# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1411543'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H66 Mn Mo8 N12 O44'
_chemical_formula_weight         2409.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7431(10)
_cell_length_b                   13.2703(10)
_cell_length_c                   13.7193(11)
_cell_angle_alpha                107.6610(10)
_cell_angle_beta                 106.8970(10)
_cell_angle_gamma                95.669(2)
_cell_volume                     1907.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3682
_cell_measurement_theta_min      2.476
_cell_measurement_theta_max      28.2055

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_F_000             1187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.538
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14083
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.242
_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             9498
_reflns_number_gt                6746
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+0.8643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9498
_refine_ls_number_parameters     548
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_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
Mn Mn 1.0000 1.0000 0.0000 0.0241(3) Uani 1 2 d S . P . .
Mo1 Mo -0.16720(4) 1.09568(3) 0.37277(3) 0.01797(11) Uani 1 1 d . . . . .
Mo2 Mo 0.09879(4) 0.99870(3) 0.42841(3) 0.01499(10) Uani 1 1 d . . . . .
Mo3 Mo 0.03880(4) 0.72494(3) 0.32185(3) 0.01851(11) Uani 1 1 d . . . . .
Mo4 Mo -0.18435(4) 0.84111(4) 0.25015(3) 0.01896(11) Uani 1 1 d . . . . .
C1 C 0.6424(7) 0.7349(6) -0.3027(5) 0.0507(19) Uani 1 1 d . . . . .
H1A H 0.5742 0.6924 -0.3610 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3970(6) 0.6078(5) 0.0868(5) 0.0369(15) Uani 1 1 d . . . . .
H2A H 0.4074 0.6310 0.1606 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2541(5) 0.8080(4) 0.2594(4) 0.0223(11) Uani 1 1 d . . . . .
H3A H 0.1887 0.7930 0.1959 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4473(5) 0.8424(5) 0.4401(4) 0.0301(13) Uani 1 1 d . . . . .
H4A H 0.5124 0.8507 0.5019 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3315(5) 0.7920(5) 0.4268(4) 0.0275(12) Uani 1 1 d . . . . .
H5A H 0.3203 0.7686 0.4813 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4323(5) 0.8981(5) -0.0234(4) 0.0277(12) Uani 1 1 d . . . . .
H6A H 0.3873 0.8301 -0.0386 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2867(5) 0.4944(5) -0.0969(5) 0.0339(14) Uani 1 1 d . . . . .
H7A H 0.2207 0.4409 -0.1473 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4656(5) 0.6224(4) -0.0588(5) 0.0295(13) Uani 1 1 d . . . . .
C9 C 0.4650(5) 0.8798(5) 0.3617(4) 0.0276(12) Uani 1 1 d . . . . .
H9A H 0.5413 0.9160 0.3705 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2998(5) 0.5256(4) 0.0125(5) 0.0300(13) Uani 1 1 d . . . . .
C11 C 0.0209(6) 0.3737(5) 0.2754(5) 0.058(2) Uani 0.08(6) 1 d . . P A 1
H11A H 0.0300 0.3732 0.3448 0.069 Uiso 0.08(6) 1 calc R U P A 1
C11' C -0.1024(7) 0.3274(5) 0.0897(6) 0.046(2) Uani 0.92(6) 1 d . . P A 2
H11' H -0.1774 0.2965 0.0349 0.056 Uiso 0.92(6) 1 calc R U P A 2
C12 C 0.2137(6) 0.4815(5) 0.1437(5) 0.0363(14) Uani 1 1 d . U . . .
C13 C 0.5408(6) 0.6910(5) -0.1826(5) 0.0399(15) Uani 1 1 d . U . . .
C14 C 0.4460(5) 0.9307(5) -0.1068(4) 0.0288(13) Uani 1 1 d . . . . .
H14A H 0.4099 0.8847 -0.1787 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3667(5) 0.8970(4) 0.1741(4) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.4775(6) 0.6541(5) 0.0498(5) 0.0381(15) Uani 1 1 d . . . . .
H16A H 0.5424 0.7089 0.0997 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3653(5) 0.8622(4) 0.2679(4) 0.0220(11) Uani 1 1 d . . . . .
C18 C 0.1038(6) 0.4223(4) 0.1522(5) 0.0322(14) Uani 1 1 d . . . . .
C19 C 0.1114(7) 0.4192(5) 0.2540(5) 0.0487(18) Uani 1 1 d . . . . .
H19A H 0.1847 0.4511 0.3107 0.058 Uiso 1 1 calc R U . A 1
C20 C -0.0053(6) 0.3739(5) 0.0687(5) 0.0383(15) Uani 1 1 d . . . . .
H20A H -0.0137 0.3725 -0.0013 0.046 Uiso 1 1 calc R U . A 1
C21 C 0.7515(5) 0.8137(5) -0.1135(5) 0.0315(13) Uani 1 1 d . . . . .
H21A H 0.7570 0.8228 -0.0423 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6469(6) 0.7466(5) -0.1978(5) 0.0346(14) Uani 1 1 d . . . . .
C23 C 0.4867(5) 0.9683(5) 0.0832(4) 0.0275(12) Uani 1 1 d . . . . .
C25 C -0.0853(7) 0.3280(6) 0.1928(6) 0.0505(19) Uani 1 1 d . . . . .
H25A H -0.1498 0.2955 0.2067 0.061 Uiso 1 1 calc R U . A 1
C26 C 0.7365(7) 0.7849(6) -0.3215(5) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.7335 0.7769 -0.3920 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8367(6) 0.8479(5) -0.2332(5) 0.0432(17) Uani 1 1 d . . . . .
H27A H 0.9024 0.8798 -0.2460 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3689(5) 0.5403(5) -0.1330(5) 0.0351(14) Uani 1 1 d . . . . .
H28A H 0.3596 0.5166 -0.2065 0.042 Uiso 1 1 calc R U . . .
N1 N -0.1024(7) 0.3274(5) 0.0897(6) 0.046(2) Uani 0.08(6) 1 d . . P A 1
N1' N 0.0209(6) 0.3737(5) 0.2754(5) 0.058(2) Uani 0.92(6) 1 d . . P A 2
N2 N 0.2361(4) 0.7762(3) 0.3388(3) 0.0195(9) Uani 1 1 d . . . . .
N3 N 0.4742(4) 0.9358(4) 0.1708(4) 0.0324(12) Uani 1 1 d . . . . .
H3B H 0.5388 0.9417 0.2235 0.039 Uiso 1 1 calc R U . . .
N4 N 0.2094(5) 0.4743(4) 0.0417(4) 0.0351(12) Uani 1 1 d . . . . .
H4B H 0.1453 0.4345 -0.0107 0.042 Uiso 1 1 calc R U . . .
N5 N 0.5573(4) 0.6731(4) -0.0885(4) 0.0325(11) Uani 1 1 d . . . . .
H5B H 0.6296 0.6941 -0.0417 0.039 Uiso 1 1 calc R U . . .
N6 N 0.8435(5) 0.8650(4) -0.1305(4) 0.0345(12) Uani 1 1 d . . . . .
O1 O -0.1212(3) 0.7350(3) 0.3141(3) 0.0205(8) Uani 1 1 d . . . . .
O2 O -0.1092(3) 0.9571(3) 0.4206(2) 0.0163(7) Uani 1 1 d . . . . .
O3 O 0.0209(3) 0.8817(3) 0.2921(3) 0.0177(7) Uani 1 1 d . . . . .
O5 O 0.0387(3) 1.1046(3) 0.3967(3) 0.0203(7) Uani 1 1 d . . . . .
O6 O 0.2456(3) 1.0244(3) 0.4347(3) 0.0249(8) Uani 1 1 d . . . . .
O7 O -0.3178(3) 1.0658(3) 0.3564(3) 0.0273(9) Uani 1 1 d . . . . .
O8 O -0.1491(4) 1.2127(3) 0.3467(3) 0.0323(9) Uani 1 1 d . . . . .
O9 O -0.2087(4) 0.7707(3) 0.1161(3) 0.0287(9) Uani 1 1 d . . . . .
O10 O 0.0196(3) 0.6571(3) 0.1879(3) 0.0297(9) Uani 1 1 d . . . . .
O11 O -0.1742(3) 0.9843(3) 0.2392(3) 0.0225(8) Uani 1 1 d . . . . .
O12 O -0.3234(3) 0.8209(3) 0.2642(3) 0.0283(9) Uani 1 1 d . . . . .
O13 O 0.1063(3) 0.8553(3) 0.4706(3) 0.0179(7) Uani 1 1 d . . . . .
O14 O 0.0695(4) 0.6343(3) 0.3861(3) 0.0316(9) Uani 1 1 d . . . . .
O15 O 0.2706(4) 0.8880(4) 0.1013(3) 0.0401(11) Uani 1 1 d . . . . .
O18 O 0.4424(5) 0.6632(5) -0.2543(4) 0.0762(19) Uani 1 1 d . U . . .
O19 O 0.3007(5) 0.5321(4) 0.2247(4) 0.0613(15) Uani 1 1 d . U . . .
O1W O 1.0431(4) 0.9011(3) 0.0989(3) 0.0356(10) Uani 1 1 d . . . . .
H1WA H 1.0193 0.8785 0.1437 0.043 Uiso 1 1 d R U . . .
H1WB H 1.0687 0.8486 0.0626 0.043 Uiso 1 1 d R U . . .
O2W O 0.8645(4) 1.0503(3) 0.0770(3) 0.0345(10) Uani 1 1 d . . . . .
H2WA H 0.8366 1.0430 0.1255 0.041 Uiso 1 1 d R U . . .
H2WB H 0.8065 1.0574 0.0269 0.041 Uiso 1 1 d R U . . .
O3W O 0.4710(9) 0.5720(6) 0.4351(6) 0.164(4) Uani 1 1 d . . . . .
H3WA H 0.3959 0.5506 0.4229 0.197 Uiso 1 1 d R U . . .
H3WB H 0.5041 0.5177 0.4211 0.197 Uiso 1 1 d R U . . .
O4W O 0.2480(9) 0.5770(7) 0.5680(8) 0.215(6) Uani 1 1 d . . . . .
H4WA H 0.1747 0.5451 0.5309 0.258 Uiso 1 1 d R U . . .
H4WB H 0.2512 0.6441 0.5974 0.258 Uiso 1 1 d R U . . .
O5W O 0.1048(9) 0.3719(8) 0.4920(6) 0.056(3) Uani 0.5 1 d . U P B 1
H5WA H 0.0514 0.3733 0.5227 0.068 Uiso 0.5 1 d R U P B 1
H5WB H 0.1225 0.3145 0.4880 0.068 Uiso 0.5 1 d R U P B 1
O5W' O -0.0316(9) 0.3880(8) 0.4440(7) 0.048(2) Uani 0.5 1 d . U P C 2
H5WC H -0.0367 0.3275 0.4535 0.058 Uiso 0.5 1 d R U P C 2
H5WD H -0.0354 0.3782 0.3789 0.058 Uiso 0.5 1 d R U P C 2
O6W O 0.3206(9) 0.3266(8) 0.5947(6) 0.164(4) Uani 1 1 d . . . . .
H6WA H 0.3247 0.2920 0.6382 0.246 Uiso 1 1 d R U . . .
H6WB H 0.2871 0.3798 0.6232 0.246 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O1W 2.153(4) 2_775 ?
Mn O1W 2.153(4) . ?
Mn O2W 2.202(4) . ?
Mn O2W 2.202(4) 2_775 ?
Mn N6 2.298(5) 2_775 ?
Mn N6 2.298(5) . ?
Mo1 O8 1.703(4) . ?
Mo1 O7 1.706(4) . ?
Mo1 O13 1.928(3) 2_576 ?
Mo1 O11 1.947(3) . ?
Mo1 O2 2.234(3) . ?
Mo1 O5 2.329(3) . ?
