H032 108.4 . . ?
Co3 N32 H032 108.4 . . ?
C35 N33 C34 112.5(9) . . ?
C35 N33 Co3 105.2(6) . . ?
C34 N33 Co3 109.6(8) . . ?
C35 N33 HN33 109.8 . . ?
C34 N33 HN33 109.8 . . ?
Co3 N33 HN33 109.8 . . ?
N31 C31 C32 107.3(9) . . ?
N31 C31 H03A 110.3 . . ?
C32 C31 H03A 110.3 . . ?
N31 C31 H03B 110.3 . . ?
C32 C31 H03B 110.3 . . ?
H03A C31 H03B 108.5 . . ?
N32 C32 C31 109.8(8) . . ?
N32 C32 H03C 109.7 . . ?
C31 C32 H03C 109.7 . . ?
N32 C32 H03D 109.7 . . ?
C31 C32 H03D 109.7 . . ?
H03C C32 H03D 108.2 . . ?
C34 C33 N32 106.9(8) . . ?
C34 C33 H03E 110.3 . . ?
N32 C33 H03E 110.3 . . ?
C34 C33 H03F 110.3 . . ?
N32 C33 H03F 110.3 . . ?
H03E C33 H03F 108.6 . . ?
C33 C34 N33 109.2(8) . . ?
C33 C34 H03G 109.8 . . ?
N33 C34 H03G 109.8 . . ?
C33 C34 H03H 109.8 . . ?
N33 C34 H03H 109.8 . . ?
H03G C34 H03H 108.3 . . ?
N33 C35 C36 109.8(10) . . ?
N33 C35 H03I 109.7 . . ?
C36 C35 H03I 109.7 . . ?
N33 C35 H03J 109.7 . . ?
C36 C35 H03J 109.7 . . ?
H03I C35 H03J 108.2 . . ?
C35 C36 N31 109.4(9) . . ?
C35 C36 H03K 109.8 . . ?
N31 C36 H03K 109.8 . . ?
C35 C36 H03L 109.8 . . ?
N31 C36 H03L 109.8 . . ?
H03K C36 H03L 108.3 . . ?
C41 N41 C46 112.9(9) . . ?
C41 N41 Co4 106.7(6) . . ?
C46 N41 Co4 110.1(7) . . ?
C41 N41 HN41 109.0 . . ?
C46 N41 HN41 109.0 . . ?
Co4 N41 HN41 109.0 . . ?
C42 N42 C43 114.2(9) . . ?
C42 N42 Co4 110.7(6) . . ?
C43 N42 Co4 106.0(7) . . ?
C42 N42 HN42 108.6 . . ?
C43 N42 HN42 108.6 . . ?
Co4 N42 HN42 108.6 . . ?
C45 N43 C44 114.9(8) . . ?
C45 N43 Co4 106.2(6) . . ?
C44 N43 Co4 110.2(6) . . ?
C45 N43 H043 108.5 . . ?
C44 N43 H043 108.5 . . ?
Co4 N43 H043 108.5 . . ?
C42 C41 N41 109.0(9) . . ?
C42 C41 H04A 109.9 . . ?
N41 C41 H04A 109.9 . . ?
C42 C41 H04B 109.9 . . ?
N41 C41 H04B 109.9 . . ?
H04A C41 H04B 108.3 . . ?
C41 C42 N42 109.8(9) . . ?
C41 C42 H04C 109.7 . . ?
N42 C42 H04C 109.7 . . ?
C41 C42 H04D 109.7 . . ?
N42 C42 H04D 109.7 . . ?
H04C C42 H04D 108.2 . . ?
N42 C43 C44 107.0(9) . . ?
N42 C43 H04E 110.3 . . ?
C44 C43 H04E 110.3 . . ?
N42 C43 H04F 110.3 . . ?
C44 C43 H04F 110.3 . . ?
H04E C43 H04F 108.6 . . ?
N43 C44 C43 110.3(8) . . ?
N43 C44 H04G 109.6 . . ?
C43 C44 H04G 109.6 . . ?
N43 C44 H04H 109.6 . . ?
C43 C44 H04H 109.6 . . ?
H04G C44 H04H 108.1 . . ?
N43 C45 C46 108.2(9) . . ?
N43 C45 H04I 110.1 . . ?
C46 C45 H04I 110.1 . . ?
