# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1436358'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Mo4 N6 O17 Zn'
_chemical_formula_weight         995.51

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8239(10)
_cell_length_b                   11.5351(12)
_cell_length_c                   12.3691(13)
_cell_angle_alpha                91.417(2)
_cell_angle_beta                 102.778(2)
_cell_angle_gamma                96.494(2)
_cell_volume                     1356.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_T_max  0.5695
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9934
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.22
_reflns_number_total             6640
_reflns_number_gt                4402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    costr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6640
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.13431(5) 0.55711(4) 0.11585(4) 0.01723(11) Uani 1 1 d . . .
Zn1 Zn -0.41404(7) 0.20698(5) 0.27063(5) 0.02573(16) Uani 1 1 d . . .
O1W O -0.5432(4) 0.2683(3) 0.1248(3) 0.0332(10) Uani 1 1 d . . .
H1WA H -0.4905 0.3041 0.0875 0.040 Uiso 1 1 d R . .
H1WB H -0.6273 0.2833 0.0978 0.040 Uiso 1 1 d R . .
N1 N -0.4036(5) 0.0569(4) 0.1872(4) 0.0226(10) Uani 1 1 d . . .
O1 O -0.2899(4) 0.1826(3) 0.4353(3) 0.0284(9) Uani 1 1 d . . .
C1 C 0.0198(6) 0.1829(5) 0.6054(5) 0.0388(16) Uani 1 1 d . . .
H1A H 0.0756 0.2585 0.6099 0.047 Uiso 1 1 calc R . .
H1B H -0.0143 0.1586 0.5275 0.047 Uiso 1 1 calc R . .
Mo2 Mo -0.06437(5) 0.36807(4) 0.25359(4) 0.02014(11) Uani 1 1 d . . .
O2 O -0.5888(4) 0.0890(3) 0.3102(3) 0.0297(9) Uani 1 1 d . . .
N2 N -0.3853(5) -0.0899(4) 0.0784(4) 0.0330(12) Uani 1 1 d . . .
H2B H -0.3548 -0.1307 0.0317 0.040 Uiso 1 1 calc R . .
C2 C -0.4497(6) 0.4715(5) 0.3273(5) 0.0319(14) Uani 1 1 d . . .
H2A H -0.5089 0.4892 0.2617 0.038 Uiso 1 1 calc R . .
O2W O -0.3649(13) 0.7853(6) 0.4942(10) 0.271(8) Uani 1 1 d . . .
H2WA H -0.4368 0.7968 0.4469 0.325 Uiso 1 1 d R . .
H2WB H -0.3723 0.8209 0.5520 0.325 Uiso 1 1 d R . .
Mo3 Mo -0.23281(5) 0.54997(4) 0.09331(4) 0.02119(12) Uani 1 1 d . . .
N3 N -0.4148(5) 0.3669(4) 0.3507(4) 0.0268(11) Uani 1 1 d . . .
C3 C -0.3094(6) 0.4926(5) 0.4925(5) 0.0332(14) Uani 1 1 d . . .
H3A H -0.2555 0.5248 0.5603 0.040 Uiso 1 1 calc R . .
Mo4 Mo -0.03175(5) 0.74057(4) -0.03692(4) 0.02062(12) Uani 1 1 d . . .
N4 N -0.3884(5) 0.5492(4) 0.4111(4) 0.0373(13) Uani 1 1 d . . .
H4C H -0.3976 0.6225 0.4130 0.045 Uiso 1 1 calc R . .
C4 C 0.1133(7) 0.0939(6) 0.6633(6) 0.0504(19) Uani 1 1 d . . .
H4A H 0.1811 0.0790 0.6199 0.060 Uiso 1 1 calc R . .
H4B H 0.1650 0.1268 0.7356 0.060 Uiso 1 1 calc R . .
N5 N -0.1893(5) 0.2803(4) 0.6006(4) 0.0247(10) Uani 1 1 d . . .
H5A H -0.1902 0.3431 0.6392 0.030 Uiso 1 1 calc R . .
C5 C -0.6019(5) -0.0110(4) 0.2637(4) 0.0209(11) Uani 1 1 d . . .
O6 O -0.2196(4) 0.2752(3) 0.2207(3) 0.0267(9) Uani 1 1 d . . .
N6 N -0.7002(5) -0.0968(4) 0.2736(4) 0.0275(11) Uani 1 1 d . . .
H6B H -0.6967 -0.1654 0.2465 0.033 Uiso 1 1 calc R . .
C6 C -0.4931(6) -0.1264(5) 0.1267(5) 0.0306(14) Uani 1 1 d . . .
H6A H -0.5472 -0.1991 0.1164 0.037 Uiso 1 1 calc R . .
O7 O -0.3709(4) 0.4419(3) 0.0588(3) 0.0325(10) Uani 1 1 d . . .
C7 C -0.8149(6) -0.0792(5) 0.3291(5) 0.0318(14) Uani 1 1 d . . .
H7A H -0.7729 -0.0425 0.4030 0.038 Uiso 1 1 calc R . .
O8 O -0.3043(4) 0.6719(3) 0.1189(4) 0.0395(11) Uani 1 1 d . . .
C8 C -0.5055(6) -0.0338(4) 0.1938(4) 0.0222(12) Uani 1 1 d . . .
O9 O -0.1637(4) 0.8221(3) -0.0280(4) 0.0363(10) Uani 1 1 d . . .
C9 C -0.3252(6) 0.3784(5) 0.4545(4) 0.0225(12) Uani 1 1 d . . .
C10 C -0.9125(6) 0.0018(5) 0.2657(5) 0.0340(14) Uani 1 1 d . . .
H10A H -0.8596 0.0770 0.2610 0.041 Uiso 1 1 calc R . .
H10B H -0.9516 -0.0309 0.1908 0.041 Uiso 1 1 calc R . .
O10 O 0.1187(4) 0.8334(3) 0.0029(3) 0.0314(10) Uani 1 1 d . . .
C11 C 0.0300(8) -0.0178(6) 0.6771(7) 0.057(2) Uani 1 1 d . . .
H11A H 0.0919 -0.0682 0.7199 0.068 Uiso 1 1 calc R . .
H11B H -0.0095 -0.0565 0.6046 0.068 Uiso 1 1 calc R . .
O11 O 0.2771(4) 0.6590(3) 0.1498(3) 0.0308(9) Uani 1 1 d . . .
C12 C -0.1037(6) 0.1943(5) 0.6567(5) 0.0312(14) Uani 1 1 d . . .
H12A H -0.0634 0.2280 0.7320 0.037 Uiso 1 1 calc R . .
O12 O 0.1179(4) 0.5036(3) 0.2453(3) 0.0234(8) Uani 1 1 d . . .
C13 C -0.2659(6) 0.2732(5) 0.4970(4) 0.0215(11) Uani 1 1 d . . .
O13 O -0.0164(4) 0.6576(3) 0.1046(3) 0.0204(8) Uani 1 1 d . . .
C14 C -0.3341(6) 0.0212(5) 0.1157(5) 0.0296(13) Uani 1 1 d . . .
H14A H -0.2606 0.0657 0.0941 0.036 Uiso 1 1 calc R . .
O14 O -0.0735(3) 0.4244(3) 0.0568(3) 0.0176(8) Uani 1 1 d . . .
O15 O -0.1473(4) 0.5113(3) 0.2383(3) 0.0231(8) Uani 1 1 d . . .
O16 O -0.0057(4) 0.3615(3) 0.3921(3) 0.0378(10) Uani 1 1 d . . .
O17 O 0.0535(4) 0.2764(3) 0.1927(3) 0.0237(8) Uani 1 1 d . . .
O20 O -0.2097(4) 0.5747(3) -0.0629(3) 0.0196(8) 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 O11 1.693(4) . ?
Mo1 O12 1.764(3) . ?
Mo1 O20 1.926(3) 2_565 ?
Mo1 O13 1.964(4) . ?
Mo1 O14 2.109(3) 2_565 ?
Mo1 O14 2.372(3) . ?
Mo1 Mo4 3.2133(7) . ?
Zn1 N1 2.017(4) . ?
Zn1 N3 2.073(4) . ?
Zn1 O1W 2.149(4) . ?
Zn1 O1 2.173(4) . ?
Zn1 O6 2.204(4) . ?
Zn1 O2 2.217(4) . ?
N1 C14 1.315(7) . ?
N1 C8 1.381(6) . ?
O1 C13 1.247(6) . ?
C1 C12 1.505(8) . ?
C1 C4 1.540(9) . ?
Mo2 O16 1.689(4) . ?
Mo2 O6 1.724(4) . ?
Mo2 O17 1.910(4) . ?
Mo2 O15 1.919(3) . ?
Mo2 O12 2.262(3) . ?
Mo2 O14 2.520(3) . ?
O2 C5 1.256(6) . ?
N2 C14 1.354(7) . ?
N2 C6 1.360(7) . ?
C2 N3 1.313(7) . ?
C2 N4 1.341(7) . ?
Mo3 O8 1.695(4) . ?
Mo3 O7 1.706(4) . ?
