# 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 1003521'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Cu Mo4 N4 O15, 3(H2 O) '
_chemical_formula_sum            'C12 H16 Cu Mo4 N4 O18'
_chemical_formula_weight         951.59

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'
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'
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'
H H 0.0000 0.0000 '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                   8.252(6)
_cell_length_b                   9.073(6)
_cell_length_c                   16.414(11)
_cell_angle_alpha                88.681(9)
_cell_angle_beta                 80.237(9)
_cell_angle_gamma                70.809(8)
_cell_volume                     1143.1(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6438
_cell_measurement_theta_min      2.0465
_cell_measurement_theta_max      27.5049

_exptl_crystal_description       Platy
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_process_details   Higashi,T.(1995).

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11254
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetl/netI     0.0524
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5134
_reflns_number_gt                4559
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1300P)²+60.1538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   
'geometrically placed on ligand, H on water found from E-map'
_refine_ls_hydrogen_treatment    
'riding model for ligands, H atoms on water were refined with O-H dfix restriction'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5134
_refine_ls_number_parameters     373
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.2451
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.04738(13) 0.63512(12) 0.54546(6) 0.0074(3) Uani 1 1 d . . .
Mo2 Mo -0.04337(15) 0.51596(12) 0.18726(6) 0.0108(3) Uani 1 1 d . . .
Mo3 Mo 0.09009(14) 0.70893(12) 0.35171(6) 0.0099(3) Uani 1 1 d . . .
Mo4 Mo -0.02094(16) 0.32416(13) -0.01417(7) 0.0130(3) Uani 1 1 d . . .
Cu1 Cu 0.03482(19) 1.11123(17) 0.26556(9) 0.0073(3) Uani 1 1 d . . .
O1 O 0.4726(11) 0.8333(10) 0.4697(5) 0.0090(16) Uani 1 1 d . . .
O2 O 0.0339(14) 1.0086(12) 0.1491(6) 0.019(2) Uani 1 1 d D . .
H2A H 0.08(2) 1.04(2) 0.104(6) 0.028 Uiso 1 1 d D . .
H2B H 0.05(3) 0.918(9) 0.132(11) 0.028 Uiso 1 1 d D . .
O3 O 0.0143(13) 0.8921(11) 0.3120(5) 0.0124(18) Uani 1 1 d . . .
O4 O 0.3087(14) 0.6544(12) 0.3239(7) 0.022(2) Uani 1 1 d . . .
O5 O 0.0710(12) 0.7812(10) 0.4634(5) 0.0108(17) Uani 1 1 d . . .
O6 O 0.2550(12) 0.5455(11) 0.5587(6) 0.0122(18) Uani 1 1 d . . .
O7 O -0.0452(12) 0.7638(11) 0.6311(6) 0.0132(18) Uani 1 1 d . . .
O8 O 0.0567(12) 0.5262(10) 0.4292(5) 0.0094(17) Uani 1 1 d . . .
O9 O 0.0348(16) 0.5891(12) 0.2729(6) 0.024(2) Uani 1 1 d . . .
O10 O 0.0518(13) 0.3148(11) 0.1939(6) 0.0134(18) Uani 1 1 d . . .
O11 O -0.2550(15) 0.5556(13) 0.2279(7) 0.027(2) Uani 1 1 d . . .
O12 O -0.0784(14) 0.4955(12) 0.0681(6) 0.017(2) Uani 1 1 d . . .
O13 O 0.1531(15) 0.1862(12) 0.0163(6) 0.023(2) Uani 1 1 d . . .
O14 O -0.1917(16) 0.2548(14) 0.0199(7) 0.026(2) Uani 1 1 d . . .
O15 O -0.0215(13) 0.7142(11) 0.1291(6) 0.0145(19) Uani 1 1 d . . .
O1W O 0.2560(18) 0.4708(15) 0.0866(9) 0.035(3) Uani 1 1 d D . .
H1WB H 0.27(3) 0.381(9) 0.105(11) 0.052 Uiso 1 1 d D . .
H1WA H 0.31(3) 0.48(2) 0.039(6) 0.052 Uiso 1 1 d D . .
O2W O -0.4865(18) 0.181(2) 0.0105(10) 0.057(5) Uani 1 1 d D . .
H2WB H -0.52(3) 0.102(18) 0.00(2) 0.085 Uiso 1 1 d D . .
H2WA H -0.392(16) 0.20(3) 0.002(19) 0.085 Uiso 1 1 d D . .
O3W O 0.471(3) 0.6245(18) 0.1255(9) 0.055(5) Uani 1 1 d D . .
H3WA H 0.49(4) 0.62(4) 0.175(6) 0.082 Uiso 1 1 d D . .
H3WB H 0.38(2) 0.66(3) 0.102(17) 0.082 Uiso 1 1 d D . .
N2 N 0.7505(14) 0.7902(12) 0.4177(6) 0.0081(19) Uani 1 1 d . . .
N1 N 0.2910(14) 1.0149(12) 0.2566(7) 0.010(2) Uani 1 1 d . . .
N3 N 0.7363(14) 0.7552(12) 0.5025(6) 0.009(2) Uani 1 1 d . . .