N43 C45 H04J 110.1 . . ?
C46 C45 H04J 110.1 . . ?
H04I C45 H04J 108.4 . . ?
C45 C46 N41 109.7(9) . . ?
C45 C46 H04K 109.7 . . ?
N41 C46 H04K 109.7 . . ?
C45 C46 H04L 109.7 . . ?
N41 C46 H04L 109.7 . . ?
H04K C46 H04L 108.2 . . ?
O219 Mo25 O218 103.8(4) . . ?
O219 Mo25 O216 98.8(4) . . ?
O218 Mo25 O216 97.3(3) . . ?
O219 Mo25 O221 101.5(4) . . ?
O218 Mo25 O221 99.3(3) . . ?
O216 Mo25 O221 149.9(3) . . ?
O219 Mo25 O217 154.8(4) . . ?
O218 Mo25 O217 101.3(3) . . ?
O216 Mo25 O217 75.8(3) . . ?
O221 Mo25 O217 76.4(2) . . ?
O219 Mo25 O220 84.4(4) . . ?
O218 Mo25 O220 170.9(3) . . ?
O216 Mo25 O220 85.3(3) . . ?
O221 Mo25 O220 74.8(3) . . ?
O217 Mo25 O220 70.8(2) . . ?
O219 Mo25 Co24 87.0(3) . . ?
O218 Mo25 Co24 136.5(3) . . ?
O216 Mo25 Co24 122.9(2) . . ?
O221 Mo25 Co24 37.4(2) . . ?
O217 Mo25 Co24 76.16(16) . . ?
O220 Mo25 Co24 38.5(2) . . ?
O226 Mo27 O227 103.2(3) . . ?
O226 Mo27 O225 103.4(3) . . ?
O227 Mo27 O225 100.1(3) . . ?
O226 Mo27 O221 89.6(3) . . ?
O227 Mo27 O221 91.6(3) . . ?
O225 Mo27 O221 159.8(3) . . ?
O226 Mo27 O224 89.6(3) . . ?
O227 Mo27 O224 160.3(3) . . ?
O225 Mo27 O224 91.2(3) . . ?
O221 Mo27 O224 73.4(3) . . ?
O226 Mo27 O217 157.4(3) . . ?
O227 Mo27 O217 91.6(3) . . ?
O225 Mo27 O217 90.4(3) . . ?
O221 Mo27 O217 72.8(2) . . ?
O224 Mo27 O217 72.1(2) . . ?
O223 Mo26 O222 103.9(4) . . ?
O223 Mo26 O215 98.1(3) . . ?
O222 Mo26 O215 99.2(3) . . ?
O223 Mo26 O224 97.9(3) . . ?
O222 Mo26 O224 101.8(3) . . ?
O215 Mo26 O224 149.6(3) . . ?
O223 Mo26 O217 101.8(3) . . ?
O222 Mo26 O217 154.3(3) . . ?
O215 Mo26 O217 75.7(3) . . ?
O224 Mo26 O217 75.9(2) . . ?
O223 Mo26 O220 170.4(3) . . ?
O222 Mo26 O220 83.7(4) . . ?
O215 Mo26 O220 86.2(3) . . ?
O224 Mo26 O220 74.7(3) . . ?
O217 Mo26 O220 70.8(2) . . ?
O223 Mo26 Co24 134.8(2) . . ?
O222 Mo26 Co24 86.5(3) . . ?
O215 Mo26 Co24 123.9(2) . . ?
O224 Mo26 Co24 37.24(19) . . ?
O217 Mo26 Co24 76.37(16) . . ?
O220 Mo26 Co24 38.7(2) . . ?
O214 Mo24 O215 98.9(3) . . ?
O214 Mo24 O216 98.3(3) . . ?
O215 Mo24 O216 92.0(3) . . ?
O214 Mo24 O204 99.9(3) . . ?
O215 Mo24 O204 87.6(3) . . ?
O216 Mo24 O204 161.7(3) . . ?
O214 Mo24 O213 99.7(3) . . ?
O215 Mo24 O213 161.0(3) . . ?
O216 Mo24 O213 88.9(3) . . ?
O204 Mo24 O213 85.7(3) . . ?
O214 Mo24 O217 170.2(3) . . ?
O215 Mo24 O217 75.0(3) . . ?