Mo3 O15 1.892(4) . ?
Mo3 O20 2.018(3) . ?
Mo3 O13 2.312(3) . ?
Mo3 O14 2.355(3) . ?
N3 C9 1.380(6) . ?
C3 N4 1.358(7) . ?
C3 C9 1.367(7) . ?
Mo4 O10 1.693(4) . ?
Mo4 O9 1.707(4) . ?
Mo4 O17 1.894(4) 2_565 ?
Mo4 O13 2.001(3) . ?
Mo4 O14 2.299(3) 2_565 ?
Mo4 O20 2.405(3) . ?
C4 C11 1.481(9) . ?
N5 C13 1.329(6) . ?
N5 C12 1.461(7) . ?
C5 N6 1.330(6) . ?
C5 C8 1.457(7) . ?
N6 C7 1.472(7) . ?
C6 C8 1.369(7) . ?
C7 C12 1.506(7) 2_456 ?
C7 C10 1.521(8) . ?
C9 C13 1.465(7) . ?
C10 C11 1.507(9) 2_456 ?
C11 C10 1.507(9) 2_456 ?
C12 C7 1.506(7) 2_456 ?
O14 Mo1 2.109(3) 2_565 ?
O14 Mo4 2.299(3) 2_565 ?
O17 Mo4 1.894(4) 2_565 ?
O20 Mo1 1.926(3) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo1 O12 103.18(17) . . ?
O11 Mo1 O20 102.61(17) . 2_565 ?
O12 Mo1 O20 97.45(15) . 2_565 ?
O11 Mo1 O13 100.18(17) . . ?
O12 Mo1 O13 95.15(15) . . ?
O20 Mo1 O13 150.61(14) 2_565 . ?
O11 Mo1 O14 100.66(16) . 2_565 ?
O12 Mo1 O14 155.97(14) . 2_565 ?
O20 Mo1 O14 80.11(13) 2_565 2_565 ?
O13 Mo1 O14 77.64(13) . 2_565 ?
O11 Mo1 O14 175.34(16) . . ?
O12 Mo1 O14 80.63(13) . . ?
O20 Mo1 O14 79.35(13) 2_565 . ?
O13 Mo1 O14 76.66(12) . . ?
O14 Mo1 O14 75.42(13) 2_565 . ?
O11 Mo1 Mo4 89.41(13) . . ?
O12 Mo1 Mo4 131.39(12) . . ?
O20 Mo1 Mo4 125.67(10) 2_565 . ?
O13 Mo1 Mo4 36.24(10) . . ?
O14 Mo1 Mo4 45.57(9) 2_565 . ?
O14 Mo1 Mo4 86.04(8) . . ?
N1 Zn1 N3 176.03(18) . . ?
N1 Zn1 O1W 90.76(16) . . ?
N3 Zn1 O1W 88.30(16) . . ?
N1 Zn1 O1 102.33(16) . . ?
N3 Zn1 O1 78.66(16) . . ?
O1W Zn1 O1 166.91(14) . . ?
N1 Zn1 O6 86.41(15) . . ?
N3 Zn1 O6 89.77(16) . . ?
O1W Zn1 O6 91.91(14) . . ?
O1 Zn1 O6 89.23(15) . . ?
N1 Zn1 O2 77.90(15) . . ?
N3 Zn1 O2 106.01(16) . . ?
O1W Zn1 O2 94.11(15) . . ?
O1 Zn1 O2 88.44(15) . . ?
O6 Zn1 O2 163.25(13) . . ?
C14 N1 C8 106.6(4) . . ?
C14 N1 Zn1 137.6(4) . . ?
C8 N1 Zn1 115.2(3) . . ?
C13 O1 Zn1 112.9(3) . . ?
C12 C1 C4 112.1(5) . . ?
O16 Mo2 O6 105.21(19) . . ?
O16 Mo2 O17 103.68(18) . . ?
O6 Mo2 O17 99.61(16) . . ?
O16 Mo2 O15 103.75(18) . . ?
O6 Mo2 O15 96.75(16) . . ?
O17 Mo2 O15 142.91(14) . . ?
O16 Mo2 O12 91.20(16) . . ?
O6 Mo2 O12 163.39(15) . . ?
O17 Mo2 O12 78.54(14) . . ?
O15 Mo2 O12 76.41(14) . . ?
O16 Mo2 O14 160.11(16) . . ?
O6 Mo2 O14 94.67(14) . . ?
O17 Mo2 O14 71.81(13) . . ?
O15 Mo2 O14 73.87(12) . . ?
O12 Mo2 O14 68.98(11) . . ?
C5 O2 Zn1 112.3(3) . . ?
C14 N2 C6 108.7(5) . . ?
N3 C2 N4 110.7(5) . . ?
O8 Mo3 O7 105.4(2) . . ?
O8 Mo3 O15 101.83(19) . . ?
O7 Mo3 O15 101.25(17) . . ?
O8 Mo3 O20 100.68(17) . . ?
O7 Mo3 O20 96.33(16) . . ?
O15 Mo3 O20 146.47(15) . . ?
O8 Mo3 O13 91.25(16) . . ?
O7 Mo3 O13 161.51(16) . . ?
O15 Mo3 O13 82.79(13) . . ?
O20 Mo3 O13 72.18(13) . . ?
O8 Mo3 O14 162.08(16) . . ?
O7 Mo3 O14 92.02(16) . . ?
O15 Mo3 O14 78.49(13) . . ?
O20 Mo3 O14 72.53(12) . . ?
O13 Mo3 O14 70.94(11) . . ?
C2 N3 C9 106.4(5) . . ?
C2 N3 Zn1 139.6(4) . . ?
C9 N3 Zn1 112.1(3) . . ?
N4 C3 C9 106.0(5) . . ?
O10 Mo4 O9 105.34(19) . . ?
O10 Mo4 O17 102.77(17) . 2_565 ?
O9 Mo4 O17 101.20(18) . 2_565 ?
O10 Mo4 O13 97.15(17) . . ?
O9 Mo4 O13 100.11(17) . . ?
O17 Mo4 O13 145.64(14) 2_565 . ?
O10 Mo4 O14 96.46(15) . 2_565 ?
O9 Mo4 O14 157.80(16) . 2_565 ?
O17 Mo4 O14 77.55(13) 2_565 2_565 ?
O13 Mo4 O14 72.58(13) . 2_565 ?
O10 Mo4 O20 164.87(16) . . ?
O9 Mo4 O20 85.81(16) . . ?
O17 Mo4 O20 84.60(13) 2_565 . ?
O13 Mo4 O20 70.42(12) . . ?
O14 Mo4 O20 71.98(11) 2_565 . ?
O10 Mo4 Mo1 85.64(13) . . ?
O9 Mo4 Mo1 135.59(14) . . ?
O17 Mo4 Mo1 118.44(11) 2_565 . ?
O13 Mo4 Mo1 35.48(10) . . ?
O14 Mo4 Mo1 40.94(8) 2_565 . ?
O20 Mo4 Mo1 79.23(8) . . ?
C2 N4 C3 108.3(5) . . ?
C11 C4 C1 112.0(6) . . ?
C13 N5 C12 127.9(5) . . ?
O2 C5 N6 123.6(5) . . ?
O2 C5 C8 118.3(5) . . ?
N6 C5 C8 118.1(5) . . ?
Mo2 O6 Zn1 146.9(2) . . ?
C5 N6 C7 122.8(4) . . ?
N2 C6 C8 105.6(5) . . ?
N6 C7 C12 110.8(5) . 2_456 ?
N6 C7 C10 111.2(5) . . ?
C12 C7 C10 110.5(5) 2_456 . ?
C6 C8 N1 109.1(5) . . ?
C6 C8 C5 134.6(5) . . ?
N1 C8 C5 116.3(4) . . ?
C3 C9 N3 108.7(5) . . ?
C3 C9 C13 134.6(5) . . ?
N3 C9 C13 116.7(4) . . ?
C11 C10 C7 110.5(5) 2_456 . ?
C4 C11 C10 112.9(6) . 2_456 ?
N5 C12 C1 110.7(5) . . ?
N5 C12 C7 114.7(5) . 2_456 ?
C1 C12 C7 113.8(5) . 2_456 ?
Mo1 O12 Mo2 119.51(17) . . ?
O1 C13 N5 123.8(5) . . ?
O1 C13 C9 118.9(5) . . ?
N5 C13 C9 117.4(5) . . ?
Mo1 O13 Mo4 108.28(16) . . ?
Mo1 O13 Mo3 111.83(14) . . ?
Mo4 O13 Mo3 106.23(15) . . ?
N1 C14 N2 109.9(5) . . ?
Mo1 O14 Mo4 93.50(12) 2_565 2_565 ?
Mo1 O14 Mo3 92.20(12) 2_565 . ?
Mo4 O14 Mo3 162.09(15) 2_565 . ?
Mo1 O14 Mo1 104.58(13) 2_565 . ?
Mo4 O14 Mo1 97.73(12) 2_565 . ?
Mo3 O14 Mo1 97.24(11) . . ?
Mo1 O14 Mo2 164.41(16) 2_565 . ?