Mo2 O6 1.695(3) . ?
Mo2 O5 1.746(3) . ?
Mo2 O3 1.925(3) . ?
Mo2 O2 1.937(3) 2_576 ?
Mo2 O13 2.154(3) . ?
Mo2 O2 2.414(3) . ?
Mo3 O14 1.702(4) . ?
Mo3 O10 1.718(4) . ?
Mo3 O1 1.871(3) . ?
Mo3 O13 2.105(3) . ?
Mo3 O3 2.256(3) . ?
Mo3 N2 2.273(4) . ?
Mo4 O12 1.705(4) . ?
Mo4 O9 1.713(4) . ?
Mo4 O11 1.946(3) . ?
Mo4 O1 1.970(3) . ?
Mo4 O2 2.228(3) . ?
Mo4 O3 2.276(3) . ?
C1 C26 1.361(10) . ?
C1 C22 1.385(8) . ?
C1 H1A 0.9300 . ?
C2 C16 1.372(8) . ?
C2 C10 1.392(8) . ?
C2 H2A 0.9300 . ?
C3 N2 1.343(6) . ?
C3 C17 1.382(7) . ?
C3 H3A 0.9300 . ?
C4 C9 1.371(7) . ?
C4 C5 1.390(8) . ?
C4 H4A 0.9300 . ?
C5 N2 1.330(7) . ?
C5 H5A 0.9300 . ?
C6 C14 1.385(7) . ?
C6 C23 1.389(7) . ?
C6 H6A 0.9300 . ?
C7 C28 1.375(8) . ?
C7 C10 1.388(8) . ?
C7 H7A 0.9300 . ?
C8 C16 1.380(8) . ?
C8 C28 1.387(8) . ?
C8 N5 1.433(7) . ?
C9 C17 1.404(7) . ?
C9 H9A 0.9300 . ?
C10 N4 1.421(7) . ?
C11 C19 1.319(9) . ?
C11 C25 1.348(10) . ?
C11 H11A 0.9300 . ?
C11' C25 1.367(9) . ?
C11' C20 1.388(9) . ?
C11' H11' 0.9300 . ?
C12 O19 1.217(7) . ?
C12 N4 1.358(7) . ?
C12 C18 1.496(9) . ?
C13 O18 1.214(7) . ?
C13 N5 1.346(8) . ?
C13 C22 1.484(8) . ?
C14 C23 1.380(7) 2_675 ?
C14 H14A 0.9300 . ?
C15 O15 1.237(6) . ?
C15 N3 1.334(7) . ?
C15 C17 1.497(7) . ?
C16 H16A 0.9300 . ?
C18 C20 1.380(9) . ?
C18 C19 1.387(8) . ?
C19 N1' 1.319(9) . ?
C19 H19A 0.9300 . ?
C20 N1 1.388(9) . ?
C20 H20A 0.9300 . ?
C21 N6 1.335(7) . ?
C21 C22 1.404(8) . ?
C21 H21A 0.9300 . ?
C23 C14 1.380(7) 2_675 ?
C23 N3 1.432(6) . ?
C25 N1' 1.348(10) . ?
C25 N1 1.367(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(9) . ?
C26 H26A 0.9300 . ?
C27 N6 1.333(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
N3 H3B 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5B 0.8600 . ?
O2 Mo2 1.937(3) 2_576 ?
O13 Mo1 1.928(3) 2_576 ?
O1W H1WA 0.8599 . ?
O1W H1WB 0.8616 . ?
O2W H2WA 0.8491 . ?
O2W H2WB 0.8511 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.7991 . ?
O5W' H5WC 0.8500 . ?
O5W' H5WD 0.8499 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8852 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Mn O1W 180.0 2_775 . ?
O1W Mn O2W 91.58(14) 2_775 . ?
O1W Mn O2W 88.42(14) . . ?
O1W Mn O2W 88.42(14) 2_775 2_775 ?
O1W Mn O2W 91.57(14) . 2_775 ?
O2W Mn O2W 180.0 . 2_775 ?
O1W Mn N6 91.66(16) 2_775 2_775 ?
O1W Mn N6 88.34(16) . 2_775 ?
O2W Mn N6 93.94(17) . 2_775 ?
O2W Mn N6 86.06(17) 2_775 2_775 ?
O1W Mn N6 88.34(16) 2_775 . ?
O1W Mn N6 91.66(16) . . ?
O2W Mn N6 86.06(17) . . ?
O2W Mn N6 93.94(17) 2_775 . ?
N6 Mn N6 180.0 2_775 . ?
O8 Mo1 O7 104.72(19) . . ?
O8 Mo1 O13 102.84(17) . 2_576 ?
O7 Mo1 O13 97.18(16) . 2_576 ?
O8 Mo1 O11 104.05(17) . . ?
O7 Mo1 O11 96.66(16) . . ?
O13 Mo1 O11 145.38(15) 2_576 . ?
O8 Mo1 O2 156.47(16) . . ?
O7 Mo1 O2 98.78(15) . . ?
O13 Mo1 O2 72.54(13) 2_576 . ?
O11 Mo1 O2 74.08(13) . . ?
O8 Mo1 O5 85.73(16) . . ?
O7 Mo1 O5 169.39(15) . . ?
O13 Mo1 O5 81.96(13) 2_576 . ?
O11 Mo1 O5 78.72(13) . . ?
O2 Mo1 O5 70.83(12) . . ?
O6 Mo2 O5 104.59(17) . . ?
O6 Mo2 O3 103.80(16) . . ?
O5 Mo2 O3 100.48(15) . . ?
O6 Mo2 O2 103.82(16) . 2_576 ?
O5 Mo2 O2 98.59(15) . 2_576 ?
O3 Mo2 O2 141.00(14) . 2_576 ?
O6 Mo2 O13 96.76(15) . . ?
O5 Mo2 O13 158.59(14) . . ?
O3 Mo2 O13 75.63(13) . . ?
O2 Mo2 O13 74.25(13) 2_576 . ?
O6 Mo2 O2 178.28(15) . . ?
O5 Mo2 O2 77.13(13) . . ?
O3 Mo2 O2 75.72(12) . . ?
O2 Mo2 O2 75.85(13) 2_576 . ?
O13 Mo2 O2 81.53(12) . . ?
O14 Mo3 O10 105.69(19) . . ?
O14 Mo3 O1 103.47(17) . . ?
O10 Mo3 O1 101.30(17) . . ?
O14 Mo3 O13 91.57(16) . . ?
O10 Mo3 O13 155.76(16) . . ?
O1 Mo3 O13 90.77(14) . . ?
O14 Mo3 O3 161.65(16) . . ?
O10 Mo3 O3 92.07(15) . . ?
O1 Mo3 O3 76.88(13) . . ?
O13 Mo3 O3 70.09(12) . . ?
O14 Mo3 N2 93.57(17) . . ?
O10 Mo3 N2 84.79(16) . . ?
O1 Mo3 N2 159.41(15) . . ?
O13 Mo3 N2 77.12(14) . . ?
O3 Mo3 N2 83.30(13) . . ?
O12 Mo4 O9 104.83(18) . . ?
O12 Mo4 O11 100.86(17) . . ?
O9 Mo4 O11 96.88(16) . . ?
O12 Mo4 O1 95.86(16) . . ?
O9 Mo4 O1 99.38(16) . . ?
O11 Mo4 O1 152.82(14) . . ?
O12 Mo4 O2 89.55(15) . . ?
O9 Mo4 O2 164.47(16) . . ?
O11 Mo4 O2 74.25(13) . . ?
O1 Mo4 O2 84.68(13) . . ?
O12 Mo4 O3 160.91(15) . . ?
O9 Mo4 O3 93.16(15) . . ?
O11 Mo4 O3 82.95(13) . . ?
O1 Mo4 O3 74.56(13) . . ?
O2 Mo4 O3 73.36(12) . . ?
C26 C1 C22 120.9(6) . . ?
C26 C1 H1A 119.6 . . ?
C22 C1 H1A 119.6 . . ?
C16 C2 C10 119.0(6) . . ?
C16 C2 H2A 120.5 . . ?
C10 C2 H2A 120.5 . . ?
N2 C3 C17 123.0(5) . . ?
N2 C3 H3A 118.5 . . ?
C17 C3 H3A 118.5 . . ?
C9 C4 C5 119.6(5) . . ?
C9 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N2 C5 C4 122.4(5) . . ?
N2 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C14 C6 C23 119.1(5) . . ?
C14 C6 H6A 120.4 . . ?
C23 C6 H6A 120.4 . . ?
C28 C7 C10 121.8(5) . . ?
C28 C7 H7A 119.1 . . ?
C10 C7 H7A 119.1 . . ?
C16 C8 C28 118.5(5) . . ?
C16 C8 N5 118.0(5) . . ?
C28 C8 N5 123.4(5) . . ?
C4 C9 C17 118.4(5) . . ?
C4 C9 H9A 120.8 . . ?
C17 C9 H9A 120.8 . . ?
C7 C10 C2 118.6(5) . . ?
C7 C10 N4 117.7(5) . . ?
C2 C10 N4 123.6(5) . . ?
C19 C11 C25 117.6(6) . . ?
C19 C11 H11A 121.2 . . ?
C25 C11 H11A 121.2 . . ?
C25 C11' C20 118.4(7) . . ?
C25 C11' H11' 120.8 . . ?
C20 C11' H11' 120.8 . . ?
O19 C12 N4 123.3(6) . . ?
O19 C12 C18 120.6(6) . . ?
N4 C12 C18 116.1(5) . . ?
O18 C13 N5 121.9(6) . . ?
O18 C13 C22 119.7(6) . . ?
N5 C13 C22 118.4(5) . . ?
C23 C14 C6 119.9(5) 2_675 . ?
C23 C14 H14A 120.1 2_675 . ?
C6 C14 H14A 120.1 . . ?
O15 C15 N3 121.5(5) . . ?
O15 C15 C17 120.4(5) . . ?
N3 C15 C17 118.1(5) . . ?
C2 C16 C8 122.5(6) . . ?
C2 C16 H16A 118.7 . . ?
C8 C16 H16A 118.7 . . ?
C3 C17 C9 118.2(5) . . ?
C3 C17 C15 115.7(5) . . ?
C9 C17 C15 126.2(5) . . ?
C20 C18 C19 117.4(6) . . ?
C20 C18 C12 125.7(5) . . ?
C19 C18 C12 116.9(6) . . ?
N1' C19 C18 124.0(7) . . ?
C11 C19 C18 124.0(7) . . ?
C11 C19 H19A 118.0 . . ?
C18 C19 H19A 118.0 . . ?
C18 C20 N1 119.6(6) . . ?
C18 C20 C11' 119.6(6) . . ?
C18 C20 H20A 120.2 . . ?
N1 C20 H20A 120.2 . . ?
N6 C21 C22 123.4(5) . . ?
N6 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C1 C22 C21 116.5(6) . . ?
C1 C22 C13 118.3(6) . . ?
C21 C22 C13 125.2(5) . . ?
C14 C23 C6 121.0(5) 2_675 . ?
C14 C23 N3 119.0(5) 2_675 . ?
C6 C23 N3 120.0(5) . . ?
N1' C25 C11' 123.0(7) . . ?
C11 C25 N1 123.0(7) . . ?
C11 C25 H25A 118.5 . . ?
N1 C25 H25A 118.5 . . ?
C1 C26 C27 118.3(6) . . ?
C1 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
N6 C27 C26 123.1(6) . . ?
N6 C27 H27A 118.4 . . ?
C26 C27 H27A 118.4 . . ?
C7 C28 C8 119.4(6) . . ?
C7 C28 H28A 120.3 . . ?
C8 C28 H28A 120.3 . . ?
C25 N1 C20 118.4(7) . . ?
C19 N1' C25 117.6(6) . . ?
C5 N2 C3 118.2(4) . . ?