O216 Mo24 O217 74.6(3) . . ?
O204 Mo24 O217 87.6(2) . . ?
O213 Mo24 O217 87.0(2) . . ?
O201 Mo21 O202 104.7(3) . . ?
O201 Mo21 O204 102.6(3) . . ?
O202 Mo21 O204 101.1(3) . . ?
O201 Mo21 O203 95.5(3) . . ?
O202 Mo21 O203 92.2(3) . . ?
O204 Mo21 O203 153.9(3) . . ?
O201 Mo21 O205 95.0(3) . . ?
O202 Mo21 O205 157.3(3) . . ?
O204 Mo21 O205 85.2(3) . . ?
O203 Mo21 O205 74.4(3) . . ?
O201 Mo21 O206 164.9(3) . . ?
O202 Mo21 O206 86.7(3) . . ?
O204 Mo21 O206 84.6(2) . . ?
O203 Mo21 O206 73.8(2) . . ?
O205 Mo21 O206 72.1(2) . . ?
O201 Mo21 Co21 88.2(2) . . ?
O202 Mo21 Co21 129.9(2) . . ?
O204 Mo21 Co21 123.4(2) . . ?
O203 Mo21 Co21 37.82(18) . . ?
O205 Mo21 Co21 38.21(18) . . ?
O206 Mo21 Co21 76.78(15) . . ?
O210 Mo23 O212 103.9(3) . . ?
O210 Mo23 O213 102.7(3) . . ?
O212 Mo23 O213 101.8(3) . . ?
O210 Mo23 O208 95.9(3) . . ?
O212 Mo23 O208 89.9(3) . . ?
O213 Mo23 O208 154.8(3) . . ?
O210 Mo23 O205 96.1(3) . . ?
O212 Mo23 O205 156.0(3) . . ?
O213 Mo23 O205 86.4(3) . . ?
O208 Mo23 O205 74.7(3) . . ?
O210 Mo23 O206 165.7(3) . . ?
O212 Mo23 O206 86.1(2) . . ?
O213 Mo23 O206 84.9(2) . . ?
O208 Mo23 O206 73.6(2) . . ?
O205 Mo23 O206 72.0(2) . . ?
O210 Mo23 Co21 88.9(2) . . ?
O212 Mo23 Co21 127.7(2) . . ?
O213 Mo23 Co21 124.8(2) . . ?
O208 Mo23 Co21 37.9(2) . . ?
O205 Mo23 Co21 38.43(18) . . ?
O206 Mo23 Co21 76.89(15) . . ?
O207 Mo22 O209 104.1(4) . . ?
O207 Mo22 O211 104.8(3) . . ?
O209 Mo22 O211 102.7(3) . . ?
O207 Mo22 O203 94.1(4) . . ?
O209 Mo22 O203 155.3(3) . . ?
O211 Mo22 O203 88.4(3) . . ?
O207 Mo22 O208 93.1(3) . . ?
O209 Mo22 O208 88.9(3) . . ?
O211 Mo22 O208 155.3(3) . . ?
O203 Mo22 O208 73.2(3) . . ?
O207 Mo22 O206 162.1(4) . . ?
O209 Mo22 O206 86.3(3) . . ?
O211 Mo22 O206 86.7(3) . . ?
O203 Mo22 O206 72.2(2) . . ?
O208 Mo22 O206 72.2(2) . . ?
O207 Mo22 Co21 86.3(3) . . ?
O209 Mo22 Co21 126.1(2) . . ?
O211 Mo22 Co21 125.8(2) . . ?
O203 Mo22 Co21 37.45(18) . . ?
O208 Mo22 Co21 37.30(19) . . ?
O206 Mo22 Co21 75.84(16) . . ?
O208 Co21 O203 82.8(3) . . ?
O208 Co21 O205 82.2(3) . . ?
O203 Co21 O205 81.8(3) . . ?
O208 Co21 N053 96.5(4) . . ?
O203 Co21 N053 95.7(4) . . ?
O205 Co21 N053 177.3(4) . . ?
O208 Co21 N052 177.5(4) . . ?
O203 Co21 N052 96.3(4) . . ?
O205 Co21 N052 95.4(4) . . ?
N053 Co21 N052 86.0(6) . . ?
O208 Co21 N051 95.1(4) . . ?
O203 Co21 N051 177.5(4) . . ?