Mo4 O14 Mo2 86.20(11) 2_565 . ?
Mo3 O14 Mo2 83.79(10) . . ?
Mo1 O14 Mo2 90.88(11) . . ?
Mo3 O15 Mo2 117.48(17) . . ?
Mo4 O17 Mo2 120.09(19) 2_565 . ?
Mo1 O20 Mo3 109.47(15) 2_565 . ?
Mo1 O20 Mo4 108.13(15) 2_565 . ?
Mo3 O20 Mo4 102.36(14) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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 1436359'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Co Mo4 N6 O17'
_chemical_formula_weight         989.07

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8153(5)
_cell_length_b                   11.6524(6)
_cell_length_c                   12.3272(6)
_cell_angle_alpha                90.5800(10)
_cell_angle_beta                 103.2120(10)
_cell_angle_gamma                97.0690(10)
_cell_volume                     1361.06(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5764
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6938
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4758
_reflns_number_gt                4236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0328P)²+2.2253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    costr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4758
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.63368(3) 0.55922(2) -0.38400(2) 0.01641(8) Uani 1 1 d . . .
Co1 Co 0.09187(5) 0.20407(4) -0.23014(4) 0.02250(12) Uani 1 1 d . . .
O15 O 0.4809(2) 0.65600(19) -0.39885(19) 0.0196(5) Uani 1 1 d . . .
N5 N -0.1994(3) -0.0962(3) -0.2294(3) 0.0279(7) Uani 1 1 d . . .
H1B H -0.1991 -0.1638 -0.2580 0.034 Uiso 1 1 calc R . .
C1 C -0.3950(4) -0.1940(3) -0.1585(3) 0.0257(8) Uani 1 1 d . . .
H1A H -0.4383 -0.2262 -0.2340 0.031 Uiso 1 1 calc R . .
O2W O -0.1485(13) 0.2237(5) -0.0062(13) 0.398(11) Uani 1 1 d . . .
H2WA H -0.1392 0.1981 -0.0689 0.478 Uiso 1 1 d R . .
H2WB H -0.1261 0.1735 0.0414 0.478 Uiso 1 1 d R . .
Mo2 Mo 0.43529(3) 0.37124(3) -0.24373(2) 0.01956(9) Uani 1 1 d . . .
N2 N 0.1026(3) 0.0537(3) -0.3135(3) 0.0246(7) Uani 1 1 d . . .
O16 O 0.2888(2) 0.5705(2) -0.5666(2) 0.0203(5) Uani 1 1 d . . .
C2 C -0.5159(4) -0.1803(4) -0.1028(4) 0.0361(10) Uani 1 1 d . . .
H2A H -0.5726 -0.2548 -0.1038 0.043 Uiso 1 1 calc R . .
H2B H -0.4775 -0.1547 -0.0255 0.043 Uiso 1 1 calc R . .
Mo3 Mo 0.26432(3) 0.54744(3) -0.41019(3) 0.02000(9) Uani 1 1 d . . .
O13 O 0.3502(3) 0.5115(2) -0.2636(2) 0.0231(5) Uani 1 1 d . . .
N3 N 0.1199(4) -0.0910(3) -0.4217(3) 0.0358(8) Uani 1 1 d . . .
H3C H 0.1506 -0.1313 -0.4676 0.043 Uiso 1 1 calc R . .
C3 C -0.6093(5) -0.0936(4) -0.1611(4) 0.0461(11) Uani 1 1 d . . .
H3B H -0.6617 -0.1259 -0.2336 0.055 Uiso 1 1 calc R . .
H3A H -0.6768 -0.0794 -0.1176 0.055 Uiso 1 1 calc R . .
Mo4 Mo 0.46489(3) 0.73642(2) -0.54277(3) 0.01979(9) Uani 1 1 d . . .
O4 O 0.1269(3) 0.4387(2) -0.4430(2) 0.0309(6) Uani 1 1 d . . .
N4 N 0.1077(4) 0.5440(3) -0.0931(3) 0.0419(9) Uani 1 1 d . . .
H4C H 0.0970 0.6161 -0.0922 0.050 Uiso 1 1 calc R . .
C4 C -0.5242(4) 0.0187(4) -0.1755(4) 0.0418(11) Uani 1 1 d . . .
H4A H -0.4802 0.0553 -0.1029 0.050 Uiso 1 1 calc R . .
H4B H -0.5861 0.0700 -0.2168 0.050 Uiso 1 1 calc R . .
O5 O 0.1909(3) 0.6673(2) -0.3891(2) 0.0370(7) Uani 1 1 d . . .
N1 N 0.0837(3) 0.3633(3) -0.1523(3) 0.0279(7) Uani 1 1 d . . .
C5 C -0.4113(4) 0.0004(3) -0.2371(4) 0.0330(9) Uani 1 1 d . . .
H5A H -0.3587 0.0743 -0.2463 0.040 Uiso 1 1 calc R . .
H5B H -0.4549 -0.0344 -0.3106 0.040 Uiso 1 1 calc R . .
O6 O 0.5548(3) 0.2810(2) -0.3011(2) 0.0242(5) Uani 1 1 d . . .
N6 N -0.3083(3) -0.2795(3) -0.1020(2) 0.0241(7) Uani 1 1 d . . .
H6B H -0.3065 -0.3409 -0.1407 0.029 Uiso 1 1 calc R . .
C6 C -0.3111(4) -0.0785(3) -0.1718(3) 0.0262(8) Uani 1 1 d . . .
H6A H -0.2677 -0.0425 -0.0978 0.031 Uiso 1 1 calc R . .
O7 O 0.4941(3) 0.3666(2) -0.1048(2) 0.0356(7) Uani 1 1 d . . .
C7 C -0.0990(4) -0.0124(3) -0.2391(3) 0.0252(8) Uani 1 1 d . . .
O8 O 0.6177(2) 0.5069(2) -0.2536(2) 0.0232(5) Uani 1 1 d . . .
C8 C -0.0011(4) -0.0362(3) -0.3082(3) 0.0240(8) Uani 1 1 d . . .
O9 O 0.7752(3) 0.6630(2) -0.3506(2) 0.0291(6) Uani 1 1 d . . .
C9 C 0.0094(4) -0.1262(3) -0.3751(4) 0.0336(9) Uani 1 1 d . . .
H9A H -0.0472 -0.1974 -0.3867 0.040 Uiso 1 1 calc R . .
O10 O 0.6145(3) 0.8308(2) -0.5025(2) 0.0317(6) Uani 1 1 d . . .
C10 C 0.1726(4) 0.0179(3) -0.3835(3) 0.0279(8) Uani 1 1 d . . .
H10A H 0.2481 0.0616 -0.4038 0.033 Uiso 1 1 calc R . .
O11 O 0.5727(2) 0.57586(19) -0.55800(18) 0.0173(5) Uani 1 1 d . . .
C11 C 0.2325(4) 0.2724(3) -0.0021(3) 0.0222(8) Uani 1 1 d . . .
C12 C 0.1724(4) 0.3769(3) -0.0470(3) 0.0231(8) Uani 1 1 d . . .
C13 C 0.0485(5) 0.4667(4) -0.1763(4) 0.0385(10) Uani 1 1 d . . .
H13A H -0.0103 0.4839 -0.2430 0.046 Uiso 1 1 calc R . .
O3 O 0.2076(3) 0.1831(2) -0.0646(2) 0.0265(6) Uani 1 1 d . . .
O14 O 0.3292(3) 0.8143(2) -0.5376(2) 0.0340(7) Uani 1 1 d . . .
C14 C 0.1877(4) 0.4891(3) -0.0102(4) 0.0336(9) Uani 1 1 d . . .
H14A H 0.2417 0.5216 0.0577 0.040 Uiso 1 1 calc R . .
O1 O -0.0820(3) 0.0868(2) -0.1927(2) 0.0297(6) Uani 1 1 d . . .
O2 O 0.2800(3) 0.2773(2) -0.2756(2) 0.0267(6) Uani 1 1 d . . .
O1W O -0.0385(3) 0.2613(2) -0.3765(2) 0.0337(6) 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 O9 1.696(2) . ?
Mo1 O8 1.759(2) . ?
Mo1 O16 1.926(2) 2_664 ?
Mo1 O15 1.962(2) . ?
Mo1 O11 2.109(2) . ?
Mo1 O11 2.371(2) 2_664 ?
Mo1 Mo4 3.2064(4) . ?
Co1 N2 2.049(3) . ?
Co1 N1 2.099(3) . ?
Co1 O1W 2.125(3) . ?
Co1 O3 2.129(3) . ?
Co1 O2 2.132(2) . ?
Co1 O1 2.189(3) . ?
O15 Mo4 1.998(2) . ?
O15 Mo3 2.311(2) . ?
N5 C7 1.326(5) . ?
N5 C6 1.468(5) . ?
C1 N6 1.467(5) . ?
C1 C6 1.520(5) . ?
C1 C2 1.524(5) . ?
Mo2 O7 1.682(3) . ?
Mo2 O2 1.727(2) . ?
Mo2 O6 1.910(2) . ?