C5 N2 Mo3 125.2(3) . . ?
C3 N2 Mo3 115.7(3) . . ?
C15 N3 C23 122.9(5) . . ?
C15 N3 H3B 118.6 . . ?
C23 N3 H3B 118.6 . . ?
C12 N4 C10 126.9(5) . . ?
C12 N4 H4B 116.5 . . ?
C10 N4 H4B 116.5 . . ?
C13 N5 C8 126.2(5) . . ?
C13 N5 H5B 116.9 . . ?
C8 N5 H5B 116.9 . . ?
C27 N6 C21 117.7(5) . . ?
C27 N6 Mn 115.9(4) . . ?
C21 N6 Mn 125.7(4) . . ?
Mo3 O1 Mo4 114.42(16) . . ?
Mo2 O2 Mo4 151.33(17) 2_576 . ?
Mo2 O2 Mo1 102.72(14) 2_576 . ?
Mo4 O2 Mo1 93.15(12) . . ?
Mo2 O2 Mo2 104.15(13) 2_576 . ?
Mo4 O2 Mo2 97.55(12) . . ?
Mo1 O2 Mo2 96.28(12) . . ?
Mo2 O3 Mo3 108.18(15) . . ?
Mo2 O3 Mo4 112.24(15) . . ?
Mo3 O3 Mo4 90.89(11) . . ?
Mo2 O5 Mo1 115.67(16) . . ?
Mo4 O11 Mo1 112.69(16) . . ?
Mo1 O13 Mo3 148.34(18) 2_576 . ?
Mo1 O13 Mo2 106.04(15) 2_576 . ?
Mo3 O13 Mo2 105.58(14) . . ?
Mn O1W H1WA 141.7 . . ?
Mn O1W H1WB 105.8 . . ?
H1WA O1W H1WB 105.8 . . ?
Mn O2W H2WA 141.9 . . ?
Mn O2W H2WB 104.9 . . ?
H2WA O2W H2WB 107.7 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 103.0 . . ?
H5WC O5W' H5WD 109.5 . . ?
H6WA O6W H6WB 100.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C4 C5 N2 1.5(9) . . . . ?
C5 C4 C9 C17 -2.3(9) . . . . ?
C28 C7 C10 C2 1.8(10) . . . . ?
C28 C7 C10 N4 179.3(6) . . . . ?
C16 C2 C10 C7 -0.9(10) . . . . ?
C16 C2 C10 N4 -178.2(6) . . . . ?
C23 C6 C14 C23 0.2(9) . . . 2_675 ?
C10 C2 C16 C8 0.1(10) . . . . ?
C28 C8 C16 C2 -0.3(10) . . . . ?
N5 C8 C16 C2 -177.6(6) . . . . ?
N2 C3 C17 C9 3.1(8) . . . . ?
N2 C3 C17 C15 -176.7(5) . . . . ?
C4 C9 C17 C3 0.1(8) . . . . ?
C4 C9 C17 C15 179.9(5) . . . . ?
O15 C15 C17 C3 8.1(8) . . . . ?
N3 C15 C17 C3 -170.8(5) . . . . ?
O15 C15 C17 C9 -171.7(6) . . . . ?
N3 C15 C17 C9 9.4(8) . . . . ?
O19 C12 C18 C20 171.4(7) . . . . ?
N4 C12 C18 C20 -9.0(10) . . . . ?
O19 C12 C18 C19 -6.3(10) . . . . ?
N4 C12 C18 C19 173.4(6) . . . . ?
C25 C11 C19 C18 -0.3(12) . . . . ?
C20 C18 C19 N1' -0.4(11) . . . . ?
C12 C18 C19 N1' 177.4(7) . . . . ?
C20 C18 C19 C11 -0.4(11) . . . . ?
C12 C18 C19 C11 177.4(7) . . . . ?
C19 C18 C20 N1 1.6(10) . . . . ?
C12 C18 C20 N1 -176.0(6) . . . . ?
C19 C18 C20 C11' 1.6(10) . . . . ?
C12 C18 C20 C11' -176.0(6) . . . . ?
C25 C11' C20 C18 -2.1(10) . . . . ?
C26 C1 C22 C21 1.2(11) . . . . ?
C26 C1 C22 C13 179.4(7) . . . . ?
N6 C21 C22 C1 0.1(10) . . . . ?
N6 C21 C22 C13 -177.9(6) . . . . ?
O18 C13 C22 C1 -20.5(11) . . . . ?
N5 C13 C22 C1 159.5(6) . . . . ?
O18 C13 C22 C21 157.4(7) . . . . ?
N5 C13 C22 C21 -22.5(10) . . . . ?
C14 C6 C23 C14 -0.2(9) . . . 2_675 ?
C14 C6 C23 N3 -179.6(5) . . . . ?
C19 C11 C25 N1 -0.2(12) . . . . ?
C20 C11' C25 N1' 1.4(12) . . . . ?
C22 C1 C26 C27 -0.2(13) . . . . ?
C1 C26 C27 N6 -2.4(13) . . . . ?
C10 C7 C28 C8 -1.9(10) . . . . ?
C16 C8 C28 C7 1.1(10) . . . . ?
N5 C8 C28 C7 178.4(6) . . . . ?
C11 C25 N1 C20 1.4(12) . . . . ?
C18 C20 N1 C25 -2.1(10) . . . . ?
C18 C19 N1' C25 -0.3(12) . . . . ?
C11' C25 N1' C19 -0.2(12) . . . . ?
C4 C5 N2 C3 1.6(8) . . . . ?
C4 C5 N2 Mo3 -167.6(4) . . . . ?
C17 C3 N2 C5 -4.0(8) . . . . ?
C17 C3 N2 Mo3 166.2(4) . . . . ?
O15 C15 N3 C23 -1.0(9) . . . . ?
C17 C15 N3 C23 178.0(5) . . . . ?
C14 C23 N3 C15 128.5(6) 2_675 . . . ?
C6 C23 N3 C15 -52.0(8) . . . . ?
O19 C12 N4 C10 -2.5(11) . . . . ?
C18 C12 N4 C10 177.8(5) . . . . ?
C7 C10 N4 C12 170.0(6) . . . . ?
C2 C10 N4 C12 -12.7(10) . . . . ?
O18 C13 N5 C8 -1.0(11) . . . . ?
C22 C13 N5 C8 179.0(5) . . . . ?
C16 C8 N5 C13 -149.3(6) . . . . ?
C28 C8 N5 C13 33.5(10) . . . . ?
C26 C27 N6 C21 3.7(11) . . . . ?
C26 C27 N6 Mn -167.4(6) . . . . ?
C22 C21 N6 C27 -2.6(10) . . . . ?
C22 C21 N6 Mn 167.7(5) . . . . ?
O14 Mo3 O1 Mo4 176.83(19) . . . . ?
O10 Mo3 O1 Mo4 -73.8(2) . . . . ?
O13 Mo3 O1 Mo4 85.03(18) . . . . ?
O3 Mo3 O1 Mo4 15.69(16) . . . . ?
N2 Mo3 O1 Mo4 31.8(5) . . . . ?
O6 Mo2 O5 Mo1 177.42(17) . . . . ?
O3 Mo2 O5 Mo1 70.04(18) . . . . ?
O2 Mo2 O5 Mo1 -75.78(18) 2_576 . . . ?
O13 Mo2 O5 Mo1 -7.3(5) . . . . ?
O2 Mo2 O5 Mo1 -2.53(14) . . . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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 1411544'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H57 Mo8 N12 O39 Zn2'
_chemical_formula_weight         2408.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7091(11)
_cell_length_b                   13.2967(11)
_cell_length_c                   13.6131(11)
_cell_angle_alpha                106.088(2)
_cell_angle_beta                 106.707(2)
_cell_angle_gamma                97.176(2)
_cell_volume                     1901.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2044
_cell_measurement_theta_min      2.1885
_cell_measurement_theta_max      24.8265

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             1179
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.992
_shelx_estimated_absorpt_T_min   0.636
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10975
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6690
_reflns_number_gt                4921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+2.8766P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6690
_refine_ls_number_parameters     549
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_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
Zn1 Zn 0.54187(19) 0.61788(17) 0.07191(16) 0.0300(5) Uani 0.5 1 d . . P . .
Zn2 Zn -0.5000 0.0000 0.5000 0.0252(3) Uani 1 2 d S . P . .
Mo1 Mo 0.66332(6) 0.90338(5) 0.12918(5) 0.01666(17) Uani 1 1 d . . . . .
Mo2 Mo 0.60031(6) 0.99896(5) -0.07178(5) 0.01374(17) Uani 1 1 d . . . . .
Mo3 Mo 0.68719(6) 1.15558(5) 0.24779(5) 0.01815(17) Uani 1 1 d . . . . .
Mo4 Mo 0.46769(6) 1.27224(5) 0.17304(5) 0.01751(17) Uani 1 1 d . . . . .
C1 C 0.1310(8) 0.4613(7) 0.6274(8) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.1386 0.4841 0.7004 0.044 Uiso 1 1 calc R U . . .
C3 C -0.0465(9) 0.3076(8) 0.6742(8) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.6150(10) 0.6657(7) 0.3122(7) 0.041(2) Uani 1 1 d . . . . .
H4A H 0.6846 0.6948 0.3009 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2986(10) 0.5226(8) 0.3530(8) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.0128(8) 1.0309(8) 0.4143(7) 0.033(2) Uani 1 1 d . . . . .
C7 C -0.1594(10) 0.2529(8) 0.6878(8) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.0513(8) 1.0701(7) 0.6051(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.0865 1.1177 0.6758 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6188(9) 0.6820(7) 0.4178(8) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.6886 0.7220 0.4761 0.052 Uiso 1 1 calc R U . . .
C10 C -0.3532(11) 0.1561(9) 0.7248(8) 0.057(3) Uani 1 1 d . . . . .
H10 H -0.4205 0.1235 0.7369 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2052(8) 0.4772(7) 0.4827(7) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.5166(9) 0.6375(7) 0.4343(7) 0.042(3) Uani 1 1 d . . . . .
H12 H 0.5166 0.6469 0.5046 0.051 Uiso 1 1 calc R U . . .
C13 C -0.2589(14) 0.2292(10) 0.8140(9) 0.087(5) Uani 1 1 d . . . . .
H13 H -0.2630 0.2447 0.8837 0.104 Uiso 1 1 calc R U . . .
C14 C 0.1070(9) 0.3934(7) 0.4082(8) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.0986 0.3709 0.3350 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4139(9) 0.5788(6) 0.3467(7) 0.032(2) Uani 1 1 d . . . . .
C16 C -0.2572(8) 0.1795(7) 0.6065(7) 0.032(2) Uani 1 1 d . . . . .
H16 H -0.2569 0.1631 0.5356 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4191(10) 0.5683(7) 0.2434(8) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.3503 0.5297 0.1833 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0350(8) 0.3769(7) 0.5521(8) 0.033(2) Uani 1 1 d . . . . .
C19 C 0.2138(9) 0.5098(7) 0.5916(8) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.2775 0.5661 0.6414 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0243(9) 0.3453(7) 0.4429(8) 0.042(2) Uani 1 1 d . . . . .
H20 H -0.0407 0.2903 0.3927 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1324(7) 1.0978(6) 0.3206(6) 0.0215(18) Uani 1 1 d . . . . .
C22 C 0.1738(7) 1.2098(6) 0.0692(6) 0.0245(18) Uani 1 1 d . . . . .
H22 H 0.1862 1.2350 0.0150 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0634(8) 1.1008(8) 0.5185(7) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.1063 1.1696 0.5313 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1370(7) 1.1347(6) 0.2269(6) 0.0212(17) Uani 1 1 d . . . . .
C25 C 0.0378(8) 1.1192(7) 0.1346(6) 0.0273(19) Uani 1 1 d . . . . .