C1 C 0.4010(16) 1.0136(14) 0.1860(8) 0.012(2) Uani 1 1 d . . .
H1 H 0.3551 1.0564 0.1381 0.014 Uiso 1 1 calc R . .
C2 C 0.5801(17) 0.9511(17) 0.1814(8) 0.015(3) Uani 1 1 d . . .
H2 H 0.6561 0.9470 0.1304 0.018 Uiso 1 1 calc R . .
C3 C 0.6471(17) 0.8943(14) 0.2528(8) 0.012(2) Uani 1 1 d . . .
H3 H 0.7692 0.8563 0.2520 0.014 Uiso 1 1 calc R . .
C4 C 0.5297(18) 0.8945(16) 0.3260(8) 0.015(3) Uani 1 1 d . . .
C5 C 0.3531(16) 0.9560(14) 0.3239(8) 0.010(2) Uani 1 1 d . . .
H5 H 0.2730 0.9560 0.3729 0.012 Uiso 1 1 calc R . .
C6 C 0.5940(18) 0.8357(16) 0.4012(8) 0.014(3) Uani 1 1 d . . .
C7 C 0.5726(15) 0.7818(13) 0.5316(7) 0.006(2) Uani 1 1 d U . .
C8 C 0.4855(15) 0.7633(13) 0.6134(7) 0.008(2) Uani 1 1 d . . .
C9 C 0.5844(17) 0.6990(15) 0.6755(9) 0.015(3) Uani 1 1 d . . .
H9 H 0.7080 0.6638 0.6636 0.018 Uiso 1 1 calc R . .
C10 C 0.4990(16) 0.6881(15) 0.7530(8) 0.011(2) Uani 1 1 d . . .
H10 H 0.5626 0.6442 0.7958 0.013 Uiso 1 1 calc R . .
C11 C 0.3190(16) 0.7418(15) 0.7685(7) 0.011(2) Uani 1 1 d . . .
H11 H 0.2607 0.7338 0.8227 0.013 Uiso 1 1 calc R . .
C12 C 0.3039(10) 0.8185(9) 0.6330(5) 0.009(2) Uani 1 1 d . . .
H12 H 0.2371 0.8660 0.5919 0.010 Uiso 1 1 calc R . .
N4 N 0.2229(10) 0.8050(9) 0.7098(5) 0.010(2) Uani 1 1 d 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 O6 1.687(9) . ?
Mo1 O7 1.746(9) . ?
Mo1 O5 1.899(9) . ?
Mo1 O8 1.931(9) 2_566 ?
Mo1 O8 2.148(9) . ?
Mo1 Mo3 3.219(2) . ?
Mo2 O11 1.681(11) . ?
Mo2 O10 1.743(9) . ?
Mo2 O9 1.860(10) . ?
Mo2 O12 2.046(9) . ?
Mo2 O15 2.062(9) . ?
Mo2 Mo4 3.203(2) 2_565 ?
Mo3 O4 1.689(11) . ?
Mo3 O3 1.727(9) . ?
Mo3 O9 1.912(10) . ?
Mo3 O5 1.925(9) . ?
Mo3 O8 2.128(8) . ?
Mo4 O13 1.707(11) . ?
Mo4 O14 1.730(11) . ?
Mo4 O15 1.879(9) 2_565 ?
Mo4 O12 1.965(10) . ?
Mo4 O12 2.168(9) 2_565 ?
Mo4 Mo2 3.203(2) 2_565 ?
Cu1 N4 1.981(8) 2_576 ?
Cu1 N1 1.985(11) . ?
Cu1 O7 2.091(9) 2_576 ?
Cu1 O2 2.147(10) . ?
Cu1 O3 2.161(9) . ?
Cu1 O10 2.197(9) 1_565 ?
O1 C6 1.378(15) . ?
O1 C7 1.393(14) . ?
O2 H2A 0.840(10) . ?
O2 H2B 0.840(10) . ?
O7 Cu1 2.091(9) 2_576 ?
O8 Mo1 1.931(9) 2_566 ?
O10 Cu1 2.197(9) 1_545 ?
O12 Mo4 2.168(9) 2_565 ?
O15 Mo4 1.879(9) 2_565 ?
O1W H1WB 0.840(10) . ?
O1W H1WA 0.841(10) . ?
O2W H2WB 0.840(10) . ?
O2W H2WA 0.840(10) . ?
O3W H3WA 0.840(10) . ?
O3W H3WB 0.840(10) . ?
N2 C6 1.294(18) . ?
N2 N3 1.414(14) . ?
N1 C5 1.324(16) . ?
N1 C1 1.344(17) . ?
N3 C7 1.298(16) . ?
C1 C2 1.387(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(19) . ?
C4 C6 1.448(18) . ?
C5 H5 0.9500 . ?
C7 C8 1.446(16) . ?
C8 C12 1.396(14) . ?
C8 C9 1.410(18) . ?
C9 C10 1.363(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(18) . ?
C10 H10 0.9500 . ?
C11 N4 1.349(14) . ?
C11 H11 0.9500 . ?