Mo2 O13 1.918(2) . ?
Mo2 O8 2.264(2) . ?
Mo2 O11 2.513(2) 2_664 ?
N2 C10 1.313(5) . ?
N2 C8 1.381(4) . ?
O16 Mo1 1.926(2) 2_664 ?
O16 Mo3 2.014(2) . ?
O16 Mo4 2.397(2) . ?
C2 C3 1.524(6) . ?
Mo3 O5 1.692(3) . ?
Mo3 O4 1.706(3) . ?
Mo3 O13 1.886(2) . ?
Mo3 O11 2.370(2) 2_664 ?
N3 C10 1.347(5) . ?
N3 C9 1.361(5) . ?
C3 C4 1.498(6) . ?
Mo4 O10 1.694(3) . ?
Mo4 O14 1.713(3) . ?
Mo4 O6 1.897(2) 2_664 ?
Mo4 O11 2.286(2) . ?
N4 C13 1.335(6) . ?
N4 C14 1.357(5) . ?
C4 C5 1.513(6) . ?
N1 C13 1.312(5) . ?
N1 C12 1.383(5) . ?
C5 C6 1.528(5) . ?
O6 Mo4 1.897(2) 2_664 ?
N6 C11 1.324(5) 2 ?
C7 O1 1.260(4) . ?
C7 C8 1.471(5) . ?
C8 C9 1.355(5) . ?
O11 Mo3 2.370(2) 2_664 ?
O11 Mo1 2.371(2) 2_664 ?
O11 Mo2 2.513(2) 2_664 ?
C11 O3 1.253(4) . ?
C11 N6 1.324(5) 2 ?
C11 C12 1.475(5) . ?
C12 C14 1.360(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Mo1 O8 103.16(12) . . ?
O9 Mo1 O16 103.12(12) . 2_664 ?
O8 Mo1 O16 97.27(11) . 2_664 ?
O9 Mo1 O15 99.80(11) . . ?
O8 Mo1 O15 95.20(11) . . ?
O16 Mo1 O15 150.58(10) 2_664 . ?
O9 Mo1 O11 100.67(11) . . ?
O8 Mo1 O11 155.96(10) . . ?
O16 Mo1 O11 80.29(9) 2_664 . ?
O15 Mo1 O11 77.53(9) . . ?
O9 Mo1 O11 175.32(11) . 2_664 ?
O8 Mo1 O11 80.53(9) . 2_664 ?
O16 Mo1 O11 79.08(9) 2_664 2_664 ?
O15 Mo1 O11 76.85(9) . 2_664 ?
O11 Mo1 O11 75.52(9) . 2_664 ?
O9 Mo1 Mo4 89.19(9) . . ?
O8 Mo1 Mo4 131.51(8) . . ?
O16 Mo1 Mo4 125.64(7) 2_664 . ?
O15 Mo1 Mo4 36.32(7) . . ?
O11 Mo1 Mo4 45.36(6) . . ?
O11 Mo1 Mo4 86.19(6) 2_664 . ?
N2 Co1 N1 176.77(12) . . ?
N2 Co1 O1W 90.19(12) . . ?
N1 Co1 O1W 87.69(12) . . ?
N2 Co1 O3 103.93(11) . . ?
N1 Co1 O3 78.31(11) . . ?
O1W Co1 O3 165.63(10) . . ?
N2 Co1 O2 88.56(11) . . ?
N1 Co1 O2 89.09(11) . . ?
O1W Co1 O2 92.31(10) . . ?
O3 Co1 O2 90.67(10) . . ?
N2 Co1 O1 77.49(11) . . ?
N1 Co1 O1 105.04(11) . . ?
O1W Co1 O1 92.85(10) . . ?
O3 Co1 O1 87.77(10) . . ?
O2 Co1 O1 165.13(10) . . ?
Mo1 O15 Mo4 108.13(11) . . ?
Mo1 O15 Mo3 112.17(10) . . ?
Mo4 O15 Mo3 105.97(10) . . ?
C7 N5 C6 122.8(3) . . ?
N6 C1 C6 113.9(3) . . ?
N6 C1 C2 110.7(3) . . ?
C6 C1 C2 112.3(3) . . ?
O7 Mo2 O2 105.16(13) . . ?
O7 Mo2 O6 103.36(13) . . ?
O2 Mo2 O6 99.61(11) . . ?
O7 Mo2 O13 103.99(13) . . ?
O2 Mo2 O13 96.63(11) . . ?
O6 Mo2 O13 143.10(10) . . ?
O7 Mo2 O8 91.08(11) . . ?
O2 Mo2 O8 163.57(11) . . ?
O6 Mo2 O8 78.53(10) . . ?
O13 Mo2 O8 76.66(10) . . ?
O7 Mo2 O11 159.88(11) . 2_664 ?
O2 Mo2 O11 94.93(10) . 2_664 ?
O6 Mo2 O11 71.66(9) . 2_664 ?
O13 Mo2 O11 74.11(9) . 2_664 ?
O8 Mo2 O11 68.89(8) . 2_664 ?
C10 N2 C8 106.1(3) . . ?
C10 N2 Co1 138.2(3) . . ?
C8 N2 Co1 115.2(2) . . ?
Mo1 O16 Mo3 109.75(11) 2_664 . ?
Mo1 O16 Mo4 108.16(10) 2_664 . ?
Mo3 O16 Mo4 102.39(10) . . ?
C3 C2 C1 111.8(3) . . ?
O5 Mo3 O4 105.30(14) . . ?
O5 Mo3 O13 102.31(13) . . ?
O4 Mo3 O13 101.06(12) . . ?
O5 Mo3 O16 100.52(12) . . ?
O4 Mo3 O16 96.68(12) . . ?
O13 Mo3 O16 146.09(10) . . ?
O5 Mo3 O15 91.32(11) . . ?
O4 Mo3 O15 161.63(11) . . ?
O13 Mo3 O15 82.56(9) . . ?
O16 Mo3 O15 72.14(9) . . ?
O5 Mo3 O11 161.95(11) . 2_664 ?
O4 Mo3 O11 92.16(11) . 2_664 ?
O13 Mo3 O11 78.24(9) . 2_664 ?
O16 Mo3 O11 72.40(9) . 2_664 ?
O15 Mo3 O11 70.78(8) . 2_664 ?
Mo3 O13 Mo2 117.69(12) . . ?
C10 N3 C9 108.2(3) . . ?
C4 C3 C2 111.6(4) . . ?
O10 Mo4 O14 105.69(13) . . ?
O10 Mo4 O6 102.77(12) . 2_664 ?
O14 Mo4 O6 101.13(12) . 2_664 ?
O10 Mo4 O15 96.75(12) . . ?
O14 Mo4 O15 100.03(11) . . ?
O6 Mo4 O15 145.96(10) 2_664 . ?
O10 Mo4 O11 96.65(11) . . ?
O14 Mo4 O11 157.27(11) . . ?
O6 Mo4 O11 77.47(9) 2_664 . ?
O15 Mo4 O11 72.75(9) . . ?
O10 Mo4 O16 164.81(11) . . ?
O14 Mo4 O16 85.18(11) . . ?
O6 Mo4 O16 85.06(9) 2_664 . ?
O15 Mo4 O16 70.49(9) . . ?
O11 Mo4 O16 72.09(8) . . ?
O10 Mo4 Mo1 85.50(9) . . ?
O14 Mo4 Mo1 135.57(9) . . ?
O6 Mo4 Mo1 118.43(7) 2_664 . ?
O15 Mo4 Mo1 35.55(7) . . ?
O11 Mo4 Mo1 41.02(6) . . ?
O16 Mo4 Mo1 79.32(6) . . ?
C13 N4 C14 108.2(3) . . ?
C3 C4 C5 111.4(4) . . ?
C13 N1 C12 105.1(3) . . ?
C13 N1 Co1 140.8(3) . . ?
C12 N1 Co1 111.8(2) . . ?
C4 C5 C6 109.9(3) . . ?
Mo4 O6 Mo2 120.08(12) 2_664 . ?
C11 N6 C1 127.1(3) 2 . ?
N5 C6 C1 110.0(3) . . ?
N5 C6 C5 110.9(3) . . ?
C1 C6 C5 109.0(3) . . ?
O1 C7 N5 124.1(3) . . ?
O1 C7 C8 117.7(3) . . ?
N5 C7 C8 118.2(3) . . ?
Mo1 O8 Mo2 119.57(12) . . ?
C9 C8 N2 109.4(3) . . ?
C9 C8 C7 135.0(3) . . ?
N2 C8 C7 115.5(3) . . ?
C8 C9 N3 105.9(3) . . ?
N2 C10 N3 110.5(3) . . ?
Mo1 O11 Mo4 93.62(8) . . ?
Mo1 O11 Mo3 91.84(8) . 2_664 ?
Mo4 O11 Mo3 162.33(11) . 2_664 ?
Mo1 O11 Mo1 104.48(9) . 2_664 ?
Mo4 O11 Mo1 97.90(8) . 2_664 ?
Mo3 O11 Mo1 96.99(8) 2_664 2_664 ?