H25 H -0.0396 1.0828 0.1258 0.033 Uiso 1 1 calc R U . . .
C26 C -0.1611(13) 0.2769(10) 0.7962(9) 0.081(5) Uani 1 1 d . . . . .
H26 H -0.0957 0.3248 0.8540 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0576(8) 1.1601(7) 0.0555(7) 0.031(2) Uani 1 1 d . . . . .
H27 H -0.0073 1.1538 -0.0060 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2496(7) 1.1894(6) 0.2352(6) 0.0200(17) Uani 1 1 d . . . . .
H28 H 0.3148 1.2032 0.2989 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2464(18) 0.6202(14) -0.0820(14) 0.038(5) Uani 0.5 1 d . . P . .
H30A H 0.2598 0.5989 -0.1504 0.057 Uiso 0.5 1 calc R U P . .
H30B H 0.2031 0.6771 -0.0788 0.057 Uiso 0.5 1 calc R U P . .
H30C H 0.1989 0.5601 -0.0748 0.057 Uiso 0.5 1 calc R U P . .
N1 N 0.2968(7) 0.5294(6) 0.4534(6) 0.0371(19) Uani 1 1 d . . . . .
H1 H 0.3595 0.5710 0.5066 0.045 Uiso 1 1 calc R U . . .
N2 N -0.3524(7) 0.1305(5) 0.6233(6) 0.0321(18) Uani 1 1 d . . . . .
N3 N -0.0596(7) 0.3250(6) 0.5806(6) 0.0352(18) Uani 1 1 d . . . . .
H3 H -0.1315 0.3031 0.5325 0.042 Uiso 1 1 calc R U . . .
N4 N 0.0257(6) 1.0642(6) 0.3269(5) 0.0346(19) Uani 1 1 d . . . . .
H4 H -0.0392 1.0622 0.2761 0.041 Uiso 1 1 calc R U . . .
N5 N 0.2703(6) 1.2235(5) 0.1574(5) 0.0200(14) Uani 1 1 d . . . . .
N6 N 0.5184(8) 0.6112(7) 0.2266(6) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.0515(8) 0.3356(7) 0.7487(7) 0.089(3) Uani 1 1 d . U . . .
O5 O 0.2280(5) 1.1005(6) 0.3894(5) 0.0404(17) Uani 1 1 d . . . . .
O6 O 0.4870(5) 1.3402(4) 0.3057(4) 0.0276(13) Uani 1 1 d . . . . .
O7 O 0.6281(5) 1.2608(4) 0.1812(4) 0.0192(11) Uani 1 1 d . . . . .
O8 O 0.7101(5) 1.2244(4) 0.3807(4) 0.0293(14) Uani 1 1 d . . . . .
O9 O 0.6399(5) 0.7839(4) 0.1526(4) 0.0296(14) Uani 1 1 d . . . . .
O10 O 0.4394(5) 1.3600(4) 0.1040(5) 0.0311(14) Uani 1 1 d . . . . .
O11 O 0.3788(13) 0.6624(11) 0.0174(11) 0.046(3) Uani 0.5 1 d . . P . .
O12 O 0.8153(5) 0.9325(4) 0.1451(4) 0.0270(13) Uani 1 1 d . . . . .
O13 O 0.7470(5) 1.0255(4) -0.0659(4) 0.0253(13) Uani 1 1 d . . . . .
O14 O 0.5429(5) 1.1055(4) -0.1032(4) 0.0195(12) Uani 1 1 d . . . . .
O15 O 0.4793(5) 1.1168(4) 0.2061(4) 0.0176(11) Uani 1 1 d . . . . .
O16 O 0.8276(5) 1.1736(4) 0.2343(4) 0.0260(13) Uani 1 1 d . . . . .
O17 O 0.6107(4) 1.0418(4) 0.0798(4) 0.0146(11) Uani 1 1 d . . . . .
O18 O 0.6725(5) 1.0118(4) 0.2612(4) 0.0200(12) Uani 1 1 d . . . . .
O19 O 0.6021(5) 0.8570(4) -0.0277(4) 0.0163(11) Uani 1 1 d . . . . .
O20 O 0.2121(7) 0.4711(7) 0.2703(6) 0.071(3) Uani 1 1 d . . . . .
O1W O -0.6321(6) 0.0512(5) 0.5723(5) 0.0335(14) Uani 1 1 d . . . . .
H1WA H -0.6369 0.0149 0.6234 0.040 Uiso 1 1 d R U . . .
H1WB H -0.7106 0.0337 0.5166 0.040 Uiso 1 1 d R U . . .
O2W O -0.5398(5) 0.0982(5) 0.4031(4) 0.0295(14) Uani 1 1 d . . . . .
H2WA H -0.6178 0.1150 0.4006 0.035 Uiso 1 1 d R U . . .
H2WB H -0.5425 0.0607 0.3310 0.035 Uiso 1 1 d R U . . .
O3W O 0.4646(13) 0.4676(9) -0.0320(10) 0.044(3) Uani 0.5 1 d . U P . .
H3WA H 0.4701 0.4637 -0.0938 0.053 Uiso 0.5 1 d R U P . .
H3WB H 0.5018 0.4238 -0.0080 0.053 Uiso 0.5 1 d R U P . .
O4W O 0.7176(12) 0.5841(10) 0.0954(10) 0.044(3) Uani 0.5 1 d . . P . .
H4WA H 0.7094 0.5078 0.0682 0.053 Uiso 0.5 1 d R U P . .
H4WB H 0.7640 0.6106 0.1716 0.053 Uiso 0.5 1 d R 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
Zn1 O3W 1.098(12) 2_665 ?
Zn1 O3W 2.014(12) . ?
Zn1 O11 2.063(14) . ?
Zn1 O4W 2.114(13) . ?
Zn1 O9 2.167(6) . ?
Zn1 N6 2.225(8) . ?
Zn1 Zn1 3.058(4) 2_665 ?
Zn2 O2W 2.101(5) 2_456 ?
Zn2 O2W 2.102(5) . ?
Zn2 O1W 2.143(5) 2_456 ?
Zn2 O1W 2.143(5) . ?
Zn2 N2 2.187(7) 2_456 ?
Zn2 N2 2.188(7) . ?
Mo1 O12 1.709(5) . ?
Mo1 O9 1.710(5) . ?
Mo1 O18 1.932(5) . ?
Mo1 O19 1.933(5) . ?
Mo1 O17 2.225(5) . ?
Mo1 O14 2.321(5) 2_675 ?
Mo2 O13 1.684(5) . ?
Mo2 O14 1.746(5) . ?
Mo2 O15 1.919(5) 2_675 ?
Mo2 O17 1.945(4) . ?
Mo2 O19 2.134(5) . ?
Mo2 O17 2.426(5) 2_675 ?
Mo3 O16 1.701(5) . ?
Mo3 O8 1.710(5) . ?
Mo3 O7 1.961(5) . ?
Mo3 O18 1.962(5) . ?
Mo3 O17 2.211(5) . ?
Mo3 O15 2.290(5) . ?
Mo4 O10 1.698(5) . ?
Mo4 O6 1.714(5) . ?
Mo4 O7 1.877(5) . ?
Mo4 O19 2.090(5) 2_675 ?
Mo4 O15 2.245(5) . ?
Mo4 N5 2.252(6) . ?
C1 C19 1.372(12) . ?
C1 C18 1.399(12) . ?
C1 H1A 0.9300 . ?
C3 O4 1.224(12) . ?
C3 N3 1.326(11) . ?
C3 C7 1.512(13) . ?
C4 N6 1.316(12) . ?
C4 C9 1.379(12) . ?
C4 H4A 0.9300 . ?
C5 O20 1.227(12) . ?
C5 N1 1.351(11) . ?
C5 C15 1.497(13) . ?
C6 C8 1.368(12) 2_576 ?
C6 C23 1.369(12) . ?
C6 N4 1.419(10) . ?
C7 C16 1.372(12) . ?
C7 C26 1.427(14) . ?
C8 C6 1.368(12) 2_576 ?
C8 C23 1.388(11) . ?
C8 H8 0.9300 . ?
C9 C12 1.374(13) . ?
C9 H9 0.9300 . ?
C10 N2 1.332(11) . ?
C10 C13 1.395(15) . ?
C10 H10 0.9300 . ?
C11 C19 1.394(12) . ?
C11 C14 1.405(12) . ?
C11 N1 1.415(11) . ?
C12 C15 1.379(13) . ?
C12 H12 0.9300 . ?
C13 C26 1.355(16) . ?
C13 H13 0.9300 . ?
C14 C20 1.359(12) . ?
C14 H14 0.9300 . ?
C15 C17 1.394(12) . ?
C16 N2 1.329(10) . ?
C16 H16 0.9300 . ?
C17 N6 1.337(12) . ?
C17 H17 0.9300 . ?
C18 C20 1.392(12) . ?
C18 N3 1.434(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O5 1.225(9) . ?
C21 N4 1.309(10) . ?
C21 C24 1.500(10) . ?
C22 N5 1.341(10) . ?
C22 C27 1.372(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C28 1.382(10) . ?
C24 C25 1.389(11) . ?
C25 C27 1.395(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N5 1.331(9) . ?
C28 H28 0.9300 . ?
C30 O11 1.64(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
O14 Mo1 2.321(5) 2_675 ?
O15 Mo2 1.919(5) 2_675 ?
O17 Mo2 2.426(5) 2_675 ?
O19 Mo4 2.090(5) 2_675 ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9600 . ?
O3W O3W 1.09(2) 2_665 ?
O3W Zn1 1.098(12) 2_665 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.9600 . ?
O4W H4WB 0.9600 . ?

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
O3W Zn1 O3W 22.6(12) 2_665 . ?
O3W Zn1 O11 112.0(9) 2_665 . ?
O3W Zn1 O11 89.5(6) . . ?
O3W Zn1 O4W 69.0(8) 2_665 . ?
O3W Zn1 O4W 90.4(6) . . ?
O11 Zn1 O4W 165.4(5) . . ?
O3W Zn1 O9 153.4(8) 2_665 . ?
O3W Zn1 O9 166.3(4) . . ?
O11 Zn1 O9 91.8(4) . . ?
O4W Zn1 O9 84.9(4) . . ?
O3W Zn1 N6 99.7(7) 2_665 . ?
O3W Zn1 N6 103.7(4) . . ?
O11 Zn1 N6 94.5(4) . . ?
O4W Zn1 N6 99.7(4) . . ?
O9 Zn1 N6 89.8(3) . . ?
O3W Zn1 Zn1 14.6(8) 2_665 2_665 ?
O3W Zn1 Zn1 7.9(4) . 2_665 ?
O11 Zn1 Zn1 97.4(4) . 2_665 ?
O4W Zn1 Zn1 82.9(3) . 2_665 ?
O9 Zn1 Zn1 164.0(2) . 2_665 ?
N6 Zn1 Zn1 102.5(2) . 2_665 ?
O2W Zn2 O2W 180.0 2_456 . ?
O2W Zn2 O1W 89.5(2) 2_456 2_456 ?
O2W Zn2 O1W 90.5(2) . 2_456 ?
O2W Zn2 O1W 90.5(2) 2_456 . ?
O2W Zn2 O1W 89.5(2) . . ?
O1W Zn2 O1W 180.0 2_456 . ?
O2W Zn2 N2 90.3(2) 2_456 2_456 ?
O2W Zn2 N2 89.7(2) . 2_456 ?
O1W Zn2 N2 92.3(3) 2_456 2_456 ?
O1W Zn2 N2 87.7(3) . 2_456 ?
O2W Zn2 N2 89.7(2) 2_456 . ?
O2W Zn2 N2 90.3(2) . . ?
O1W Zn2 N2 87.7(3) 2_456 . ?
O1W Zn2 N2 92.3(3) . . ?
N2 Zn2 N2 180.0 2_456 . ?