O205 Co21 N051 96.7(4) . . ?
N053 Co21 N051 85.8(5) . . ?
N052 Co21 N051 85.8(5) . . ?
O208 Co21 Mo23 41.37(19) . . ?
O203 Co21 Mo23 89.72(19) . . ?
O205 Co21 Mo23 42.80(18) . . ?
N053 Co21 Mo23 136.5(4) . . ?
N052 Co21 Mo23 136.4(4) . . ?
N051 Co21 Mo23 87.9(3) . . ?
O208 Co21 Mo21 89.63(19) . . ?
O203 Co21 Mo21 40.7(2) . . ?
O205 Co21 Mo21 42.89(18) . . ?
N053 Co21 Mo21 134.9(3) . . ?
N052 Co21 Mo21 88.2(3) . . ?
N051 Co21 Mo21 138.3(4) . . ?
Mo23 Co21 Mo21 68.93(4) . . ?
O208 Co21 Mo22 42.58(18) . . ?
O203 Co21 Mo22 42.1(2) . . ?
O205 Co21 Mo22 89.07(18) . . ?
N053 Co21 Mo22 88.3(4) . . ?
N052 Co21 Mo22 137.1(3) . . ?
N051 Co21 Mo22 136.2(4) . . ?
Mo23 Co21 Mo22 67.49(4) . . ?
Mo21 Co21 Mo22 66.73(4) . . ?
O209 Co22 O212 90.4(3) . . ?
O209 Co22 N062 176.5(4) . . ?
O212 Co22 N062 90.7(4) . . ?
O209 Co22 N063 89.3(4) . . ?
O212 Co22 N063 91.3(4) . . ?
N062 Co22 N063 87.4(5) . . ?
O209 Co22 N061 91.8(4) . . ?
O212 Co22 N061 177.1(4) . . ?
N062 Co22 N061 87.0(5) . . ?
N063 Co22 N061 86.9(4) . . ?
O209 Co22 O227 94.5(3) . . ?
O212 Co22 O227 92.2(3) . . ?
N062 Co22 O227 88.7(4) . . ?
N063 Co22 O227 174.9(4) . . ?
N061 Co22 O227 89.5(4) . . ?
O211 Co23 O225 94.3(3) . . ?
O211 Co23 N073 88.8(3) . . ?
O225 Co23 N073 90.2(3) . . ?
O211 Co23 N071 89.9(4) . . ?
O225 Co23 N071 175.0(4) . . ?
N073 Co23 N071 87.1(4) . . ?
O211 Co23 N072 174.3(3) . . ?
O225 Co23 N072 89.3(3) . . ?
N073 Co23 N072 86.8(4) . . ?
N071 Co23 N072 86.3(4) . . ?
O211 Co23 O202 88.9(3) . . ?
O225 Co23 O202 92.0(3) . . ?
N073 Co23 O202 176.9(3) . . ?
N071 Co23 O202 90.9(4) . . ?
N072 Co23 O202 95.4(3) . . ?
N081 Co24 N082 85.9(5) . . ?
N081 Co24 O220 175.7(4) . . ?
N082 Co24 O220 98.1(4) . . ?
N081 Co24 O224 94.3(4) . . ?
N082 Co24 O224 93.8(4) . . ?
O220 Co24 O224 84.1(3) . . ?
N081 Co24 N083 86.8(5) . . ?
N082 Co24 N083 86.3(4) . . ?
O220 Co24 N083 94.9(4) . . ?
O224 Co24 N083 179.0(4) . . ?
N081 Co24 O221 92.0(4) . . ?
N082 Co24 O221 176.5(4) . . ?
O220 Co24 O221 83.9(3) . . ?
O224 Co24 O221 83.5(3) . . ?
N083 Co24 O221 96.4(4) . . ?
N081 Co24 Mo26 131.2(3) . . ?
N082 Co24 Mo26 89.0(3) . . ?
O220 Co24 Mo26 47.9(2) . . ?
O224 Co24 Mo26 37.7(2) . . ?
N083 Co24 Mo26 141.3(4) . . ?
O221 Co24 Mo26 90.2(2) . . ?
N081 Co24 Mo25 128.5(4) . . ?
N082 Co24 Mo25 145.1(4) . . ?
O220 Co24 Mo25 47.7(2) . . ?