Mo1 O11 Mo2 164.30(11) . 2_664 ?
Mo4 O11 Mo2 86.68(7) . 2_664 ?
Mo3 O11 Mo2 83.57(7) 2_664 2_664 ?
Mo1 O11 Mo2 91.01(7) 2_664 2_664 ?
O3 C11 N6 124.6(3) . 2 ?
O3 C11 C12 117.9(3) . . ?
N6 C11 C12 117.5(3) 2 . ?
C14 C12 N1 109.6(3) . . ?
C14 C12 C11 134.6(4) . . ?
N1 C12 C11 115.8(3) . . ?
N1 C13 N4 111.5(4) . . ?
C11 O3 Co1 114.9(2) . . ?
N4 C14 C12 105.6(4) . . ?
C7 O1 Co1 114.0(2) . . ?
Mo2 O2 Co1 148.84(15) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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 1436360'
_audit_update_record             
;
2015-11-11 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H46 Cu2 Mo8 N12 O35'
_chemical_formula_weight         2005.37

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4739(8)
_cell_length_b                   24.6254(18)
_cell_length_c                   21.3617(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0850(10)
_cell_angle_gamma                90.00
_cell_volume                     5509.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28019
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9710
_reflns_number_gt                6723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    costr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9710
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.05319(6) 0.51636(3) 0.42214(3) 0.01387(15) Uani 1 1 d . . .
Cu1 Cu 0.42263(9) 0.23481(4) 0.72438(4) 0.0268(2) Uani 1 1 d . . .
O1 O 0.4798(5) 0.2377(2) 0.8120(2) 0.0271(13) Uani 1 1 d . . .
N1 N 0.4884(6) 0.1629(3) 0.7281(3) 0.0299(17) Uani 1 1 d . . .
C1 C 0.3215(8) 0.3487(3) 0.7533(4) 0.037(2) Uani 1 1 d . . .
H27A H 0.3541 0.3549 0.7932 0.044 Uiso 1 1 calc R . .
O1W O 1.4286(6) 0.5646(3) 0.3924(3) 0.071(2) Uani 1 1 d . . .
Mo2 Mo -0.00633(6) 0.38540(3) 0.48178(3) 0.01697(16) Uani 1 1 d . . .
Cu2 Cu -0.05692(10) 0.23047(4) 0.72850(4) 0.0314(3) Uani 1 1 d . . .
O2 O 0.3600(5) 0.2271(2) 0.6380(2) 0.0267(13) Uani 1 1 d . . .
C2 C 0.2925(7) 0.2667(3) 0.6193(3) 0.0225(18) Uani 1 1 d . . .
N2 N 0.3455(6) 0.3053(3) 0.7191(3) 0.0279(16) Uani 1 1 d . . .
O2W O 1.1372(7) 0.9280(3) 0.2246(4) 0.084(3) Uani 1 1 d . . .
Mo3 Mo 0.44147(6) 0.43615(3) 0.02534(3) 0.01499(15) Uani 1 1 d . . .
O3 O -0.1328(5) 0.2412(2) 0.8125(2) 0.0353(15) Uani 1 1 d . . .
N3 N 0.5481(6) 0.0790(3) 0.7252(3) 0.0359(18) Uani 1 1 d . . .
H3B H 0.5629 0.0470 0.7110 0.043 Uiso 1 1 calc R . .
C3 C 0.2811(7) 0.3121(3) 0.6637(3) 0.0217(18) Uani 1 1 d . . .
O3W O 0.9269(9) 0.5368(4) 0.2320(4) 0.107(3) Uani 1 1 d . . .
Mo4 Mo 0.49655(6) 0.55092(3) 0.12094(3) 0.01831(16) Uani 1 1 d . . .
C4 C 0.5318(7) 0.1937(3) 0.8307(3) 0.0240(18) Uani 1 1 d . . .
N4 N 0.2427(7) 0.3833(3) 0.7221(3) 0.0401(19) Uani 1 1 d . . .
O4 O 0.0203(5) 0.2202(2) 0.6448(2) 0.0261(13) Uani 1 1 d . . .
O4W O 0.2942(13) 0.5044(4) 0.2754(4) 0.171(6) Uani 1 1 d . . .
Mo5 Mo -0.23826(6) 0.47624(3) 0.43918(3) 0.01745(15) Uani 1 1 d . . .
C5 C 0.5008(8) 0.1207(4) 0.6915(4) 0.041(2) Uani 1 1 d . . .
H12A H 0.4803 0.1196 0.6491 0.049 Uiso 1 1 calc R . .
O5 O -0.0623(4) 0.45489(19) 0.4118(2) 0.0175(11) Uani 1 1 d . . .
N5 N -0.1509(6) 0.2967(3) 0.7086(3) 0.0277(16) Uani 1 1 d . . .
O5W O -0.1997(5) 0.1607(3) 0.7002(3) 0.0505(18) Uani 1 1 d . . .
Mo6 Mo 0.73255(6) 0.46664(3) 0.06496(3) 0.02096(16) Uani 1 1 d . . .
N6 N 0.0681(6) 0.1753(3) 0.7531(3) 0.0319(17) Uani 1 1 d . . .
C6 C 0.0855(7) 0.1773(3) 0.6412(3) 0.0217(17) Uani 1 1 d . . .
Mo7 Mo 0.29207(6) 0.42428(3) 0.46440(3) 0.02048(16) Uani 1 1 d . . .
N11 N 0.5854(6) 0.1882(2) 0.8857(3) 0.0260(15) Uani 1 1 d . . .
H5C H 0.6156 0.1567 0.8947 0.031 Uiso 1 1 calc R . .
O7 O 0.3327(5) 0.3859(2) 0.5279(2) 0.0320(14) Uani 1 1 d . . .
C27 C 0.5942(7) 0.2018(3) 0.9977(3) 0.0251(18) Uani 1 1 d . . .
H7A H 0.5102 0.1861 1.0039 0.030 Uiso 1 1 calc R . .
H7B H 0.6563 0.1725 0.9987 0.030 Uiso 1 1 calc R . .
N7 N 0.1714(7) 0.1032(3) 0.7819(3) 0.046(2) Uani 1 1 d . . .
H11B H 0.2037 0.0785 0.8055 0.055 Uiso 1 1 calc R . .
Mo8 Mo 0.20029(6) 0.52073(3) 0.08456(3) 0.02682(18) Uani 1 1 d . . .
C19 C 0.6226(7) 0.2417(3) 1.0501(3) 0.031(2) Uani 1 1 d . . .
H8A H 0.5570 0.2695 1.0511 0.037 Uiso 1 1 calc R . .
H8B H 0.6215 0.2228 1.0900 0.037 Uiso 1 1 calc R . .
O8 O 0.4024(5) 0.4102(2) 0.4096(2) 0.0362(15) Uani 1 1 d . . .
N8 N -0.2711(7) 0.3646(3) 0.6785(3) 0.043(2) Uani 1 1 d . . .
H8C H -0.3050 0.3891 0.6552 0.051 Uiso 1 1 calc R . .
C9 C 0.5314(7) 0.1483(3) 0.7868(3) 0.0236(18) Uani 1 1 d . . .
O9 O 0.0320(5) 0.3463(2) 0.5457(2) 0.0281(13) Uani 1 1 d . . .
N10 N 0.7221(5) 0.2912(2) 0.8658(3) 0.0206(14) Uani 1 1 d . . .
H6C H 0.6718 0.3188 0.8641 0.025 Uiso 1 1 calc R . .
O10 O 0.1473(4) 0.38230(19) 0.4358(2) 0.0205(12) Uani 1 1 d . . .
C25 C 0.5687(7) 0.0955(3) 0.7850(4) 0.0283(19) Uani 1 1 d . . .
H10A H 0.6015 0.0749 0.8178 0.034 Uiso 1 1 calc R . .
O11 O 0.4804(5) 0.3695(2) 0.0239(2) 0.0266(13) Uani 1 1 d . . .
C13 C 0.1810(8) 0.1051(4) 0.7181(4) 0.038(2) Uani 1 1 d . . .
H11A H 0.2240 0.0807 0.6925 0.046 Uiso 1 1 calc R . .
N12 N 0.2345(5) 0.2677(2) 0.5649(3) 0.0197(14) Uani 1 1 d . . .
H30A H 0.1930 0.2968 0.5556 0.024 Uiso 1 1 calc R . .
O12 O -0.3411(4) 0.5051(2) 0.5041(2) 0.0214(12) Uani 1 1 d . . .
C28 C 0.7512(7) 0.2981(3) 0.9784(3) 0.0249(18) Uani 1 1 d . . .
H5A H 0.6859 0.3261 0.9789 0.030 Uiso 1 1 calc R . .
H5B H 0.8333 0.3157 0.9728 0.030 Uiso 1 1 calc R . .
O13 O -0.0982(5) 0.3446(2) 0.4364(2) 0.0310(13) Uani 1 1 d . . .
C12 C 0.1041(9) 0.1456(4) 0.8017(4) 0.047(3) Uani 1 1 d . . .
H13A H 0.0852 0.1532 0.8433 0.057 Uiso 1 1 calc R . .