O12 Mo1 O9 104.9(3) . . ?
O12 Mo1 O18 96.8(2) . . ?
O9 Mo1 O18 105.5(2) . . ?
O12 Mo1 O19 97.0(2) . . ?
O9 Mo1 O19 101.5(2) . . ?
O18 Mo1 O19 145.3(2) . . ?
O12 Mo1 O17 98.6(2) . . ?
O9 Mo1 O17 156.3(2) . . ?
O18 Mo1 O17 74.41(18) . . ?
O19 Mo1 O17 72.15(18) . . ?
O12 Mo1 O14 169.4(2) . 2_675 ?
O9 Mo1 O14 85.7(2) . 2_675 ?
O18 Mo1 O14 79.3(2) . 2_675 ?
O19 Mo1 O14 81.30(19) . 2_675 ?
O17 Mo1 O14 70.95(17) . 2_675 ?
O13 Mo2 O14 104.3(2) . . ?
O13 Mo2 O15 104.0(2) . 2_675 ?
O14 Mo2 O15 101.5(2) . 2_675 ?
O13 Mo2 O17 103.9(2) . . ?
O14 Mo2 O17 97.8(2) . . ?
O15 Mo2 O17 140.7(2) 2_675 . ?
O13 Mo2 O19 97.9(2) . . ?
O14 Mo2 O19 157.7(2) . . ?
O15 Mo2 O19 75.20(19) 2_675 . ?
O17 Mo2 O19 74.02(19) . . ?
O13 Mo2 O17 179.1(2) . 2_675 ?
O14 Mo2 O17 76.6(2) . 2_675 ?
O15 Mo2 O17 75.71(18) 2_675 2_675 ?
O17 Mo2 O17 75.9(2) . 2_675 ?
O19 Mo2 O17 81.27(17) . 2_675 ?
O16 Mo3 O8 105.6(3) . . ?
O16 Mo3 O7 96.5(2) . . ?
O8 Mo3 O7 99.5(2) . . ?
O16 Mo3 O18 100.0(2) . . ?
O8 Mo3 O18 96.7(2) . . ?
O7 Mo3 O18 152.7(2) . . ?
O16 Mo3 O17 89.5(2) . . ?
O8 Mo3 O17 163.7(2) . . ?
O7 Mo3 O17 84.43(19) . . ?
O18 Mo3 O17 74.20(19) . . ?
O16 Mo3 O15 161.4(2) . . ?
O8 Mo3 O15 92.1(2) . . ?
O7 Mo3 O15 74.45(19) . . ?
O18 Mo3 O15 83.19(19) . . ?
O17 Mo3 O15 73.59(17) . . ?
O10 Mo4 O6 106.6(3) . . ?
O10 Mo4 O7 103.5(2) . . ?
O6 Mo4 O7 101.7(2) . . ?
O10 Mo4 O19 90.7(2) . 2_675 ?
O6 Mo4 O19 155.5(2) . 2_675 ?
O7 Mo4 O19 90.6(2) . 2_675 ?
O10 Mo4 O15 160.4(2) . . ?
O6 Mo4 O15 92.4(2) . . ?
O7 Mo4 O15 77.09(19) . . ?
O19 Mo4 O15 69.63(18) 2_675 . ?
O10 Mo4 N5 93.4(3) . . ?
O6 Mo4 N5 84.4(2) . . ?
O7 Mo4 N5 159.4(2) . . ?
O19 Mo4 N5 77.2(2) 2_675 . ?
O15 Mo4 N5 83.1(2) . . ?
C19 C1 C18 118.9(9) . . ?
C19 C1 H1A 120.5 . . ?
C18 C1 H1A 120.5 . . ?
O4 C3 N3 122.7(9) . . ?
O4 C3 C7 119.9(9) . . ?
N3 C3 C7 117.4(8) . . ?
N6 C4 C9 123.7(9) . . ?
N6 C4 H4A 118.1 . . ?
C9 C4 H4A 118.1 . . ?
O20 C5 N1 122.5(10) . . ?
O20 C5 C15 120.9(9) . . ?
N1 C5 C15 116.5(9) . . ?
C8 C6 C23 120.0(7) 2_576 . ?
C8 C6 N4 120.3(8) 2_576 . ?
C23 C6 N4 119.7(8) . . ?
C16 C7 C26 117.4(9) . . ?
C16 C7 C3 126.1(9) . . ?
C26 C7 C3 116.4(9) . . ?
C6 C8 C23 119.4(8) 2_576 . ?
C6 C8 H8 120.3 2_576 . ?
C23 C8 H8 120.3 . . ?
C12 C9 C4 118.1(9) . . ?
C12 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
N2 C10 C13 123.7(10) . . ?
N2 C10 H10 118.1 . . ?
C13 C10 H10 118.1 . . ?
C19 C11 C14 118.2(8) . . ?
C19 C11 N1 118.1(8) . . ?
C14 C11 N1 123.6(8) . . ?
C9 C12 C15 120.0(9) . . ?
C9 C12 H12 120.0 . . ?
C15 C12 H12 120.0 . . ?
C26 C13 C10 118.0(10) . . ?
C26 C13 H13 121.0 . . ?
C10 C13 H13 121.0 . . ?
C20 C14 C11 120.3(9) . . ?
C20 C14 H14 119.9 . . ?
C11 C14 H14 119.9 . . ?
C12 C15 C17 117.4(9) . . ?
C12 C15 C5 125.5(8) . . ?
C17 C15 C5 117.1(8) . . ?
N2 C16 C7 123.7(8) . . ?
N2 C16 H16 118.1 . . ?
C7 C16 H16 118.1 . . ?
N6 C17 C15 123.0(9) . . ?
N6 C17 H17 118.5 . . ?
C15 C17 H17 118.5 . . ?
C20 C18 C1 119.5(8) . . ?
C20 C18 N3 117.3(8) . . ?
C1 C18 N3 123.0(8) . . ?
C1 C19 C11 121.9(8) . . ?
C1 C19 H19 119.0 . . ?
C11 C19 H19 119.0 . . ?
C14 C20 C18 121.1(8) . . ?
C14 C20 H20 119.4 . . ?
C18 C20 H20 119.4 . . ?
O5 C21 N4 121.7(7) . . ?
O5 C21 C24 119.5(7) . . ?
N4 C21 C24 118.8(7) . . ?
N5 C22 C27 122.8(7) . . ?
N5 C22 H22 118.6 . . ?
C27 C22 H22 118.6 . . ?
C6 C23 C8 120.6(8) . . ?
C6 C23 H23 119.7 . . ?
C8 C23 H23 119.7 . . ?
C28 C24 C25 118.3(7) . . ?
C28 C24 C21 116.4(7) . . ?
C25 C24 C21 125.3(7) . . ?
C24 C25 C27 118.0(8) . . ?
C24 C25 H25 121.0 . . ?
C27 C25 H25 121.0 . . ?
C13 C26 C7 119.4(11) . . ?
C13 C26 H26 120.3 . . ?
C7 C26 H26 120.3 . . ?
C22 C27 C25 119.4(8) . . ?
C22 C27 H27 120.3 . . ?
C25 C27 H27 120.3 . . ?
N5 C28 C24 123.9(7) . . ?
N5 C28 H28 118.0 . . ?
C24 C28 H28 118.0 . . ?
O11 C30 H30A 109.5 . . ?
O11 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O11 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 N1 C11 128.5(8) . . ?
C5 N1 H1 115.7 . . ?
C11 N1 H1 115.7 . . ?
C16 N2 C10 117.7(8) . . ?
C16 N2 Zn2 125.1(6) . . ?
C10 N2 Zn2 116.9(6) . . ?
C3 N3 C18 126.1(8) . . ?
C3 N3 H3 116.9 . . ?
C18 N3 H3 116.9 . . ?
C21 N4 C6 122.7(7) . . ?
C21 N4 H4 118.7 . . ?
C6 N4 H4 118.7 . . ?
C28 N5 C22 117.4(7) . . ?
C28 N5 Mo4 116.4(5) . . ?
C22 N5 Mo4 125.4(5) . . ?
C4 N6 C17 117.9(8) . . ?
C4 N6 Zn1 112.7(7) . . ?
C17 N6 Zn1 129.2(7) . . ?
Mo4 O7 Mo3 114.5(2) . . ?
Mo1 O9 Zn1 141.5(3) . . ?
C30 O11 Zn1 141.3(10) . . ?
Mo2 O14 Mo1 116.1(2) . 2_675 ?
Mo2 O15 Mo4 108.3(2) 2_675 . ?
Mo2 O15 Mo3 111.9(2) 2_675 . ?
Mo4 O15 Mo3 90.72(17) . . ?
Mo2 O17 Mo3 151.1(2) . . ?
Mo2 O17 Mo1 102.7(2) . . ?
Mo3 O17 Mo1 93.48(17) . . ?
Mo2 O17 Mo2 104.1(2) . 2_675 ?
Mo3 O17 Mo2 97.64(17) . 2_675 ?
Mo1 O17 Mo2 96.18(17) . 2_675 ?
Mo1 O18 Mo3 112.1(2) . . ?
Mo1 O19 Mo4 147.0(3) . 2_675 ?
Mo1 O19 Mo2 106.6(2) . . ?
Mo4 O19 Mo2 106.4(2) 2_675 . ?
Zn2 O1W H1WA 109.3 . . ?
Zn2 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 109.5 . . ?
Zn2 O2W H2WA 109.3 . . ?
Zn2 O2W H2WB 109.2 . . ?
H2WA O2W H2WB 109.5 . . ?
O3W O3W Zn1 135(2) 2_665 2_665 ?
O3W O3W Zn1 22.8(11) 2_665 . ?
Zn1 O3W Zn1 157.5(12) 2_665 . ?
O3W O3W H3WA 110.8 2_665 . ?
Zn1 O3W H3WA 75.1 2_665 . ?
Zn1 O3W H3WA 109.3 . . ?
O3W O3W H3WB 88.0 2_665 . ?
Zn1 O3W H3WB 50.2 2_665 . ?
Zn1 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 109.5 . . ?
Zn1 O4W H4WA 109.2 . . ?
Zn1 O4W H4WB 109.1 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C3 C7 C16 -150.6(12) . . . . ?
N3 C3 C7 C16 30.5(16) . . . . ?
O4 C3 C7 C26 26.5(17) . . . . ?
N3 C3 C7 C26 -152.3(11) . . . . ?
N6 C4 C9 C12 1.0(16) . . . . ?
C4 C9 C12 C15 -0.3(15) . . . . ?
N2 C10 C13 C26 0(2) . . . . ?
C19 C11 C14 C20 -0.9(15) . . . . ?
N1 C11 C14 C20 178.3(9) . . . . ?
C9 C12 C15 C17 -0.5(14) . . . . ?
C9 C12 C15 C5 177.4(9) . . . . ?
O20 C5 C15 C12 -179.2(10) . . . . ?
N1 C5 C15 C12 -0.8(14) . . . . ?
O20 C5 C15 C17 -1.2(14) . . . . ?
N1 C5 C15 C17 177.1(8) . . . . ?
C26 C7 C16 N2 0.2(16) . . . . ?
C3 C7 C16 N2 177.3(9) . . . . ?
C12 C15 C17 N6 0.7(14) . . . . ?
C5 C15 C17 N6 -177.4(9) . . . . ?
C19 C1 C18 C20 -1.1(15) . . . . ?
C19 C1 C18 N3 -176.6(9) . . . . ?
C18 C1 C19 C11 -0.3(15) . . . . ?
C14 C11 C19 C1 1.3(15) . . . . ?
N1 C11 C19 C1 -178.0(9) . . . . ?
C11 C14 C20 C18 -0.4(16) . . . . ?
C1 C18 C20 C14 1.5(15) . . . . ?
N3 C18 C20 C14 177.2(9) . . . . ?