O224 Co24 Mo25 89.7(2) . . ?
N083 Co24 Mo25 89.7(3) . . ?
O221 Co24 Mo25 37.5(2) . . ?
Mo26 Co24 Mo25 72.88(4) . . ?
Mo21 O202 Co23 140.5(4) . . ?
Co21 O203 Mo21 101.4(3) . . ?
Co21 O203 Mo22 100.5(3) . . ?
Mo21 O203 Mo22 109.4(3) . . ?
Mo21 O204 Mo24 148.8(4) . . ?
Co21 O205 Mo23 98.8(3) . . ?
Co21 O205 Mo21 98.9(3) . . ?
Mo23 O205 Mo21 110.6(3) . . ?
Mo21 O206 Mo22 100.4(2) . . ?
Mo21 O206 Mo23 103.2(2) . . ?
Mo22 O206 Mo23 101.0(2) . . ?
Co21 O208 Mo23 100.7(3) . . ?
Co21 O208 Mo22 100.1(3) . . ?
Mo23 O208 Mo22 109.6(3) . . ?
Mo22 O209 Co22 142.7(4) . . ?
Mo22 O211 Co23 142.3(4) . . ?
Mo23 O212 Co22 142.6(4) . . ?
Mo23 O213 Mo24 148.4(4) . . ?
Mo24 O215 Mo26 115.0(3) . . ?
Mo24 O216 Mo25 114.5(3) . . ?
Mo27 O217 Mo25 96.9(2) . . ?
Mo27 O217 Mo26 97.9(2) . . ?
Mo25 O217 Mo26 111.8(3) . . ?
Mo27 O217 Mo24 160.7(3) . . ?
Mo25 O217 Mo24 93.6(2) . . ?
Mo26 O217 Mo24 93.1(2) . . ?
Co24 O220 Mo26 93.5(3) . . ?
Co24 O220 Mo25 93.8(3) . . ?
Mo26 O220 Mo25 106.3(3) . . ?
Co24 O220 H136 127(10) . . ?
Mo26 O220 H136 118(10) . . ?
Mo25 O220 H136 114(10) . . ?
Co24 O221 Mo25 105.2(4) . . ?
Co24 O221 Mo27 100.2(3) . . ?
Mo25 O221 Mo27 106.9(3) . . ?
Co24 O224 Mo26 105.1(3) . . ?
Co24 O224 Mo27 100.2(3) . . ?
Mo26 O224 Mo27 107.6(3) . . ?
Mo27 O225 Co23 170.3(4) . . ?
Mo27 O227 Co22 168.0(4) . . ?
C056 N051 C051 113.9(12) . . ?
C056 N051 Co21 113.4(9) . . ?
C051 N051 Co21 106.5(8) . . ?
C056 N051 HN51 107.6 . . ?
C051 N051 HN51 107.6 . . ?
Co21 N051 HN51 107.6 . . ?
C053 N052 C052 116.0(11) . . ?
C053 N052 Co21 107.9(11) . . ?
C052 N052 Co21 110.0(8) . . ?
C053 N052 HN52 107.6 . . ?
C052 N052 HN52 107.6 . . ?
Co21 N052 HN52 107.6 . . ?
C055 N053 C054 110.2(11) . . ?
C055 N053 Co21 107.5(8) . . ?
C054 N053 Co21 106.3(10) . . ?
C055 N053 HN53 110.9 . . ?
C054 N053 HN53 110.9 . . ?
Co21 N053 HN53 110.9 . . ?
C052 C051 N051 109.4(13) . . ?
C052 C051 H05A 109.8 . . ?
N051 C051 H05A 109.8 . . ?
C052 C051 H05B 109.8 . . ?
N051 C051 H05B 109.8 . . ?
H05A C051 H05B 108.3 . . ?
C051 C052 N052 113.1(12) . . ?
C051 C052 H05C 109.0 . . ?
N052 C052 H05C 109.0 . . ?
C051 C052 H05D 109.0 . . ?
N052 C052 H05D 109.0 . . ?
H05C C052 H05D 107.8 . . ?
C054 C053 N052 110.0(12) . . ?
C054 C053 H053 109.7 . . ?
N052 C053 H053 109.7 . . ?
C054 C053 H53B 109.7 . . ?
N052 C053 H53B 109.7 . . ?