C14 C 0.1158(7) 0.1494(3) 0.7000(3) 0.0253(19) Uani 1 1 d . . .
O14 O 0.0839(5) 0.4892(3) 0.1254(3) 0.0507(18) Uani 1 1 d . . .
O15 O -0.0978(4) 0.53653(18) 0.4858(2) 0.0143(11) Uani 1 1 d . . .
O16 O -0.2754(5) 0.5171(2) 0.3779(2) 0.0290(13) Uani 1 1 d . . .
C16 C 0.2338(7) 0.2239(3) 0.5181(3) 0.0198(17) Uani 1 1 d . . .
H16A H 0.3122 0.2024 0.5223 0.024 Uiso 1 1 calc R . .
O17 O 0.1912(4) 0.4827(2) 0.3967(2) 0.0195(11) Uani 1 1 d . . .
O18 O 0.0111(4) 0.5566(2) 0.3613(2) 0.0231(12) Uani 1 1 d . . .
C18 C 0.1070(7) 0.1444(3) 0.4758(3) 0.0265(19) Uani 1 1 d . . .
H18A H 0.1779 0.1192 0.4786 0.032 Uiso 1 1 calc R . .
H18B H 0.0285 0.1241 0.4814 0.032 Uiso 1 1 calc R . .
O19 O 0.2984(4) 0.43742(19) 0.0689(2) 0.0199(11) Uani 1 1 d . . .
C29 C 0.1067(8) 0.1713(4) 0.4113(3) 0.036(2) Uani 1 1 d . . .
H19A H 0.1046 0.1434 0.3793 0.043 Uiso 1 1 calc R . .
H19B H 0.0305 0.1933 0.4069 0.043 Uiso 1 1 calc R . .
C20 C 0.5992(7) 0.2304(3) 0.9333(3) 0.0170(16) Uani 1 1 d . . .
H4A H 0.5286 0.2563 0.9298 0.020 Uiso 1 1 calc R . .
O20 O 0.1664(5) 0.5878(2) 0.0911(3) 0.0440(16) Uani 1 1 d . . .
O21 O -0.1370(4) 0.43131(18) 0.5233(2) 0.0145(11) Uani 1 1 d . . .
C21 C 0.2229(8) 0.2063(4) 0.4021(3) 0.035(2) Uani 1 1 d . . .
H21A H 0.2189 0.2238 0.3614 0.042 Uiso 1 1 calc R . .
H21B H 0.2992 0.1840 0.4034 0.042 Uiso 1 1 calc R . .
C22 C 0.2290(7) 0.2489(3) 0.4530(3) 0.0251(19) Uani 1 1 d . . .
H22A H 0.1547 0.2723 0.4499 0.030 Uiso 1 1 calc R . .
H22B H 0.3042 0.2713 0.4468 0.030 Uiso 1 1 calc R . .
C23 C 0.1190(7) 0.1871(3) 0.5275(3) 0.0202(17) Uani 1 1 d . . .
H2A H 0.0415 0.2094 0.5281 0.024 Uiso 1 1 calc R . .
O23 O 0.3406(4) 0.5202(2) 0.1457(2) 0.0241(12) Uani 1 1 d . . .
O24 O 0.4632(5) 0.6191(2) 0.1236(2) 0.0284(13) Uani 1 1 d . . .
C24 C 0.7269(7) 0.2600(3) 0.9248(3) 0.0176(17) Uani 1 1 d . . .
H3A H 0.7961 0.2333 0.9226 0.021 Uiso 1 1 calc R . .
O25 O 0.6336(4) 0.55402(18) 0.0567(2) 0.0161(11) Uani 1 1 d . . .
C10 C -0.1787(8) 0.3301(3) 0.6619(4) 0.033(2) Uani 1 1 d . . .
H25A H -0.1394 0.3295 0.6229 0.040 Uiso 1 1 calc R . .
C11 C -0.3015(8) 0.3538(4) 0.7390(4) 0.040(2) Uani 1 1 d . . .
H26A H -0.3623 0.3720 0.7629 0.048 Uiso 1 1 calc R . .
O26 O 0.8400(4) 0.4920(2) 0.0012(2) 0.0261(13) Uani 1 1 d . . .
O27 O 0.7999(5) 0.4905(2) 0.1313(2) 0.0368(15) Uani 1 1 d . . .
C7 C 0.2185(8) 0.3599(3) 0.6655(4) 0.036(2) Uani 1 1 d . . .
H1A H 0.1680 0.3744 0.6337 0.043 Uiso 1 1 calc R . .
O28 O 0.7624(5) 0.3988(2) 0.0667(2) 0.0349(14) Uani 1 1 d . . .
C8 C -0.2289(7) 0.3126(3) 0.7582(3) 0.0239(18) Uani 1 1 d . . .
O29 O 0.5503(4) 0.46197(18) 0.0934(2) 0.0158(11) Uani 1 1 d . . .
C26 C -0.2104(7) 0.2798(3) 0.8154(3) 0.0237(18) Uani 1 1 d . . .
O30 O 0.5981(4) 0.46813(19) -0.0257(2) 0.0177(11) Uani 1 1 d . . .
O31 O 0.5819(5) 0.5388(2) 0.1876(2) 0.0270(13) Uani 1 1 d . . .
O32 O -0.3126(4) 0.4168(2) 0.4233(2) 0.0280(13) Uani 1 1 d . . .
N9 N 0.1306(5) 0.1581(2) 0.5880(3) 0.0225(15) Uani 1 1 d . . .
H9A H 0.1686 0.1272 0.5885 0.027 Uiso 1 1 calc R . .
C15 C 0.7505(7) 0.2677(3) 1.0408(3) 0.031(2) Uani 1 1 d . . .
H6A H 0.8166 0.2401 1.0408 0.037 Uiso 1 1 calc R . .
H6B H 0.7678 0.2928 1.0748 0.037 Uiso 1 1 calc R . .


_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 O18 1.692(5) . ?
Mo1 O17 1.753(4) . ?
Mo1 O21 1.946(4) 3_566 ?
Mo1 O5 1.950(5) . ?
Mo1 O15 2.146(4) . ?
Mo1 O15 2.403(4) 3_566 ?
Mo1 Mo2 3.2108(9) 3_566 ?
Cu1 N1 1.902(6) . ?
Cu1 N2 1.918(6) . ?
Cu1 O1 1.965(5) . ?
Cu1 O2 1.967(5) . ?
O1 C4 1.279(8) . ?
N1 C5 1.307(10) . ?
N1 C9 1.379(9) . ?
C1 N2 1.319(10) . ?
C1 N4 1.359(10) . ?
Mo2 O13 1.695(5) . ?
Mo2 O9 1.719(5) . ?
Mo2 O10 1.888(4) . ?
Mo2 O21 1.985(4) . ?
Mo2 O15 2.315(4) 3_566 ?
Mo2 O5 2.347(5) . ?
Mo2 Mo1 3.2108(9) 3_566 ?
Cu2 N5 1.951(6) . ?
Cu2 N6 1.958(6) . ?
Cu2 O4 1.980(5) . ?
Cu2 O3 1.981(5) . ?
Cu2 O5W 2.357(6) . ?
O2 C2 1.269(9) . ?
C2 N12 1.312(9) . ?
C2 C3 1.470(10) . ?
N2 C3 1.371(9) . ?
Mo3 O11 1.691(5) . ?
Mo3 O19 1.765(4) . ?
Mo3 O25 1.935(4) 3_665 ?
Mo3 O29 1.953(4) . ?
Mo3 O30 2.123(4) . ?
Mo3 O30 2.393(5) 3_665 ?
Mo3 Mo4 3.2082(9) 3_665 ?
O3 C26 1.251(8) . ?
N3 C5 1.348(10) . ?
N3 C25 1.357(9) . ?
C3 C7 1.348(10) . ?
Mo4 O31 1.706(5) . ?
Mo4 O24 1.715(5) . ?
Mo4 O23 1.877(5) . ?
Mo4 O25 1.989(4) . ?
Mo4 O30 2.310(5) 3_665 ?
Mo4 O29 2.337(5) . ?
Mo4 Mo3 3.2083(9) 3_665 ?
C4 N11 1.308(9) . ?
C4 C9 1.458(10) . ?
N4 C7 1.364(10) . ?
O4 C6 1.261(8) . ?
Mo5 O32 1.692(5) . ?
Mo5 O16 1.695(5) . ?
Mo5 O12 1.895(5) . ?
Mo5 O5 2.005(4) . ?
Mo5 O15 2.315(4) . ?
Mo5 O21 2.360(4) . ?
N5 C10 1.326(9) . ?
N5 C8 1.395(8) . ?
Mo6 O27 1.688(5) . ?
Mo6 O28 1.699(5) . ?
Mo6 O26 1.875(5) . ?
Mo6 O29 2.007(4) . ?
Mo6 O30 2.393(5) . ?
Mo6 O25 2.395(5) . ?
N6 C12 1.323(10) . ?
N6 C14 1.395(9) . ?
C6 N9 1.318(9) . ?
C6 C14 1.467(10) . ?