C8 C6 C23 C8 0.5(16) 2_576 . . . ?
N4 C6 C23 C8 179.7(8) . . . . ?
C6 C8 C23 C6 -0.5(16) 2_576 . . . ?
O5 C21 C24 C28 -12.2(11) . . . . ?
N4 C21 C24 C28 167.2(7) . . . . ?
O5 C21 C24 C25 168.5(8) . . . . ?
N4 C21 C24 C25 -12.1(12) . . . . ?
C28 C24 C25 C27 -0.1(12) . . . . ?
C21 C24 C25 C27 179.1(8) . . . . ?
C10 C13 C26 C7 1(2) . . . . ?
C16 C7 C26 C13 -1.6(19) . . . . ?
C3 C7 C26 C13 -179.0(13) . . . . ?
N5 C22 C27 C25 -1.6(13) . . . . ?
C24 C25 C27 C22 2.6(12) . . . . ?
C25 C24 C28 N5 -3.6(12) . . . . ?
C21 C24 C28 N5 177.1(7) . . . . ?
O20 C5 N1 C11 4.3(16) . . . . ?
C15 C5 N1 C11 -174.1(8) . . . . ?
C19 C11 N1 C5 -169.7(9) . . . . ?
C14 C11 N1 C5 11.0(15) . . . . ?
C7 C16 N2 C10 1.3(14) . . . . ?
C7 C16 N2 Zn2 -172.6(8) . . . . ?
C13 C10 N2 C16 -1.5(18) . . . . ?
C13 C10 N2 Zn2 172.9(11) . . . . ?
O4 C3 N3 C18 0.2(17) . . . . ?
C7 C3 N3 C18 179.0(8) . . . . ?
C20 C18 N3 C3 150.1(10) . . . . ?
C1 C18 N3 C3 -34.3(14) . . . . ?
O5 C21 N4 C6 1.4(13) . . . . ?
C24 C21 N4 C6 -178.0(8) . . . . ?
C8 C6 N4 C21 -122.5(10) 2_576 . . . ?
C23 C6 N4 C21 58.4(13) . . . . ?
C24 C28 N5 C22 4.6(11) . . . . ?
C24 C28 N5 Mo4 -165.1(6) . . . . ?
C27 C22 N5 C28 -1.9(11) . . . . ?
C27 C22 N5 Mo4 166.8(6) . . . . ?
C9 C4 N6 C17 -0.9(15) . . . . ?
C9 C4 N6 Zn1 173.8(8) . . . . ?
C15 C17 N6 C4 0.0(14) . . . . ?
C15 C17 N6 Zn1 -173.7(7) . . . . ?
O10 Mo4 O7 Mo3 -175.7(3) . . . . ?
O6 Mo4 O7 Mo3 73.9(3) . . . . ?
O19 Mo4 O7 Mo3 -84.8(3) 2_675 . . . ?
O15 Mo4 O7 Mo3 -15.8(2) . . . . ?
N5 Mo4 O7 Mo3 -31.6(8) . . . . ?
O12 Mo1 O9 Zn1 -115.5(5) . . . . ?
O18 Mo1 O9 Zn1 142.9(5) . . . . ?
O19 Mo1 O9 Zn1 -15.0(6) . . . . ?
O17 Mo1 O9 Zn1 56.5(8) . . . . ?
O14 Mo1 O9 Zn1 65.2(5) 2_675 . . . ?
O13 Mo2 O14 Mo1 176.6(2) . . . 2_675 ?
O15 Mo2 O14 Mo1 68.8(3) 2_675 . . 2_675 ?
O17 Mo2 O14 Mo1 -76.8(3) . . . 2_675 ?
O19 Mo2 O14 Mo1 -10.3(7) . . . 2_675 ?
O17 Mo2 O14 Mo1 -3.3(2) 2_675 . . 2_675 ?

_refine_diff_density_max         1.922
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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 1411545'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H57 Co2 Mo8 N12 O39'
_chemical_formula_weight         2395.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.7021(8)
_cell_length_b                   13.3591(9)
_cell_length_c                   13.5639(9)
_cell_angle_alpha                106.1960(10)
_cell_angle_beta                 106.3980(10)
_cell_angle_gamma                97.1570(10)
_cell_volume                     1905.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3364
_cell_measurement_theta_min      2.5225
_cell_measurement_theta_max      27.728

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_F_000             1173
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.795
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10985
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6701
_reflns_number_gt                5310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+7.0984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6701
_refine_ls_number_parameters     548
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.54616(18) 0.62475(16) 0.06594(16) 0.0254(4) Uani 0.5 1 d D . P . .
Co2 Co -0.5000 0.0000 0.5000 0.0235(3) Uani 1 2 d S . P . .
Mo1 Mo 0.66357(5) 0.90532(5) 0.13020(4) 0.01696(15) Uani 1 1 d . . . . .
Mo2 Mo 0.60006(5) 0.99779(4) -0.07267(4) 0.01410(15) Uani 1 1 d . . . . .
Mo3 Mo 0.68678(5) 1.15660(5) 0.24766(5) 0.01855(16) Uani 1 1 d . . . . .
Mo4 Mo 0.53230(5) 0.72765(5) -0.17173(5) 0.01783(15) Uani 1 1 d . . . . .
C1 C 0.2517(15) 0.6225(14) -0.0795(12) 0.049(5) Uani 0.5 1 d D U P . .
H1A H 0.2686 0.6057 -0.1468 0.073 Uiso 0.5 1 calc R U P . .
H1B H 0.2044 0.6764 -0.0759 0.073 Uiso 0.5 1 calc R U P . .
H1C H 0.2067 0.5594 -0.0756 0.073 Uiso 0.5 1 calc R U P . .
C2 C 0.2140(7) 0.5089(7) 0.5887(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.2783 0.5639 0.6389 0.046 Uiso 1 1 calc R U . . .
C3 C -0.0463(8) 0.3063(7) 0.6712(8) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.1095(8) 0.3943(7) 0.4050(7) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.1021 0.3714 0.3317 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5180(8) 0.6372(7) 0.4322(7) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.5184 0.6466 0.5029 0.052 Uiso 1 1 calc R U . . .
C6 C -0.1564(8) 0.2507(7) 0.6862(7) 0.042(2) Uani 1 1 d . . . . .
C7 C 0.0255(8) 0.3463(7) 0.4419(7) 0.042(2) Uani 1 1 d . . . . .
H7 H -0.0388 0.2910 0.3919 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2053(7) 0.4777(6) 0.4804(7) 0.0338(19) Uani 1 1 d . . . . .
C9 C -0.3522(10) 0.1558(8) 0.7234(7) 0.056(3) Uani 1 1 d . . . . .
H9 H -0.4198 0.1247 0.7362 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4155(7) 0.5798(6) 0.3446(6) 0.0327(18) Uani 1 1 d . . . . .
C11 C 0.9885(6) 0.9675(7) -0.4144(6) 0.0308(18) Uani 1 1 d . . . . .
C12 C 0.8263(6) 0.7885(6) -0.0685(6) 0.0266(16) Uani 1 1 d . . . . .
H12 H 0.8141 0.7622 -0.0148 0.032 Uiso 1 1 calc R U . . .
C13 C -0.2551(7) 0.1795(6) 0.6053(6) 0.0302(17) Uani 1 1 d . . . . .
H13 H -0.2554 0.1637 0.5340 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8633(6) 0.8642(6) -0.2264(6) 0.0237(16) Uani 1 1 d . . . . .
C15 C -0.2570(13) 0.2258(10) 0.8108(8) 0.092(5) Uani 1 1 d . . . . .
H15 H -0.2601 0.2403 0.8810 0.110 Uiso 1 1 calc R U . . .
C17 C 0.1296(7) 0.4606(7) 0.6248(7) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.1368 0.4833 0.6981 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6194(8) 0.6804(7) 0.4138(7) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.6893 0.7193 0.4722 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6173(8) 0.6660(7) 0.3099(7) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.6869 0.6963 0.2992 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2999(8) 0.5237(7) 0.3522(7) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.0340(7) 0.3776(6) 0.5496(7) 0.0338(19) Uani 1 1 d . . . . .
C22 C 0.8684(6) 0.9018(6) -0.3184(6) 0.0217(15) Uani 1 1 d . . . . .
C23 C 0.4224(8) 0.5693(8) 0.2419(7) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.3540 0.5308 0.1818 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9616(6) 0.8789(6) -0.1345(6) 0.0289(17) Uani 1 1 d . . . . .
H24 H 1.0388 0.9150 -0.1261 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7508(6) 0.8107(6) -0.2343(6) 0.0210(15) Uani 1 1 d . . . . .
H25 H 0.6855 0.7978 -0.2976 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9430(6) 0.8388(7) -0.0553(6) 0.0322(18) Uani 1 1 d . . . . .
H26 H 1.0081 0.8457 0.0061 0.039 Uiso 1 1 calc R U . . .
C27 C -0.1597(12) 0.2729(9) 0.7936(8) 0.078(4) Uani 1 1 d . . . . .
H27 H -0.0946 0.3199 0.8520 0.093 Uiso 1 1 calc R U . . .
C28 C 0.9367(7) 0.8988(7) -0.5198(6) 0.0346(19) Uani 1 1 d . . . . .
H28 H 0.8937 0.8303 -0.5332 0.041 Uiso 1 1 calc R U . . .
C29 C 1.0523(6) 1.0695(7) -0.3945(6) 0.0313(18) Uani 1 1 d . . . . .
H29 H 1.0876 1.1164 -0.3235 0.038 Uiso 1 1 calc R U . . .
N1 N 0.7305(5) 0.7764(4) -0.1562(4) 0.0190(12) Uani 1 1 d . . . . .
N2 N -0.0599(6) 0.3240(5) 0.5773(6) 0.0376(17) Uani 1 1 d . . . . .
H2 H -0.1315 0.3012 0.5288 0.045 Uiso 1 1 calc R U . . .
N3 N 0.2980(6) 0.5292(6) 0.4518(5) 0.0385(17) Uani 1 1 d . . . . .
H3 H 0.3612 0.5692 0.5052 0.046 Uiso 1 1 calc R U . . .
N4 N 0.9753(5) 0.9349(6) -0.3263(5) 0.0338(16) Uani 1 1 d . . . . .
H4 H 1.0403 0.9368 -0.2757 0.041 Uiso 1 1 calc R U . . .
N5 N -0.3517(6) 0.1310(5) 0.6226(5) 0.0332(15) Uani 1 1 d . . . . .
N6 N 0.5219(7) 0.6115(6) 0.2239(6) 0.0468(19) Uani 1 1 d . . . . .
O1 O 0.2137(6) 0.4742(6) 0.2678(5) 0.066(2) Uani 1 1 d . . . . .
O2 O 0.0539(7) 0.3328(7) 0.7450(6) 0.086(3) Uani 1 1 d . . . . .
O3 O 0.7719(4) 0.8987(5) -0.3894(4) 0.0389(14) Uani 1 1 d . . . . .
O4 O 0.7100(5) 1.2259(4) 0.3810(4) 0.0289(12) Uani 1 1 d . . . . .
O5 O 0.8275(4) 1.1746(4) 0.2338(4) 0.0288(12) Uani 1 1 d . . . . .
O6 O 0.6278(4) 1.2618(4) 0.1802(4) 0.0207(10) Uani 1 1 d . . . . .
O7 O 0.6724(4) 1.0145(4) 0.2624(3) 0.0202(10) Uani 1 1 d . . . . .
O8 O 0.6109(4) 1.0423(4) 0.0794(3) 0.0155(9) Uani 1 1 d . . . . .
O9 O 0.8148(4) 0.9347(4) 0.1452(4) 0.0286(12) Uani 1 1 d . . . . .
O10 O 0.4585(4) 0.8979(4) 0.1060(4) 0.0192(10) Uani 1 1 d . . . . .