H053 C053 H53B 108.2 . . ?
C053 C054 N053 115.0(12) . . ?
C053 C054 H05E 108.5 . . ?
N053 C054 H05E 108.5 . . ?
C053 C054 H05F 108.5 . . ?
N053 C054 H05F 108.5 . . ?
H05E C054 H05F 107.5 . . ?
N053 C055 C056 111.6(13) . . ?
N053 C055 H05G 109.3 . . ?
C056 C055 H05G 109.3 . . ?
N053 C055 H05H 109.3 . . ?
C056 C055 H05H 109.3 . . ?
H05G C055 H05H 108.0 . . ?
N051 C056 C055 111.8(11) . . ?
N051 C056 H05I 109.3 . . ?
C055 C056 H05I 109.3 . . ?
N051 C056 H05J 109.3 . . ?
C055 C056 H05J 109.3 . . ?
H05I C056 H05J 107.9 . . ?
C061 N061 C066 114.7(9) . . ?
C061 N061 Co22 107.4(8) . . ?
C066 N061 Co22 110.4(8) . . ?
C061 N061 H061 108.0 . . ?
C066 N061 H061 108.0 . . ?
Co22 N061 H061 108.0 . . ?
C062 N062 C063 113.0(9) . . ?
C062 N062 Co22 110.8(8) . . ?
C063 N062 Co22 105.7(8) . . ?
C062 N062 H062 109.1 . . ?
C063 N062 H062 109.1 . . ?
Co22 N062 H062 109.1 . . ?
C064 N063 C065 113.4(10) . . ?
C064 N063 Co22 111.3(9) . . ?
C065 N063 Co22 105.9(8) . . ?
C064 N063 HN63 108.7 . . ?
C065 N063 HN63 108.7 . . ?
Co22 N063 HN63 108.7 . . ?
N061 C061 C062 107.0(11) . . ?
N061 C061 H06A 110.3 . . ?
C062 C061 H06A 110.3 . . ?
N061 C061 H06B 110.3 . . ?
C062 C061 H06B 110.3 . . ?
H06A C061 H06B 108.6 . . ?
C061 C062 N062 109.3(10) . . ?
C061 C062 H06C 109.8 . . ?
N062 C062 H06C 109.8 . . ?
C061 C062 H06D 109.8 . . ?
N062 C062 H06D 109.8 . . ?
H06C C062 H06D 108.3 . . ?
C064 C063 N062 107.2(10) . . ?
C064 C063 H06E 110.3 . . ?
N062 C063 H06E 110.3 . . ?
C064 C063 H06F 110.3 . . ?
N062 C063 H06F 110.3 . . ?
H06E C063 H06F 108.5 . . ?
N063 C064 C063 109.6(10) . . ?
N063 C064 H06G 109.7 . . ?
C063 C064 H06G 109.7 . . ?
N063 C064 H06H 109.7 . . ?
C063 C064 H06H 109.7 . . ?
H06G C064 H06H 108.2 . . ?
C066 C065 N063 107.4(12) . . ?
C066 C065 H06I 110.2 . . ?
N063 C065 H06I 110.2 . . ?
C066 C065 H06J 110.2 . . ?
N063 C065 H06J 110.2 . . ?
H06I C065 H06J 108.5 . . ?
C065 C066 N061 109.6(10) . . ?
C065 C066 H06K 109.7 . . ?
N061 C066 H06K 109.7 . . ?
C065 C066 H06L 109.7 . . ?
N061 C066 H06L 109.7 . . ?
H06K C066 H06L 108.2 . . ?
C071 N071 C076 112.5(9) . . ?
C071 N071 Co23 106.9(7) . . ?
C076 N071 Co23 110.4(7) . . ?
C071 N071 HN71 109.0 . . ?
C076 N071 HN71 109.0 . . ?
Co23 N071 HN71 109.0 . . ?
C072 N072 C073 113.2(8) . . ?
C072 N072 Co23 110.8(7) . . ?
C073 N072 Co23 106.7(6) . . ?
C072 N072 H072 108.7 . . ?
C073 N072 H072 108.7 . . ?
Co23 N072 H072 108.7 . . ?
C075 N073 C074 113.7(8) . . ?
C075 N073 Co23 107.2(7) . . ?
C074 N073 Co23 111.7(6) . . ?
C075 N073 H073 108.0 . . ?