Mo7 O8 1.682(5) . ?
Mo7 O7 1.707(5) . ?
Mo7 O12 1.933(5) 3_566 ?
Mo7 O10 1.934(5) . ?
Mo7 O17 2.296(5) . ?
Mo7 O15 2.492(4) 3_566 ?
N11 C20 1.460(8) . ?
C27 C19 1.518(10) . ?
C27 C20 1.547(9) . ?
N7 C12 1.328(11) . ?
N7 C13 1.368(10) . ?
Mo8 O14 1.690(5) . ?
Mo8 O20 1.694(6) . ?
Mo8 O26 1.905(5) 3_665 ?
Mo8 O23 1.964(5) . ?
Mo8 O19 2.319(5) . ?
Mo8 O30 2.474(4) 3_665 ?
C19 C15 1.498(10) . ?
N8 C10 1.336(10) . ?
N8 C11 1.358(9) . ?
C9 C25 1.360(10) . ?
N10 C26 1.318(8) 1_655 ?
N10 C24 1.478(8) . ?
C13 C14 1.343(11) . ?
N12 C16 1.472(9) . ?
O12 Mo7 1.933(5) 3_566 ?
C28 C24 1.503(9) . ?
C28 C15 1.529(10) . ?
O15 Mo2 2.315(4) 3_566 ?
O15 Mo1 2.403(4) 3_566 ?
O15 Mo7 2.492(4) 3_566 ?
C16 C23 1.518(9) . ?
C16 C22 1.523(10) . ?
C18 C29 1.528(10) . ?
C18 C23 1.529(10) . ?
C29 C21 1.506(11) . ?
C20 C24 1.535(9) . ?
O21 Mo1 1.946(4) 3_566 ?
C21 C22 1.512(10) . ?
C23 N9 1.482(8) . ?
O25 Mo3 1.935(4) 3_665 ?
C11 C8 1.332(10) . ?
O26 Mo8 1.905(5) 3_665 ?
C8 C26 1.478(10) . ?
C26 N10 1.318(8) 1_455 ?
O30 Mo4 2.310(5) 3_665 ?
O30 Mo3 2.393(5) 3_665 ?
O30 Mo8 2.474(4) 3_665 ?

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
O18 Mo1 O17 104.7(2) . . ?
O18 Mo1 O21 100.9(2) . 3_566 ?
O17 Mo1 O21 97.3(2) . 3_566 ?
O18 Mo1 O5 101.9(2) . . ?
O17 Mo1 O5 96.3(2) . . ?
O21 Mo1 O5 149.44(18) 3_566 . ?
O18 Mo1 O15 99.2(2) . . ?
O17 Mo1 O15 156.13(19) . . ?
O21 Mo1 O15 78.39(17) 3_566 . ?
O5 Mo1 O15 78.12(17) . . ?
O18 Mo1 O15 174.63(19) . 3_566 ?
O17 Mo1 O15 80.66(18) . 3_566 ?
O21 Mo1 O15 77.40(17) 3_566 3_566 ?
O5 Mo1 O15 78.00(17) . 3_566 ?
O15 Mo1 O15 75.48(17) . 3_566 ?
O18 Mo1 Mo2 90.56(17) . 3_566 ?
O17 Mo1 Mo2 132.93(16) . 3_566 ?
O21 Mo1 Mo2 35.63(12) 3_566 3_566 ?
O5 Mo1 Mo2 124.20(13) . 3_566 ?
O15 Mo1 Mo2 46.11(12) . 3_566 ?
O15 Mo1 Mo2 85.14(11) 3_566 3_566 ?
N1 Cu1 N2 176.2(3) . . ?
N1 Cu1 O1 83.4(2) . . ?
N2 Cu1 O1 98.6(2) . . ?
N1 Cu1 O2 94.0(2) . . ?
N2 Cu1 O2 83.8(2) . . ?
O1 Cu1 O2 176.1(2) . . ?
C4 O1 Cu1 113.4(5) . . ?
C5 N1 C9 107.7(7) . . ?
C5 N1 Cu1 138.7(6) . . ?
C9 N1 Cu1 113.4(5) . . ?
N2 C1 N4 110.7(7) . . ?
O13 Mo2 O9 104.7(3) . . ?
O13 Mo2 O10 99.3(2) . . ?
O9 Mo2 O10 101.1(2) . . ?
O13 Mo2 O21 101.6(2) . . ?
O9 Mo2 O21 97.2(2) . . ?
O10 Mo2 O21 147.57(19) . . ?
O13 Mo2 O15 158.4(2) . 3_566 ?
O9 Mo2 O15 96.8(2) . 3_566 ?
O10 Mo2 O15 77.75(18) . 3_566 ?
O21 Mo2 O15 73.64(16) . 3_566 ?
O13 Mo2 O5 85.8(2) . . ?
O9 Mo2 O5 166.7(2) . . ?
O10 Mo2 O5 84.84(18) . . ?
O21 Mo2 O5 72.40(16) . . ?
O15 Mo2 O5 72.66(15) 3_566 . ?
O13 Mo2 Mo1 136.48(17) . 3_566 ?
O9 Mo2 Mo1 87.17(17) . 3_566 ?
O10 Mo2 Mo1 119.63(14) . 3_566 ?
O21 Mo2 Mo1 34.84(13) . 3_566 ?
O15 Mo2 Mo1 41.91(10) 3_566 3_566 ?
O5 Mo2 Mo1 79.61(11) . 3_566 ?
N5 Cu2 N6 167.2(3) . . ?
N5 Cu2 O4 96.7(2) . . ?
N6 Cu2 O4 83.1(2) . . ?
N5 Cu2 O3 83.2(2) . . ?
N6 Cu2 O3 96.8(2) . . ?
O4 Cu2 O3 179.4(3) . . ?
N5 Cu2 O5W 103.5(2) . . ?
N6 Cu2 O5W 89.3(3) . . ?
O4 Cu2 O5W 86.3(2) . . ?
O3 Cu2 O5W 94.3(2) . . ?
C2 O2 Cu1 113.9(5) . . ?
O2 C2 N12 123.4(7) . . ?
O2 C2 C3 115.3(7) . . ?
N12 C2 C3 121.3(7) . . ?
C1 N2 C3 106.5(7) . . ?
C1 N2 Cu1 141.4(6) . . ?
C3 N2 Cu1 111.6(5) . . ?
O11 Mo3 O19 103.4(2) . . ?
O11 Mo3 O25 101.7(2) . 3_665 ?
O19 Mo3 O25 97.5(2) . 3_665 ?
O11 Mo3 O29 100.9(2) . . ?
O19 Mo3 O29 95.6(2) . . ?
O25 Mo3 O29 150.42(19) 3_665 . ?
O11 Mo3 O30 99.4(2) . . ?
O19 Mo3 O30 157.14(19) . . ?
O25 Mo3 O30 78.56(18) 3_665 . ?
O29 Mo3 O30 79.10(18) . . ?
O11 Mo3 O30 175.9(2) . 3_665 ?
O19 Mo3 O30 80.41(18) . 3_665 ?
O25 Mo3 O30 79.03(17) 3_665 3_665 ?
O29 Mo3 O30 77.16(17) . 3_665 ?
O30 Mo3 O30 76.73(17) . 3_665 ?
O11 Mo3 Mo4 91.68(17) . 3_665 ?
O19 Mo3 Mo4 133.20(15) . 3_665 ?
O25 Mo3 Mo4 35.72(13) 3_665 3_665 ?
O29 Mo3 Mo4 125.04(13) . 3_665 ?
O30 Mo3 Mo4 45.99(12) . 3_665 ?
O30 Mo3 Mo4 86.62(10) 3_665 3_665 ?
C26 O3 Cu2 114.1(5) . . ?
C5 N3 C25 109.6(7) . . ?
C7 C3 N2 108.8(6) . . ?
C7 C3 C2 136.1(7) . . ?
N2 C3 C2 115.0(6) . . ?
O31 Mo4 O24 104.5(2) . . ?
O31 Mo4 O23 98.6(2) . . ?
O24 Mo4 O23 102.0(2) . . ?
O31 Mo4 O25 101.8(2) . . ?
O24 Mo4 O25 97.6(2) . . ?
O23 Mo4 O25 147.01(19) . . ?
O31 Mo4 O30 157.4(2) . 3_665 ?
O24 Mo4 O30 98.1(2) . 3_665 ?
O23 Mo4 O30 78.05(18) . 3_665 ?
O25 Mo4 O30 73.11(16) . 3_665 ?
O31 Mo4 O29 85.4(2) . . ?
O24 Mo4 O29 167.01(19) . . ?
O23 Mo4 O29 84.42(18) . . ?
O25 Mo4 O29 71.80(17) . . ?
O30 Mo4 O29 72.02(16) 3_665 . ?
O31 Mo4 Mo3 136.35(17) . 3_665 ?
O24 Mo4 Mo3 88.63(16) . 3_665 ?
O23 Mo4 Mo3 119.43(15) . 3_665 ?
O25 Mo4 Mo3 34.60(13) . 3_665 ?