C12 N4 1.3469 . ?
C12 H12 0.9500 . ?
N4 Cu1 1.981(8) 2_576 ?

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
O6 Mo1 O7 104.4(4) . . ?
O6 Mo1 O5 102.5(4) . . ?
O7 Mo1 O5 99.1(4) . . ?
O6 Mo1 O8 102.6(4) . 2_566 ?
O7 Mo1 O8 102.4(4) . 2_566 ?
O5 Mo1 O8 141.4(4) . 2_566 ?
O6 Mo1 O8 99.1(4) . . ?
O7 Mo1 O8 156.4(4) . . ?
O5 Mo1 O8 73.8(3) . . ?
O8 Mo1 O8 73.7(4) 2_566 . ?
O6 Mo1 Mo3 102.7(3) . . ?
O7 Mo1 Mo3 129.3(3) . . ?
O5 Mo1 Mo3 32.9(3) . . ?
O8 Mo1 Mo3 112.3(3) 2_566 . ?
O8 Mo1 Mo3 40.9(2) . . ?
O11 Mo2 O10 105.5(5) . . ?
O11 Mo2 O9 100.6(6) . . ?
O10 Mo2 O9 101.1(5) . . ?
O11 Mo2 O12 94.4(5) . . ?
O10 Mo2 O12 92.6(4) . . ?
O9 Mo2 O12 156.0(4) . . ?
O11 Mo2 O15 106.6(5) . . ?
O10 Mo2 O15 145.7(4) . . ?
O9 Mo2 O15 84.4(4) . . ?
O12 Mo2 O15 73.3(4) . . ?
O11 Mo2 Mo4 113.7(4) . 2_565 ?
O10 Mo2 Mo4 119.3(3) . 2_565 ?
O9 Mo2 Mo4 114.2(3) . 2_565 ?
O12 Mo2 Mo4 42.0(3) . 2_565 ?
O15 Mo2 Mo4 33.8(3) . 2_565 ?
O4 Mo3 O3 104.4(5) . . ?
O4 Mo3 O9 100.7(5) . . ?
O3 Mo3 O9 99.5(4) . . ?
O4 Mo3 O5 98.6(5) . . ?
O3 Mo3 O5 96.0(4) . . ?
O9 Mo3 O5 151.3(4) . . ?
O4 Mo3 O8 102.6(4) . . ?
O3 Mo3 O8 152.3(4) . . ?
O9 Mo3 O8 81.4(4) . . ?
O5 Mo3 O8 73.8(3) . . ?
O4 Mo3 Mo1 101.9(4) . . ?
O3 Mo3 Mo1 125.0(3) . . ?
O9 Mo3 Mo1 121.6(3) . . ?
O5 Mo3 Mo1 32.4(3) . . ?
O8 Mo3 Mo1 41.4(2) . . ?
O13 Mo4 O14 103.3(6) . . ?
O13 Mo4 O15 102.5(5) . 2_565 ?
O14 Mo4 O15 103.1(5) . 2_565 ?
O13 Mo4 O12 103.0(4) . . ?
O14 Mo4 O12 99.2(5) . . ?
O15 Mo4 O12 141.0(4) 2_565 . ?
O13 Mo4 O12 105.4(5) . 2_565 ?
O14 Mo4 O12 151.1(5) . 2_565 ?
O15 Mo4 O12 74.3(4) 2_565 2_565 ?
O12 Mo4 O12 70.8(4) . 2_565 ?
O13 Mo4 Mo2 117.9(4) . 2_565 ?
O14 Mo4 Mo2 125.8(4) . 2_565 ?
O15 Mo4 Mo2 37.6(3) 2_565 2_565 ?
O12 Mo4 Mo2 103.7(3) . 2_565 ?
O12 Mo4 Mo2 39.1(2) 2_565 2_565 ?
N4 Cu1 N1 171.9(4) 2_576 . ?
N4 Cu1 O7 89.6(3) 2_576 2_576 ?
N1 Cu1 O7 86.2(4) . 2_576 ?
N4 Cu1 O2 92.3(4) 2_576 . ?
N1 Cu1 O2 92.8(4) . . ?
O7 Cu1 O2 171.8(4) 2_576 . ?
N4 Cu1 O3 87.2(4) 2_576 . ?
N1 Cu1 O3 87.3(4) . . ?
O7 Cu1 O3 105.3(3) 2_576 . ?
O2 Cu1 O3 82.8(4) . . ?
N4 Cu1 O10 92.6(3) 2_576 1_565 ?
N1 Cu1 O10 94.1(4) . 1_565 ?
O7 Cu1 O10 86.5(4) 2_576 1_565 ?
O2 Cu1 O10 85.4(4) . 1_565 ?
O3 Cu1 O10 168.2(3) . 1_565 ?
C6 O1 C7 103.5(9) . . ?
Cu1 O2 H2A 121(10) . . ?
Cu1 O2 H2B 135(10) . . ?
H2A O2 H2B 96(10) . . ?
Mo3 O3 Cu1 154.9(6) . . ?
Mo1 O5 Mo3 114.6(4) . . ?