C074 N073 H073 108.0 . . ?
Co23 N073 H073 108.0 . . ?
N071 C071 C072 106.9(9) . . ?
N071 C071 H07A 110.3 . . ?
C072 C071 H07A 110.3 . . ?
N071 C071 H07B 110.3 . . ?
C072 C071 H07B 110.3 . . ?
H07A C071 H07B 108.6 . . ?
N072 C072 C071 109.3(9) . . ?
N072 C072 H07C 109.8 . . ?
C071 C072 H07C 109.8 . . ?
N072 C072 H07D 109.8 . . ?
C071 C072 H07D 109.8 . . ?
H07C C072 H07D 108.3 . . ?
N072 C073 C074 108.7(9) . . ?
N072 C073 H07E 110.0 . . ?
C074 C073 H07E 110.0 . . ?
N072 C073 H07F 110.0 . . ?
C074 C073 H07F 110.0 . . ?
H07E C073 H07F 108.3 . . ?
C073 C074 N073 108.6(8) . . ?
C073 C074 H07G 110.0 . . ?
N073 C074 H07G 110.0 . . ?
C073 C074 H07H 110.0 . . ?
N073 C074 H07H 110.0 . . ?
H07G C074 H07H 108.4 . . ?
N073 C075 C076 107.8(9) . . ?
N073 C075 H07I 110.1 . . ?
C076 C075 H07I 110.1 . . ?
N073 C075 H07J 110.1 . . ?
C076 C075 H07J 110.1 . . ?
H07I C075 H07J 108.5 . . ?
N071 C076 C075 109.7(8) . . ?
N071 C076 H07K 109.7 . . ?
C075 C076 H07K 109.7 . . ?
N071 C076 H07L 109.7 . . ?
C075 C076 H07L 109.7 . . ?
H07K C076 H07L 108.2 . . ?
C081 N081 C086 114.9(15) . . ?
C081 N081 Co24 107.1(10) . . ?
C086 N081 Co24 108.8(9) . . ?
C081 N081 H081 108.6 . . ?
C086 N081 H081 108.6 . . ?
Co24 N081 H081 108.6 . . ?
C082 N082 C083 115.4(13) . . ?
C082 N082 Co24 110.2(10) . . ?
C083 N082 Co24 109.5(10) . . ?
C082 N082 HN82 107.1 . . ?
C083 N082 HN82 107.1 . . ?
Co24 N082 HN82 107.1 . . ?
C085 N083 C084 111.9(13) . . ?
C085 N083 Co24 106.4(8) . . ?
C084 N083 Co24 110.2(9) . . ?
C085 N083 HN83 109.4 . . ?
C084 N083 HN83 109.4 . . ?
Co24 N083 HN83 109.4 . . ?
C082 C081 N081 114.1(14) . . ?
C082 C081 H08A 108.7 . . ?
N081 C081 H08A 108.7 . . ?
C082 C081 H81B 108.7 . . ?
N081 C081 H81B 108.7 . . ?
H08A C081 H81B 107.6 . . ?
C081 C082 N082 112.0(12) . . ?
C081 C082 H08B 109.2 . . ?
N082 C082 H08B 109.2 . . ?
C081 C082 H08C 109.2 . . ?
N082 C082 H08C 109.2 . . ?
H08B C082 H08C 107.9 . . ?
C084 C083 N082 108.5(14) . . ?
C084 C083 H08D 110.0 . . ?
N082 C083 H08D 110.0 . . ?
C084 C083 H08E 110.0 . . ?
N082 C083 H08E 110.0 . . ?
H08D C083 H08E 108.4 . . ?
C083 C084 N083 114.4(12) . . ?
C083 C084 H08F 108.6 . . ?
N083 C084 H08F 108.6 . . ?
C083 C084 H08G 108.6 . . ?
N083 C084 H08G 108.6 . . ?
H08F C084 H08G 107.6 . . ?
C086 C085 N083 111.7(14) . . ?
C086 C085 H08H 109.3 . . ?
N083 C085 H08H 109.3 . . ?
C086 C085 H08I 109.3 . . ?
N083 C085 H08I 109.3 . . ?
H08H C085 H08I 107.9 . . ?
C085 C086 N081 114.8(14) . . ?
C085 C086 H08J 108.6 . . ?