O11 O 0.6402(5) 0.7868(4) 0.1540(4) 0.0297(12) Uani 1 1 d . . . . .
O12 O 0.6020(4) 0.8578(4) -0.0269(3) 0.0166(9) Uani 1 1 d . . . . .
O13 O 0.7461(4) 1.0243(4) -0.0686(4) 0.0242(11) Uani 1 1 d . . . . .
O14 O 0.5203(4) 0.8814(4) -0.2066(3) 0.0177(10) Uani 1 1 d . . . . .
O15 O 0.5145(4) 0.6593(4) -0.3037(4) 0.0284(12) Uani 1 1 d . . . . .
O16 O 0.5601(5) 0.6406(4) -0.1010(4) 0.0335(13) Uani 1 1 d . . . . .
O17 O 0.3737(11) 0.6647(11) 0.0173(10) 0.054(3) Uani 0.5 1 d D U P . .
O1W O 0.7221(10) 0.5891(9) 0.0919(9) 0.045(3) Uani 0.5 1 d . . P . .
H1WA H 0.7696 0.6214 0.1677 0.054 Uiso 0.5 1 d R U P . .
H1WB H 0.7134 0.5130 0.0714 0.054 Uiso 0.5 1 d R U P . .
O2W O 0.4650(12) 0.4731(9) -0.0290(9) 0.051(3) Uani 0.5 1 d D U P . .
H2WA H 0.4449 0.4384 0.0096 0.062 Uiso 0.5 1 d R U P . .
H2WB H 0.5147 0.4448 -0.0568 0.062 Uiso 0.5 1 d R U P . .
O3W O -0.3684(5) -0.0502(4) 0.4280(4) 0.0342(13) Uani 1 1 d . . . . .
H3WA H -0.2953 -0.0477 0.4840 0.041 Uiso 1 1 d R U . . .
H3WB H -0.3500 -0.0033 0.3896 0.041 Uiso 1 1 d R U . . .
O4W O -0.5407(5) 0.0951(5) 0.4022(4) 0.0336(13) Uani 1 1 d . . . . .
H4WA H -0.5304 0.0621 0.3336 0.040 Uiso 1 1 d R U . . .
H4WB H -0.6238 0.1022 0.3902 0.040 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2W 1.238(11) 2_665 ?
Co1 O2W 2.010(10) . ?
Co1 O17 2.122(12) . ?
Co1 O1W 2.125(11) . ?
Co1 O11 2.132(6) . ?
Co1 N6 2.291(8) . ?
Co1 O16 2.380(5) . ?
Co2 O4W 2.083(5) . ?
Co2 O4W 2.083(5) 2_456 ?
Co2 O3W 2.126(5) . ?
Co2 O3W 2.126(5) 2_456 ?
Co2 N5 2.198(6) 2_456 ?
Co2 N5 2.198(6) . ?
Mo1 O9 1.705(5) . ?
Mo1 O11 1.706(5) . ?
Mo1 O12 1.931(4) . ?
Mo1 O7 1.937(4) . ?
Mo1 O8 2.225(4) . ?
Mo1 O10 2.314(4) . ?
Mo2 O13 1.683(4) . ?
Mo2 O10 1.740(5) 2_675 ?
Mo2 O14 1.922(4) . ?
Mo2 O8 1.943(4) . ?
Mo2 O12 2.129(4) . ?
Mo2 O8 2.430(4) 2_675 ?
Mo3 O5 1.704(5) . ?
Mo3 O4 1.712(5) . ?
Mo3 O7 1.956(5) . ?
Mo3 O6 1.972(5) . ?
Mo3 O8 2.214(4) . ?
Mo3 O14 2.284(4) 2_675 ?
Mo4 O15 1.707(5) . ?
Mo4 O16 1.709(5) . ?
Mo4 O6 1.869(4) 2_675 ?
Mo4 O12 2.093(4) . ?
Mo4 O14 2.245(5) . ?
Mo4 N1 2.263(5) . ?
C1 O17 1.552(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C8 1.380(11) . ?
C2 C17 1.386(11) . ?
C2 H2A 0.9300 . ?
C3 O2 1.240(10) . ?
C3 N2 1.330(11) . ?
C3 C6 1.499(12) . ?
C4 C7 1.388(12) . ?
C4 C8 1.397(11) . ?
C4 H4A 0.9300 . ?
C5 C18 1.371(12) . ?
C5 C10 1.377(11) . ?
C5 H5 0.9300 . ?
C6 C13 1.368(11) . ?
C6 C27 1.416(13) . ?
C7 C21 1.374(12) . ?
C7 H7 0.9300 . ?
C8 N3 1.414(10) . ?
C9 N5 1.315(10) . ?
C9 C15 1.378(14) . ?
C9 H9 0.9300 . ?
C10 C23 1.388(12) . ?
C10 C20 1.507(12) . ?
C11 C28 1.376(11) . ?
C11 C29 1.384(11) . ?
C11 N4 1.421(9) . ?
C12 N1 1.339(9) . ?
C12 C26 1.384(10) . ?
C12 H12 0.9300 . ?
C13 N5 1.344(9) . ?
C13 H13 0.9300 . ?
C14 C25 1.377(9) . ?
C14 C24 1.383(10) . ?
C14 C22 1.483(9) . ?
C15 C27 1.341(16) . ?
C15 H15 0.9300 . ?
C17 C21 1.392(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(11) . ?
C18 H18 0.9300 . ?
C19 N6 1.314(11) . ?
C19 H19 0.9300 . ?
C20 O1 1.235(10) . ?
C20 N3 1.340(11) . ?
C21 N2 1.431(10) . ?
C22 O3 1.248(8) . ?
C22 N4 1.319(9) . ?
C23 N6 1.344(12) . ?
C23 H23 0.9300 . ?
C24 C26 1.382(10) . ?
C24 H24 0.9300 . ?
C25 N1 1.331(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.376(10) 2_774 ?
C28 H28 0.9300 . ?
C29 C28 1.376(10) 2_774 ?
C29 H29 0.9300 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
O6 Mo4 1.869(4) 2_675 ?
O8 Mo2 2.430(4) 2_675 ?
O10 Mo2 1.740(5) 2_675 ?
O14 Mo3 2.284(4) 2_675 ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O2W O2W 0.990(19) 2_665 ?
O2W Co1 1.238(11) 2_665 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.9600 . ?
O3W H3WB 0.9600 . ?
O4W H4WA 0.9600 . ?
O4W H4WB 0.9600 . ?

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
O2W Co1 O2W 22.7(10) 2_665 . ?
O2W Co1 O17 110.0(7) 2_665 . ?
O2W Co1 O17 88.0(6) . . ?
O2W Co1 O1W 70.7(7) 2_665 . ?
O2W Co1 O1W 91.5(5) . . ?
O17 Co1 O1W 170.8(5) . . ?
O2W Co1 O11 156.5(6) 2_665 . ?
O2W Co1 O11 174.1(4) . . ?
O17 Co1 O11 93.5(4) . . ?
O1W Co1 O11 86.1(3) . . ?
O2W Co1 N6 91.2(6) 2_665 . ?
O2W Co1 N6 97.6(4) . . ?
O17 Co1 N6 91.7(4) . . ?
O1W Co1 N6 97.5(4) . . ?
O11 Co1 N6 88.1(2) . . ?
O2W Co1 O16 89.8(6) 2_665 . ?
O2W Co1 O16 82.2(4) . . ?
O17 Co1 O16 85.1(4) . . ?
O1W Co1 O16 85.8(4) . . ?
O11 Co1 O16 92.2(2) . . ?
N6 Co1 O16 176.7(2) . . ?
O4W Co2 O4W 180.0 . 2_456 ?
O4W Co2 O3W 90.4(2) . . ?
O4W Co2 O3W 89.6(2) 2_456 . ?
O4W Co2 O3W 89.6(2) . 2_456 ?
O4W Co2 O3W 90.4(2) 2_456 2_456 ?
O3W Co2 O3W 180.0 . 2_456 ?
O4W Co2 N5 89.4(2) . 2_456 ?
O4W Co2 N5 90.6(2) 2_456 2_456 ?
O3W Co2 N5 92.8(2) . 2_456 ?
O3W Co2 N5 87.2(2) 2_456 2_456 ?
O4W Co2 N5 90.6(2) . . ?
O4W Co2 N5 89.4(2) 2_456 . ?
O3W Co2 N5 87.2(2) . . ?
O3W Co2 N5 92.8(2) 2_456 . ?
N5 Co2 N5 180.0 2_456 . ?
O9 Mo1 O11 105.3(2) . . ?
O9 Mo1 O12 97.1(2) . . ?
O11 Mo1 O12 101.0(2) . . ?
O9 Mo1 O7 96.7(2) . . ?
O11 Mo1 O7 105.8(2) . . ?
O12 Mo1 O7 145.23(19) . . ?
O9 Mo1 O8 98.1(2) . . ?
O11 Mo1 O8 156.3(2) . . ?
O12 Mo1 O8 72.11(17) . . ?
O7 Mo1 O8 74.46(17) . . ?
O9 Mo1 O10 168.8(2) . . ?
O11 Mo1 O10 85.8(2) . . ?
O12 Mo1 O10 81.43(17) . . ?
O7 Mo1 O10 78.88(17) . . ?
O8 Mo1 O10 70.84(15) . . ?
O13 Mo2 O10 104.2(2) . 2_675 ?
O13 Mo2 O14 103.9(2) . . ?
O10 Mo2 O14 101.0(2) 2_675 . ?
O13 Mo2 O8 104.2(2) . . ?
O10 Mo2 O8 98.04(19) 2_675 . ?
O14 Mo2 O8 140.78(19) . . ?
O13 Mo2 O12 98.4(2) . . ?
O10 Mo2 O12 157.31(18) 2_675 . ?
O14 Mo2 O12 75.22(17) . . ?
O8 Mo2 O12 74.06(17) . . ?
O13 Mo2 O8 179.5(2) . 2_675 ?
O10 Mo2 O8 76.25(17) 2_675 2_675 ?
O14 Mo2 O8 75.60(16) . 2_675 ?
O8 Mo2 O8 76.10(17) . 2_675 ?
O12 Mo2 O8 81.17(15) . 2_675 ?
O5 Mo3 O4 105.2(2) . . ?
O5 Mo3 O7 100.3(2) . . ?
O4 Mo3 O7 96.5(2) . . ?
O5 Mo3 O6 96.3(2) . . ?
O4 Mo3 O6 99.5(2) . . ?
O7 Mo3 O6 152.97(18) . . ?
O5 Mo3 O8 89.6(2) . . ?
O4 Mo3 O8 163.9(2) . . ?
O7 Mo3 O8 74.36(17) . . ?
O6 Mo3 O8 84.60(17) . . ?
O5 Mo3 O14 161.4(2) . 2_675 ?
O4 Mo3 O14 92.3(2) . 2_675 ?
O7 Mo3 O14 83.31(17) . 2_675 ?
O6 Mo3 O14 74.48(17) . 2_675 ?
O8 Mo3 O14 73.68(15) . 2_675 ?
O15 Mo4 O16 106.6(3) . . ?
O15 Mo4 O6 101.8(2) . 2_675 ?
O16 Mo4 O6 103.0(2) . 2_675 ?
O15 Mo4 O12 155.1(2) . . ?
O16 Mo4 O12 90.8(2) . . ?
O6 Mo4 O12 91.07(18) 2_675 . ?
O15 Mo4 O14 92.3(2) . . ?
O16 Mo4 O14 160.4(2) . . ?
O6 Mo4 O14 77.35(18) 2_675 . ?
O12 Mo4 O14 69.57(16) . . ?
O15 Mo4 N1 84.2(2) . . ?
O16 Mo4 N1 93.6(2) . . ?
O6 Mo4 N1 159.7(2) 2_675 . ?
O12 Mo4 N1 76.89(18) . . ?