Mo1 O7 Cu1 153.8(6) . 2_576 ?
Mo1 O8 Mo3 149.2(5) 2_566 . ?
Mo1 O8 Mo1 106.3(4) 2_566 . ?
Mo3 O8 Mo1 97.7(4) . . ?
Mo2 O9 Mo3 167.2(6) . . ?
Mo2 O10 Cu1 143.9(5) . 1_545 ?
Mo4 O12 Mo2 136.1(5) . . ?
Mo4 O12 Mo4 109.2(4) . 2_565 ?
Mo2 O12 Mo4 98.9(4) . 2_565 ?
Mo4 O15 Mo2 108.7(4) 2_565 . ?
H1WB O1W H1WA 119(3) . . ?
H2WB O2W H2WA 135(4) . . ?
H3WA O3W H3WB 135(10) . . ?
C6 N2 N3 106.6(10) . . ?
C5 N1 C1 120.0(11) . . ?
C5 N1 Cu1 117.9(9) . . ?
C1 N1 Cu1 122.0(9) . . ?
C7 N3 N2 107.6(10) . . ?
N1 C1 C2 121.4(11) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.0(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.6(12) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.0(12) . . ?
C5 C4 C6 121.6(12) . . ?
C3 C4 C6 120.3(12) . . ?
N1 C5 C4 122.8(12) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 O1 111.8(11) . . ?
N2 C6 C4 130.7(12) . . ?
O1 C6 C4 117.4(12) . . ?
N3 C7 O1 110.5(10) . . ?
N3 C7 C8 131.0(11) . . ?
O1 C7 C8 118.5(10) . . ?
C12 C8 C9 119.6(11) . . ?
C12 C8 C7 120.5(10) . . ?
C9 C8 C7 119.8(11) . . ?
C10 C9 C8 118.7(12) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 119.3(12) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 122.6(11) . . ?
N4 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
N4 C12 C8 120.5(6) . . ?
N4 C12 H12 119.8 . . ?
C8 C12 H12 119.8 . . ?
C12 N4 C11 119.3(6) . . ?
C12 N4 Cu1 118.6(2) . 2_576 ?
C11 N4 Cu1 122.0(7) . 2_576 ?

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
O6 Mo1 Mo3 O4 -6.2(5) . . . . ?
O7 Mo1 Mo3 O4 114.7(5) . . . . ?
O5 Mo1 Mo3 O4 87.2(6) . . . . ?
O8 Mo1 Mo3 O4 -115.8(5) 2_566 . . . ?
O8 Mo1 Mo3 O4 -95.5(5) . . . . ?
O6 Mo1 Mo3 O3 -123.5(5) . . . . ?
O7 Mo1 Mo3 O3 -2.6(6) . . . . ?
O5 Mo1 Mo3 O3 -30.1(6) . . . . ?
O8 Mo1 Mo3 O3 126.9(5) 2_566 . . . ?
O8 Mo1 Mo3 O3 147.1(5) . . . . ?
O6 Mo1 Mo3 O9 104.5(6) . . . . ?
O7 Mo1 Mo3 O9 -134.6(6) . . . . ?
O5 Mo1 Mo3 O9 -162.1(7) . . . . ?
O8 Mo1 Mo3 O9 -5.1(5) 2_566 . . . ?
O8 Mo1 Mo3 O9 15.1(6) . . . . ?
O6 Mo1 Mo3 O5 -93.4(6) . . . . ?
O7 Mo1 Mo3 O5 27.5(6) . . . . ?
O8 Mo1 Mo3 O5 157.0(6) 2_566 . . . ?
O8 Mo1 Mo3 O5 177.3(6) . . . . ?
O6 Mo1 Mo3 O8 89.3(5) . . . . ?
O7 Mo1 Mo3 O8 -149.8(5) . . . . ?
O5 Mo1 Mo3 O8 -177.3(6) . . . . ?
O8 Mo1 Mo3 O8 -20.2(6) 2_566 . . . ?
O4 Mo3 O3 Cu1 -22.1(13) . . . . ?
O9 Mo3 O3 Cu1 -125.8(12) . . . . ?
O5 Mo3 O3 Cu1 78.4(12) . . . . ?
O8 Mo3 O3 Cu1 144.6(10) . . . . ?
Mo1 Mo3 O3 Cu1 94.1(12) . . . . ?
N4 Cu1 O3 Mo3 -160.4(12) 2_576 . . . ?
N1 Cu1 O3 Mo3 13.8(12) . . . . ?
O7 Cu1 O3 Mo3 -71.5(13) 2_576 . . . ?
O2 Cu1 O3 Mo3 107.0(13) . . . . ?
O10 Cu1 O3 Mo3 110.7(18) 1_565 . . . ?
O6 Mo1 O5 Mo3 94.2(5) . . . . ?
O7 Mo1 O5 Mo3 -158.8(5) . . . . ?
O8 Mo1 O5 Mo3 -35.4(9) 2_566 . . . ?
O8 Mo1 O5 Mo3 -1.9(4) . . . . ?
O4 Mo3 O5 Mo1 -98.8(6) . . . . ?
O3 Mo3 O5 Mo1 155.6(5) . . . . ?