O30 Mo4 Mo3 41.38(11) 3_665 3_665 ?
O29 Mo4 Mo3 78.38(11) . 3_665 ?
O1 C4 N11 123.4(7) . . ?
O1 C4 C9 116.6(7) . . ?
N11 C4 C9 120.0(7) . . ?
C1 N4 C7 106.4(7) . . ?
C6 O4 Cu2 112.5(4) . . ?
O32 Mo5 O16 104.7(2) . . ?
O32 Mo5 O12 102.1(2) . . ?
O16 Mo5 O12 102.3(2) . . ?
O32 Mo5 O5 97.9(2) . . ?
O16 Mo5 O5 98.0(2) . . ?
O12 Mo5 O5 146.69(19) . . ?
O32 Mo5 O15 158.9(2) . . ?
O16 Mo5 O15 95.6(2) . . ?
O12 Mo5 O15 78.79(18) . . ?
O5 Mo5 O15 73.14(16) . . ?
O32 Mo5 O21 87.3(2) . . ?
O16 Mo5 O21 165.5(2) . . ?
O12 Mo5 O21 82.79(18) . . ?
O5 Mo5 O21 71.76(16) . . ?
O15 Mo5 O21 71.83(15) . . ?
N1 C5 N3 108.8(7) . . ?
Mo1 O5 Mo5 109.5(2) . . ?
Mo1 O5 Mo2 109.83(19) . . ?
Mo5 O5 Mo2 103.52(19) . . ?
C10 N5 C8 105.6(6) . . ?
C10 N5 Cu2 142.4(6) . . ?
C8 N5 Cu2 111.5(5) . . ?
O27 Mo6 O28 104.3(3) . . ?
O27 Mo6 O26 104.1(2) . . ?
O28 Mo6 O26 103.5(2) . . ?
O27 Mo6 O29 99.3(2) . . ?
O28 Mo6 O29 96.4(2) . . ?
O26 Mo6 O29 144.19(19) . . ?
O27 Mo6 O30 156.8(2) . . ?
O28 Mo6 O30 98.1(2) . . ?
O26 Mo6 O30 76.12(18) . . ?
O29 Mo6 O30 71.78(16) . . ?
O27 Mo6 O25 86.0(2) . . ?
O28 Mo6 O25 164.6(2) . . ?
O26 Mo6 O25 84.67(19) . . ?
O29 Mo6 O25 70.26(17) . . ?
O30 Mo6 O25 70.89(15) . . ?
C12 N6 C14 106.4(7) . . ?
C12 N6 Cu2 141.6(6) . . ?
C14 N6 Cu2 109.8(5) . . ?
O4 C6 N9 123.2(7) . . ?
O4 C6 C14 117.3(6) . . ?
N9 C6 C14 119.5(7) . . ?
O8 Mo7 O7 105.6(3) . . ?
O8 Mo7 O12 104.2(2) . 3_566 ?
O7 Mo7 O12 98.9(2) . 3_566 ?
O8 Mo7 O10 102.1(2) . . ?
O7 Mo7 O10 98.6(2) . . ?
O12 Mo7 O10 142.99(19) 3_566 . ?
O8 Mo7 O17 90.4(2) . . ?
O7 Mo7 O17 164.0(2) . . ?
O12 Mo7 O17 77.15(18) 3_566 . ?
O10 Mo7 O17 77.06(18) . . ?
O8 Mo7 O15 159.9(2) . 3_566 ?
O7 Mo7 O15 94.5(2) . 3_566 ?
O12 Mo7 O15 73.72(16) 3_566 3_566 ?
O10 Mo7 O15 72.63(17) . 3_566 ?
O17 Mo7 O15 69.55(15) . 3_566 ?
C4 N11 C20 126.4(6) . . ?
C19 C27 C20 110.8(6) . . ?
C12 N7 C13 109.3(7) . . ?
O14 Mo8 O20 104.7(3) . . ?
O14 Mo8 O26 105.2(3) . 3_665 ?
O20 Mo8 O26 101.1(3) . 3_665 ?
O14 Mo8 O23 101.1(2) . . ?
O20 Mo8 O23 96.3(2) . . ?
O26 Mo8 O23 143.34(19) 3_665 . ?
O14 Mo8 O19 89.3(2) . . ?
O20 Mo8 O19 165.2(2) . . ?
O26 Mo8 O19 79.20(19) 3_665 . ?
O23 Mo8 O19 76.02(18) . . ?
O14 Mo8 O30 158.5(2) . 3_665 ?
O20 Mo8 O30 96.5(2) . 3_665 ?
O26 Mo8 O30 73.62(17) 3_665 3_665 ?
O23 Mo8 O30 72.55(17) . 3_665 ?
O19 Mo8 O30 69.26(15) . 3_665 ?
C15 C19 C27 110.6(6) . . ?
C10 N8 C11 107.5(7) . . ?
C25 C9 N1 108.5(6) . . ?
C25 C9 C4 138.6(7) . . ?
N1 C9 C4 112.8(7) . . ?
C26 N10 C24 124.5(6) 1_655 . ?
Mo2 O10 Mo7 118.8(2) . . ?
N3 C25 C9 105.5(7) . . ?
C14 C13 N7 106.0(7) . . ?
C2 N12 C16 126.1(6) . . ?
Mo5 O12 Mo7 116.2(2) . 3_566 ?
C24 C28 C15 110.9(6) . . ?
N6 C12 N7 109.6(8) . . ?
C13 C14 N6 108.7(7) . . ?
C13 C14 C6 137.4(7) . . ?
N6 C14 C6 113.8(7) . . ?
Mo1 O15 Mo5 92.69(16) . . ?
Mo1 O15 Mo2 91.97(16) . 3_566 ?
Mo5 O15 Mo2 163.7(2) . 3_566 ?
Mo1 O15 Mo1 104.52(17) . 3_566 ?
Mo5 O15 Mo1 97.31(16) . 3_566 ?
Mo2 O15 Mo1 96.59(16) 3_566 3_566 ?
Mo1 O15 Mo7 164.4(2) . 3_566 ?
Mo5 O15 Mo7 85.02(14) . 3_566 ?
Mo2 O15 Mo7 86.30(14) 3_566 3_566 ?
Mo1 O15 Mo7 91.08(14) 3_566 3_566 ?
N12 C16 C23 110.5(5) . . ?
N12 C16 C22 108.8(6) . . ?
C23 C16 C22 109.7(6) . . ?
Mo1 O17 Mo7 118.7(2) . . ?
C29 C18 C23 110.7(6) . . ?
Mo3 O19 Mo8 117.9(2) . . ?
C21 C29 C18 111.5(6) . . ?
N11 C20 C24 109.9(6) . . ?
N11 C20 C27 107.0(6) . . ?
C24 C20 C27 110.6(6) . . ?
Mo1 O21 Mo2 109.5(2) 3_566 . ?
Mo1 O21 Mo5 110.3(2) 3_566 . ?
Mo2 O21 Mo5 103.68(18) . . ?
C29 C21 C22 109.7(6) . . ?
C21 C22 C16 112.1(7) . . ?
N9 C23 C16 109.8(6) . . ?
N9 C23 C18 107.8(6) . . ?
C16 C23 C18 112.2(6) . . ?
Mo4 O23 Mo8 117.4(2) . . ?
N10 C24 C28 109.3(6) . . ?
N10 C24 C20 108.6(6) . . ?
C28 C24 C20 110.7(6) . . ?
Mo3 O25 Mo4 109.7(2) 3_665 . ?
Mo3 O25 Mo6 110.76(19) 3_665 . ?
Mo4 O25 Mo6 103.14(19) . . ?
N5 C10 N8 110.6(7) . . ?
C8 C11 N8 107.9(7) . . ?
Mo6 O26 Mo8 120.7(3) . 3_665 ?
C3 C7 N4 107.6(7) . . ?
C11 C8 N5 108.4(7) . . ?
C11 C8 C26 138.2(7) . . ?
N5 C8 C26 113.4(6) . . ?
Mo3 O29 Mo6 110.3(2) . . ?
Mo3 O29 Mo4 110.6(2) . . ?
Mo6 O29 Mo4 104.61(19) . . ?
O3 C26 N10 123.6(7) . 1_455 ?
O3 C26 C8 117.3(6) . . ?
N10 C26 C8 119.1(7) 1_455 . ?
Mo3 O30 Mo4 92.63(17) . 3_665 ?
Mo3 O30 Mo3 103.27(17) . 3_665 ?
Mo4 O30 Mo3 97.41(17) 3_665 3_665 ?
Mo3 O30 Mo6 91.87(16) . . ?
Mo4 O30 Mo6 163.9(2) 3_665 . ?
Mo3 O30 Mo6 96.54(16) 3_665 . ?
Mo3 O30 Mo8 164.3(2) . 3_665 ?
Mo4 O30 Mo8 86.61(14) 3_665 3_665 ?
Mo3 O30 Mo8 92.32(15) 3_665 3_665 ?
Mo6 O30 Mo8 84.91(14) . 3_665 ?
C6 N9 C23 123.4(6) . . ?
C19 C15 C28 109.4(6) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.220