N081 C086 H08J 108.6 . . ?
C085 C086 H08K 108.6 . . ?
N081 C086 H08K 108.6 . . ?
H08J C086 H08K 107.6 . . ?
O035 S00N O02R 113.8(6) . . ?
O035 S00N O038 116.6(7) . . ?
O02R S00N O038 113.6(6) . . ?
O035 S00N C04M 103.6(7) . . ?
O02R S00N C04M 102.5(6) . . ?
O038 S00N C04M 104.6(7) . . ?
F47 C04M F2Q 111.3(13) . . ?
F47 C04M F36 105.7(12) . . ?
F2Q C04M F36 103.8(13) . . ?
F47 C04M S00N 114.0(13) . . ?
F2Q C04M S00N 110.8(9) . . ?
F36 C04M S00N 110.6(10) . . ?
O03B S00O O02Z 116.4(7) . . ?
O03B S00O O031 112.8(6) . . ?
O02Z S00O O031 114.8(6) . . ?
O03B S00O C04T 103.6(6) . . ?
O02Z S00O C04T 104.1(5) . . ?
O031 S00O C04T 103.1(6) . . ?
F02Y C04T F02I 106.2(11) . . ?
F02Y C04T F033 106.9(10) . . ?
F02I C04T F033 109.0(10) . . ?
F02Y C04T S00O 112.1(9) . . ?
F02I C04T S00O 111.6(8) . . ?
F033 C04T S00O 110.8(10) . . ?
OTF3 STF1 OTF4 110.3(18) . . ?
OTF3 STF1 OTF1 117.9(15) . . ?
OTF4 STF1 OTF1 113.8(12) . . ?
OTF3 STF1 CTF1 105.6(13) . . ?
OTF4 STF1 CTF1 105.3(12) . . ?
OTF1 STF1 CTF1 102.4(13) . . ?
FTF1 CTF1 FTF3 116.5(19) . . ?
FTF1 CTF1 FTF2 106.8(18) . . ?
FTF3 CTF1 FTF2 106.6(18) . . ?
FTF1 CTF1 STF1 109.1(16) . . ?
FTF3 CTF1 STF1 110.2(16) . . ?
FTF2 CTF1 STF1 107.3(16) . . ?
OTF1 STF2 OTF6 120(2) . . ?
OTF1 STF2 OTF4 118.5(16) . . ?
OTF6 STF2 OTF4 103(2) . . ?
OTF1 STF2 CTF2 101.0(17) . . ?
OTF6 STF2 CTF2 111.7(18) . . ?
OTF4 STF2 CTF2 101.1(15) . . ?
FTF6 CTF2 FTF5 104(2) . . ?
FTF6 CTF2 FTF4 110(2) . . ?
FTF5 CTF2 FTF4 108(2) . . ?
FTF6 CTF2 STF2 117(2) . . ?
FTF5 CTF2 STF2 111.0(19) . . ?
FTF4 CTF2 STF2 106.1(18) . . ?
OTFA STFA OTFB 115(2) . . ?
OTFA STFA OTFC 120(3) . . ?
OTFB STFA OTFC 109(2) . . ?
OTFA STFA CTFA 112(2) . . ?
OTFB STFA CTFA 99(2) . . ?
OTFC STFA CTFA 98.6(19) . . ?
FTFT CTFA FTFB 106(3) . . ?
FTFT CTFA FTFC 98(2) . . ?
FTFB CTFA FTFC 102(3) . . ?
FTFT CTFA STFA 133(3) . . ?
FTFB CTFA STFA 113(2) . . ?
FTFC CTFA STFA 100(2) . . ?
OT53 STF5 OT51 113(2) . . ?
OT53 STF5 OT52 120(3) . . ?
OT51 STF5 OT52 110(2) . . ?
OT53 STF5 CTF5 112(2) . . ?
OT51 STF5 CTF5 104(2) . . ?
OT52 STF5 CTF5 96.2(14) . . ?
FTFA CTF5 FT52 112(3) . . ?
FTFA CTF5 FT53 102(3) . . ?
FT52 CTF5 FT53 95(2) . . ?
FTFA CTF5 STF5 125(3) . . ?
FT52 CTF5 STF5 111(2) . . ?
FT53 CTF5 STF5 105(2) . . ?

_refine_diff_density_max         4.553
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.256