O9 Mo3 O5 Mo1 33.0(12) . . . . ?
O8 Mo3 O5 Mo1 1.9(4) . . . . ?
O6 Mo1 O7 Cu1 14.2(13) . . . 2_576 ?
O5 Mo1 O7 Cu1 -91.3(12) . . . 2_576 ?
O8 Mo1 O7 Cu1 120.9(12) 2_566 . . 2_576 ?
O8 Mo1 O7 Cu1 -161.5(8) . . . 2_576 ?
Mo3 Mo1 O7 Cu1 -106.0(12) . . . 2_576 ?
O4 Mo3 O8 Mo1 -124.8(10) . . . 2_566 ?
O3 Mo3 O8 Mo1 68.5(13) . . . 2_566 ?
O9 Mo3 O8 Mo1 -25.7(10) . . . 2_566 ?
O5 Mo3 O8 Mo1 139.8(10) . . . 2_566 ?
Mo1 Mo3 O8 Mo1 141.3(12) . . . 2_566 ?
O4 Mo3 O8 Mo1 93.9(5) . . . . ?
O3 Mo3 O8 Mo1 -72.9(9) . . . . ?
O9 Mo3 O8 Mo1 -167.0(5) . . . . ?
O5 Mo3 O8 Mo1 -1.5(3) . . . . ?
O6 Mo1 O8 Mo1 100.6(5) . . . 2_566 ?
O7 Mo1 O8 Mo1 -83.6(10) . . . 2_566 ?
O5 Mo1 O8 Mo1 -159.0(5) . . . 2_566 ?
O8 Mo1 O8 Mo1 0.0 2_566 . . 2_566 ?
Mo3 Mo1 O8 Mo1 -160.5(6) . . . 2_566 ?
O6 Mo1 O8 Mo3 -98.9(4) . . . . ?
O7 Mo1 O8 Mo3 76.9(10) . . . . ?
O5 Mo1 O8 Mo3 1.6(4) . . . . ?
O8 Mo1 O8 Mo3 160.5(6) 2_566 . . . ?
O11 Mo2 O9 Mo3 -77(3) . . . . ?
O10 Mo2 O9 Mo3 175(3) . . . . ?
O12 Mo2 O9 Mo3 51(4) . . . . ?
O15 Mo2 O9 Mo3 29(3) . . . . ?
Mo4 Mo2 O9 Mo3 46(3) 2_565 . . . ?
O4 Mo3 O9 Mo2 -113(3) . . . . ?
O3 Mo3 O9 Mo2 -7(3) . . . . ?
O5 Mo3 O9 Mo2 115(3) . . . . ?
O8 Mo3 O9 Mo2 145(3) . . . . ?
Mo1 Mo3 O9 Mo2 135(3) . . . . ?
O11 Mo2 O10 Cu1 -29.4(10) . . . 1_545 ?
O9 Mo2 O10 Cu1 75.1(9) . . . 1_545 ?
O12 Mo2 O10 Cu1 -124.7(9) . . . 1_545 ?
O15 Mo2 O10 Cu1 171.6(6) . . . 1_545 ?
Mo4 Mo2 O10 Cu1 -158.8(7) 2_565 . . 1_545 ?
O13 Mo4 O12 Mo2 -24.8(9) . . . . ?
O14 Mo4 O12 Mo2 81.3(8) . . . . ?
O15 Mo4 O12 Mo2 -154.4(6) 2_565 . . . ?
O12 Mo4 O12 Mo2 -126.8(10) 2_565 . . . ?
Mo2 Mo4 O12 Mo2 -148.2(6) 2_565 . . . ?
O13 Mo4 O12 Mo4 102.0(5) . . . 2_565 ?
O14 Mo4 O12 Mo4 -151.9(5) . . . 2_565 ?
O15 Mo4 O12 Mo4 -27.6(9) 2_565 . . 2_565 ?
O12 Mo4 O12 Mo4 0.0 2_565 . . 2_565 ?
Mo2 Mo4 O12 Mo4 -21.4(5) 2_565 . . 2_565 ?
O11 Mo2 O12 Mo4 -108.8(8) . . . . ?
O10 Mo2 O12 Mo4 -3.0(8) . . . . ?
O9 Mo2 O12 Mo4 122.2(11) . . . . ?
O15 Mo2 O12 Mo4 145.2(8) . . . . ?
Mo4 Mo2 O12 Mo4 130.0(10) 2_565 . . . ?
O11 Mo2 O12 Mo4 121.2(5) . . . 2_565 ?
O10 Mo2 O12 Mo4 -133.0(5) . . . 2_565 ?
O9 Mo2 O12 Mo4 -7.9(14) . . . 2_565 ?
O15 Mo2 O12 Mo4 15.1(4) . . . 2_565 ?
O11 Mo2 O15 Mo4 -108.0(6) . . . 2_565 ?
O10 Mo2 O15 Mo4 50.9(9) . . . 2_565 ?
O9 Mo2 O15 Mo4 152.5(6) . . . 2_565 ?
O12 Mo2 O15 Mo4 -18.3(5) . . . 2_565 ?