O14 Mo4 N1 83.05(18) . . ?
O17 C1 H1A 109.5 . . ?
O17 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O17 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C2 C17 122.0(7) . . ?
C8 C2 H2A 119.0 . . ?
C17 C2 H2A 119.0 . . ?
O2 C3 N2 122.2(9) . . ?
O2 C3 C6 119.7(8) . . ?
N2 C3 C6 118.1(7) . . ?
C7 C4 C8 118.6(8) . . ?
C7 C4 H4A 120.7 . . ?
C8 C4 H4A 120.7 . . ?
C18 C5 C10 119.1(8) . . ?
C18 C5 H5 120.4 . . ?
C10 C5 H5 120.4 . . ?
C13 C6 C27 116.3(8) . . ?
C13 C6 C3 126.0(8) . . ?
C27 C6 C3 117.7(8) . . ?
C21 C7 C4 122.3(7) . . ?
C21 C7 H7 118.9 . . ?
C4 C7 H7 118.9 . . ?
C2 C8 C4 119.1(8) . . ?
C2 C8 N3 117.9(7) . . ?
C4 C8 N3 122.9(8) . . ?
N5 C9 C15 122.9(9) . . ?
N5 C9 H9 118.5 . . ?
C15 C9 H9 118.5 . . ?
C5 C10 C23 116.9(8) . . ?
C5 C10 C20 125.0(8) . . ?
C23 C10 C20 118.1(7) . . ?
C28 C11 C29 119.6(7) . . ?
C28 C11 N4 120.5(7) . . ?
C29 C11 N4 119.9(7) . . ?
N1 C12 C26 122.1(6) . . ?
N1 C12 H12 119.0 . . ?
C26 C12 H12 119.0 . . ?
N5 C13 C6 124.0(7) . . ?
N5 C13 H13 118.0 . . ?
C6 C13 H13 118.0 . . ?
C25 C14 C24 118.2(7) . . ?
C25 C14 C22 116.5(6) . . ?
C24 C14 C22 125.2(6) . . ?
C27 C15 C9 119.3(9) . . ?
C27 C15 H15 120.3 . . ?
C9 C15 H15 120.3 . . ?
C2 C17 C21 118.9(8) . . ?
C2 C17 H17 120.6 . . ?
C21 C17 H17 120.6 . . ?
C19 C18 C5 119.7(8) . . ?
C19 C18 H18 120.1 . . ?
C5 C18 H18 120.1 . . ?
N6 C19 C18 123.2(8) . . ?
N6 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
O1 C20 N3 123.6(9) . . ?
O1 C20 C10 119.2(8) . . ?
N3 C20 C10 117.1(7) . . ?
C7 C21 C17 119.2(8) . . ?
C7 C21 N2 117.1(7) . . ?
C17 C21 N2 123.7(8) . . ?
O3 C22 N4 120.5(6) . . ?
O3 C22 C14 120.0(6) . . ?
N4 C22 C14 119.5(6) . . ?
N6 C23 C10 124.0(8) . . ?
N6 C23 H23 118.0 . . ?
C10 C23 H23 118.0 . . ?
C26 C24 C14 118.8(7) . . ?
C26 C24 H24 120.6 . . ?
C14 C24 H24 120.6 . . ?
N1 C25 C14 123.5(6) . . ?
N1 C25 H25 118.2 . . ?
C14 C25 H25 118.2 . . ?
C24 C26 C12 119.2(6) . . ?
C24 C26 H26 120.4 . . ?
C12 C26 H26 120.4 . . ?
C15 C27 C6 119.8(9) . . ?
C15 C27 H27 120.1 . . ?
C6 C27 H27 120.1 . . ?
C11 C28 C29 120.7(8) . 2_774 ?
C11 C28 H28 119.6 . . ?
C29 C28 H28 119.6 2_774 . ?
C28 C29 C11 119.6(7) 2_774 . ?
C28 C29 H29 120.2 2_774 . ?
C11 C29 H29 120.2 . . ?
C25 N1 C12 118.0(6) . . ?
C25 N1 Mo4 116.0(4) . . ?
C12 N1 Mo4 125.2(4) . . ?
C3 N2 C21 125.8(7) . . ?
C3 N2 H2 117.1 . . ?
C21 N2 H2 117.1 . . ?
C20 N3 C8 128.3(7) . . ?
C20 N3 H3 115.9 . . ?
C8 N3 H3 115.9 . . ?
C22 N4 C11 123.2(6) . . ?
C22 N4 H4 118.4 . . ?
C11 N4 H4 118.4 . . ?
C9 N5 C13 117.7(7) . . ?
C9 N5 Co2 116.4(6) . . ?
C13 N5 Co2 125.5(5) . . ?
C19 N6 C23 117.1(8) . . ?
C19 N6 Co1 112.3(6) . . ?
C23 N6 Co1 130.0(6) . . ?
Mo4 O6 Mo3 114.2(2) 2_675 . ?
Mo1 O7 Mo3 112.1(2) . . ?
Mo2 O8 Mo3 151.6(2) . . ?
Mo2 O8 Mo1 102.67(19) . . ?
Mo3 O8 Mo1 93.36(15) . . ?
Mo2 O8 Mo2 103.90(17) . 2_675 ?
Mo3 O8 Mo2 97.45(15) . 2_675 ?
Mo1 O8 Mo2 96.09(16) . 2_675 ?
Mo2 O10 Mo1 116.7(2) 2_675 . ?
Mo1 O11 Co1 138.6(3) . . ?
Mo1 O12 Mo4 146.9(2) . . ?
Mo1 O12 Mo2 106.7(2) . . ?
Mo4 O12 Mo2 106.42(18) . . ?
Mo2 O14 Mo4 108.30(19) . . ?
Mo2 O14 Mo3 112.03(19) . 2_675 ?
Mo4 O14 Mo3 90.87(16) . 2_675 ?
Mo4 O16 Co1 137.1(3) . . ?
C1 O17 Co1 138.8(11) . . ?
Co1 O1W H1WA 109.1 . . ?
Co1 O1W H1WB 109.1 . . ?
H1WA O1W H1WB 109.5 . . ?
O2W O2W Co1 128(2) 2_665 2_665 ?
O2W O2W Co1 28.8(13) 2_665 . ?
Co1 O2W Co1 157.3(10) 2_665 . ?
O2W O2W H2WA 98.0 2_665 . ?
Co1 O2W H2WA 65.2 2_665 . ?
Co1 O2W H2WA 109.1 . . ?
O2W O2W H2WB 89.2 2_665 . ?
Co1 O2W H2WB 56.9 2_665 . ?
Co1 O2W H2WB 109.2 . . ?
H2WA O2W H2WB 109.5 . . ?
Co2 O3W H3WA 109.3 . . ?
Co2 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
Co2 O4W H4WA 109.2 . . ?
Co2 O4W H4WB 109.4 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C3 C6 C13 -150.9(10) . . . . ?
N2 C3 C6 C13 28.0(15) . . . . ?
O2 C3 C6 C27 29.0(15) . . . . ?
N2 C3 C6 C27 -152.2(10) . . . . ?
C8 C4 C7 C21 -0.4(14) . . . . ?
C17 C2 C8 C4 -0.7(13) . . . . ?
C17 C2 C8 N3 -177.9(8) . . . . ?
C7 C4 C8 C2 0.6(13) . . . . ?
C7 C4 C8 N3 177.7(8) . . . . ?
C18 C5 C10 C23 0.1(13) . . . . ?
C18 C5 C10 C20 177.0(8) . . . . ?
C27 C6 C13 N5 -0.2(14) . . . . ?
C3 C6 C13 N5 179.6(8) . . . . ?
N5 C9 C15 C27 1(2) . . . . ?
C8 C2 C17 C21 0.6(13) . . . . ?
C10 C5 C18 C19 0.0(15) . . . . ?
C5 C18 C19 N6 -0.3(15) . . . . ?
C5 C10 C20 O1 -179.8(9) . . . . ?
C23 C10 C20 O1 -2.9(13) . . . . ?
C5 C10 C20 N3 -1.0(13) . . . . ?
C23 C10 C20 N3 175.9(8) . . . . ?
C4 C7 C21 C17 0.4(14) . . . . ?
C4 C7 C21 N2 178.4(8) . . . . ?
C2 C17 C21 C7 -0.4(13) . . . . ?
C2 C17 C21 N2 -178.3(8) . . . . ?
C25 C14 C22 O3 10.7(10) . . . . ?
C24 C14 C22 O3 -169.2(7) . . . . ?
C25 C14 C22 N4 -167.1(7) . . . . ?
C24 C14 C22 N4 13.0(11) . . . . ?
C5 C10 C23 N6 0.0(14) . . . . ?
C20 C10 C23 N6 -177.1(8) . . . . ?
C25 C14 C24 C26 0.4(11) . . . . ?
C22 C14 C24 C26 -179.7(7) . . . . ?
C24 C14 C25 N1 3.0(11) . . . . ?
C22 C14 C25 N1 -176.9(6) . . . . ?
C14 C24 C26 C12 -2.1(12) . . . . ?
N1 C12 C26 C24 0.6(12) . . . . ?
C9 C15 C27 C6 0(2) . . . . ?
C13 C6 C27 C15 -0.9(18) . . . . ?
C3 C6 C27 C15 179.3(12) . . . . ?
C29 C11 C28 C29 0.1(13) . . . 2_774 ?
N4 C11 C28 C29 179.1(7) . . . 2_774 ?
C28 C11 C29 C28 -0.1(13) . . . 2_774 ?
N4 C11 C29 C28 -179.1(7) . . . 2_774 ?
C14 C25 N1 C12 -4.5(10) . . . . ?
C14 C25 N1 Mo4 165.7(6) . . . . ?
C26 C12 N1 C25 2.7(11) . . . . ?
C26 C12 N1 Mo4 -166.6(6) . . . . ?
O2 C3 N2 C21 -2.5(16) . . . . ?
C6 C3 N2 C21 178.7(8) . . . . ?
C7 C21 N2 C3 149.3(9) . . . . ?
C17 C21 N2 C3 -32.8(13) . . . . ?
O1 C20 N3 C8 3.8(14) . . . . ?
C10 C20 N3 C8 -175.0(8) . . . . ?
C2 C8 N3 C20 -169.4(8) . . . . ?
C4 C8 N3 C20 13.4(13) . . . . ?
O3 C22 N4 C11 -0.8(12) . . . . ?
C14 C22 N4 C11 177.0(7) . . . . ?
C28 C11 N4 C22 -57.5(11) . . . . ?
C29 C11 N4 C22 121.5(8) . . . . ?
C15 C9 N5 C13 -2.2(16) . . . . ?
C15 C9 N5 Co2 171.1(10) . . . . ?
C6 C13 N5 C9 1.8(13) . . . . ?
C6 C13 N5 Co2 -170.9(7) . . . . ?
C18 C19 N6 C23 0.4(14) . . . . ?
C18 C19 N6 Co1 172.4(8) . . . . ?
C10 C23 N6 C19 -0.3(14) . . . . ?
C10 C23 N6 Co1 -170.5(7) . . . . ?
O9 Mo1 O11 Co1 -112.2(4) . . . . ?
O12 Mo1 O11 Co1 -11.5(5) . . . . ?
O7 Mo1 O11 Co1 146.1(4) . . . . ?
O8 Mo1 O11 Co1 58.9(7) . . . . ?
O10 Mo1 O11 Co1 68.9(4) . . . . ?
O15 Mo4 O16 Co1 -159.2(4) . . . . ?
O6 Mo4 O16 Co1 -52.5(4) 2_675 . . . ?
O12 Mo4 O16 Co1 38.8(4) . . . . ?
O14 Mo4 O16 Co1 36.3(9) . . . . ?
N1 Mo4 O16 Co1 115.7(4) . . . . ?

_refine_diff_density_max         2.688
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.163