N4 Cu1 N1 C5 -9(3) 2_576 . . . ?
O7 Cu1 N1 C5 49.8(9) 2_576 . . . ?
O2 Cu1 N1 C5 -138.4(9) . . . . ?
O3 Cu1 N1 C5 -55.7(9) . . . . ?
O10 Cu1 N1 C5 136.1(9) 1_565 . . . ?
N4 Cu1 N1 C1 173(2) 2_576 . . . ?
O7 Cu1 N1 C1 -127.6(10) 2_576 . . . ?
O2 Cu1 N1 C1 44.2(10) . . . . ?
O3 Cu1 N1 C1 126.9(10) . . . . ?
O10 Cu1 N1 C1 -41.3(10) 1_565 . . . ?
C6 N2 N3 C7 0.0(13) . . . . ?
C5 N1 C1 C2 0.2(19) . . . . ?
Cu1 N1 C1 C2 177.6(10) . . . . ?
N1 C1 C2 C3 -3(2) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C2 C3 C4 C5 -2.1(19) . . . . ?
C2 C3 C4 C6 179.7(13) . . . . ?
C1 N1 C5 C4 1.4(19) . . . . ?
Cu1 N1 C5 C4 -176.1(10) . . . . ?
C3 C4 C5 N1 -0.4(19) . . . . ?
C6 C4 C5 N1 177.8(12) . . . . ?
N3 N2 C6 O1 -0.3(14) . . . . ?
N3 N2 C6 C4 175.9(13) . . . . ?
C7 O1 C6 N2 0.5(14) . . . . ?
C7 O1 C6 C4 -176.3(11) . . . . ?
C5 C4 C6 N2 -171.6(14) . . . . ?
C3 C4 C6 N2 7(2) . . . . ?
C5 C4 C6 O1 4.4(19) . . . . ?
C3 C4 C6 O1 -177.4(11) . . . . ?
N2 N3 C7 O1 0.3(13) . . . . ?
N2 N3 C7 C8 178.8(12) . . . . ?
C6 O1 C7 N3 -0.5(13) . . . . ?
C6 O1 C7 C8 -179.2(11) . . . . ?
N3 C7 C8 C12 171.8(12) . . . . ?
O1 C7 C8 C12 -9.7(16) . . . . ?
N3 C7 C8 C9 -4(2) . . . . ?
O1 C7 C8 C9 174.7(11) . . . . ?
C12 C8 C9 C10 2.0(18) . . . . ?
C7 C8 C9 C10 177.6(11) . . . . ?
C8 C9 C10 C11 -0.7(19) . . . . ?
C9 C10 C11 N4 0.0(19) . . . . ?
C9 C8 C12 N4 -2.7(13) . . . . ?
C7 C8 C12 N4 -178.3(7) . . . . ?
C8 C12 N4 C11 2.1(8) . . . . ?
C8 C12 N4 Cu1 179.0(8) . . . 2_576 ?
C10 C11 N4 C12 -0.7(15) . . . . ?
C10 C11 N4 Cu1 -177.5(9) . . . 2_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O13 0.840(10) 2.11(7) 2.911(15) 160(19) 1_565
O2 H2B O15 0.840(10) 2.11(9) 2.890(13) 153(18) .
O2W H2WA O14 0.840(10) 1.94(9) 2.754(18) 163(29) .
O2W H2WB O13 0.840(10) 2.6(2) 2.945(18) 109(17) 1_455
O3W H3WA O11 0.840(10) 2.3(2) 2.94(2) 131(26) 1_655
O3W H3WB O2W 0.840(10) 2.5(3) 2.82(2) 103(23) 2_565

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.314
####################################################################### 
# 
# 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 1003522'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H8 Cu Mo3 N4 O11'
_chemical_formula_sum            'C12 H8 Cu Mo3 N4 O11'
_chemical_formula_weight         735.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.2951(4)
_cell_length_b                   9.1416(6)
_cell_length_c                   13.2695(7)
_cell_angle_alpha                109.205(6)
_cell_angle_beta                 93.720(4)
_cell_angle_gamma                109.834(5)
_cell_volume                     876.04(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3244
_cell_measurement_theta_min      3.5960
_cell_measurement_theta_max      76.3771

_exptl_crystal_description       platy
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_absorpt_coefficient_mu    19.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1602
_exptl_absorpt_correction_T_max  0.2489
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7287
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetl/netI     0.0465
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         76.56
_reflns_number_total             3632
_reflns_number_gt                3072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0449P)²+0.2709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3632
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.54683(5) 0.77134(5) 0.61217(3) 0.01539(11) Uani 1 1 d . . .
Mo2 Mo 0.59273(5) 0.90282(5) 0.19993(3) 0.01332(10) Uani 1 1 d . . .
Mo3 Mo 0.45320(5) 0.16525(5) 0.05536(3) 0.01321(11) Uani 1 1 d . . .
Cu1 Cu 0.54486(9) 0.58354(10) 0.31688(6) 0.01463(16) Uani 1 1 d . . .
O1 O 0.0232(4) 0.3095(5) -0.0468(3) 0.0189(8) Uani 1 1 d . . .
O2 O 0.5247(5) 0.7475(5) 0.2546(3) 0.0203(8) Uani 1 1 d . . .
O3 O 0.8106(5) 0.9913(5) 0.2438(4) 0.0268(9) Uani 1 1 d . . .
O4 O 0.4672(6) 0.9278(5) 0.6979(3) 0.0260(9) Uani 1 1 d . . .
O5 O 0.5220(6) 0.7664(5) 0.4802(3) 0.0273(9) Uani 1 1 d . . .
O6 O 0.7648(6) 0.8322(6) 0.6595(4) 0.0355(11) Uani 1 1 d . . .
O7 O 0.5692(5) 0.4333(5) 0.3908(3) 0.0194(8) Uani 1 1 d . . .
O8 O 0.5759(5) 0.7515(5) 0.0571(3) 0.0175(7) Uani 1 1 d . . .
O9 O 0.5580(4) 1.0278(5) 0.0966(3) 0.0149(7) Uani 1 1 d . . .
O10 O 0.2469(5) 0.0891(5) 0.0749(3) 0.0252(9) Uani 1 1 d . . .
O11 O 0.5515(5) 0.3561(5) 0.1620(3) 0.0219(8) Uani 1 1 d . . .
N1 N 0.2830(5) 0.4732(5) 0.2752(4) 0.0160(8) Uani 1 1 d . . .
N2 N -0.2372(5) 0.2545(6) -0.0037(4) 0.0162(8) Uani 1 1 d . . .
N3 N -0.2572(5) 0.2220(6) -0.1160(4) 0.0167(9) Uani 1 1 d . . .
N4 N 0.1948(5) 0.3119(5) -0.3314(4) 0.0154(8) Uani 1 1 d . . .
C1 C 0.1878(6) 0.4558(7) 0.3523(4) 0.0175(10) Uani 1 1 d . . .
H1A H 0.2462 0.4908 0.4235 0.021 Uiso 1 1 calc R . .
C2 C 0.0083(7) 0.3884(7) 0.3300(5) 0.0215(11) Uani 1 1 d . . .
H2A H -0.0532 0.3777 0.3851 0.026 Uiso 1 1 calc R . .
C3 C -0.0798(7) 0.3367(7) 0.2249(5) 0.0206(11) Uani 1 1 d . . .
H3A H -0.2014 0.2922 0.2078 0.025 Uiso 1 1 calc R . .
C4 C 0.0191(7) 0.3531(6) 0.1445(4) 0.0164(10) Uani 1 1 d . . .
C5 C 0.2004(7) 0.4238(7) 0.1733(4) 0.0162(10) Uani 1 1 d . . .
H5A H 0.2655 0.4369 0.1201 0.019 Uiso 1 1 calc R . .
C6 C -0.0716(7) 0.3033(7) 0.0326(4) 0.0174(10) Uani 1 1 d . . .
C7 C -0.1014(7) 0.2566(7) -0.1369(4) 0.0168(10) Uani 1 1 d . . .
C8 C -0.0443(7) 0.2514(7) -0.2405(4) 0.0168(10) Uani 1 1 d . . .
C9 C -0.1634(7) 0.1881(7) -0.3382(5) 0.0204(11) Uani 1 1 d . . .
H9A H -0.2832 0.1517 -0.3400 0.025 Uiso 1 1 calc R . .
C10 C -0.0983(7) 0.1810(7) -0.4325(4) 0.0216(11) Uani 1 1 d . . .
H10A H -0.1744 0.1346 -0.4994 0.026 Uiso 1 1 calc R . .
C11 C 0.0796(7) 0.2430(7) -0.4263(4) 0.0195(10) Uani 1 1 d . . .
H11A H 0.1219 0.2369 -0.4902 0.023 Uiso 1 1 calc R . .
C12 C 0.1326(7) 0.3129(7) -0.2408(4) 0.0173(10) Uani 1 1 d . . .
H12A H 0.2116 0.3569 -0.1753 0.021 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 O6 1.707(4) . ?
Mo1 O5 1.734(4) . ?
Mo1 O7 1.776(4) 2_666 ?
Mo1 O4 1.856(4) . ?
Mo2 O3 1.679(4) . ?
Mo2 O2 1.747(4) . ?
Mo2 O8 1.907(4) . ?
Mo2 O4 1.927(4) 2_676 ?
Mo2 O9 2.114(3) . ?
Mo2 Mo3 3.2082(6) 2_665 ?
Mo3 O10 1.688(4) . ?
Mo3 O11 1.724(4) . ?
Mo3 O8 1.920(4) 2_665 ?
Mo3 O9 1.941(3) 1_545 ?
Mo3 O9 2.171(4) 2_665 ?
Mo3 Mo2 3.2082(6) 2_665 ?
Cu1 O2 1.981(4) . ?
Cu1 O7 1.984(4) . ?
Cu1 N1 2.008(4) . ?
Cu1 N4 2.010(4) 2_665 ?
Cu1 O5 2.326(4) . ?
Cu1 O11 2.415(4) . ?
O1 C6 1.360(6) . ?
O1 C7 1.361(6) . ?
O4 Mo2 1.927(4) 2_676 ?
O7 Mo1 1.776(4) 2_666 ?
O8 Mo3 1.920(4) 2_665 ?
O9 Mo3 1.941(3) 1_565 ?
O9 Mo3 2.171(4) 2_665 ?
N1 C5 1.330(7) . ?
N1 C1 1.351(7) . ?
N2 C6 1.294(7) . ?
N2 N3 1.408(6) . ?
N3 C7 1.293(7) . ?
N4 C12 1.336(7) . ?
N4 C11 1.345(7) . ?
N4 Cu1 2.010(4) 2_665 ?
C1 C2 1.373(7) . ?
C2 C3 1.380(8) . ?
C3 C4 1.403(7) . ?
C4 C5 1.389(7) . ?
C4 C6 1.468(7) . ?
C7 C8 1.474(7) . ?
C8 C12 1.383(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.385(8) . ?
C10 C11 1.376(8) . ?

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
O6 Mo1 O5 107.4(2) . . ?
O6 Mo1 O7 110.04(19) . 2_666 ?
O5 Mo1 O7 108.61(19) . 2_666 ?
O6 Mo1 O4 109.3(2) . . ?
O5 Mo1 O4 109.05(19) . . ?
O7 Mo1 O4 112.28(18) 2_666 . ?
O3 Mo2 O2 103.92(19) . . ?
O3 Mo2 O8 100.65(19) . . ?
O2 Mo2 O8 94.88(17) . . ?
O3 Mo2 O4 98.3(2) . 2_676 ?
O2 Mo2 O4 99.24(18) . 2_676 ?
O8 Mo2 O4 152.84(16) . 2_676 ?
O3 Mo2 O9 101.34(17) . . ?
O2 Mo2 O9 154.22(16) . . ?
O8 Mo2 O9 75.37(14) . . ?
O4 Mo2 O9 81.98(15) 2_676 . ?
O3 Mo2 Mo3 103.36(15) . 2_665 ?
O2 Mo2 Mo3 124.87(13) . 2_665 ?
O8 Mo2 Mo3 33.17(10) . 2_665 ?
O4 Mo2 Mo3 122.76(12) 2_676 2_665 ?
O9 Mo2 Mo3 42.21(10) . 2_665 ?
O10 Mo3 O11 104.3(2) . . ?
O10 Mo3 O8 102.25(18) . 2_665 ?
O11 Mo3 O8 97.75(17) . 2_665 ?
O10 Mo3 O9 102.62(18) . 1_545 ?
O11 Mo3 O9 102.29(17) . 1_545 ?
O8 Mo3 O9 142.86(15) 2_665 1_545 ?
O10 Mo3 O9 101.26(17) . 2_665 ?
O11 Mo3 O9 154.26(16) . 2_665 ?
O8 Mo3 O9 73.75(14) 2_665 2_665 ?
O9 Mo3 O9 74.67(15) 1_545 2_665 ?
O10 Mo3 Mo2 104.30(14) . 2_665 ?
O11 Mo3 Mo2 127.23(14) . 2_665 ?
O8 Mo3 Mo2 32.90(11) 2_665 2_665 ?
O9 Mo3 Mo2 113.35(11) 1_545 2_665 ?
O9 Mo3 Mo2 40.86(9) 2_665 2_665 ?
O2 Cu1 O7 175.49(17) . . ?
O2 Cu1 N1 86.64(17) . . ?
O7 Cu1 N1 94.58(17) . . ?
O2 Cu1 N4 87.83(17) . 2_665 ?
O7 Cu1 N4 91.57(17) . 2_665 ?
N1 Cu1 N4 170.11(18) . 2_665 ?
O2 Cu1 O5 85.80(15) . . ?
O7 Cu1 O5 89.85(15) . . ?
N1 Cu1 O5 89.81(17) . . ?
N4 Cu1 O5 97.96(17) 2_665 . ?
O2 Cu1 O11 103.87(15) . . ?
O7 Cu1 O11 80.55(15) . . ?
N1 Cu1 O11 87.01(15) . . ?
N4 Cu1 O11 86.37(16) 2_665 . ?
O5 Cu1 O11 169.61(15) . . ?
C6 O1 C7 102.9(4) . . ?
Mo2 O2 Cu1 157.4(2) . . ?
Mo1 O4 Mo2 173.3(3) . 2_676 ?
Mo1 O5 Cu1 132.3(2) . . ?
Mo1 O7 Cu1 139.1(2) 2_666 . ?
Mo2 O8 Mo3 113.93(18) . 2_665 ?
Mo3 O9 Mo2 150.80(19) 1_565 . ?
Mo3 O9 Mo3 105.33(15) 1_565 2_665 ?
Mo2 O9 Mo3 96.93(14) . 2_665 ?
Mo3 O11 Cu1 152.6(2) . . ?
C5 N1 C1 119.0(4) . . ?
C5 N1 Cu1 121.1(4) . . ?
C1 N1 Cu1 119.8(3) . . ?
C6 N2 N3 106.3(4) . . ?
C7 N3 N2 106.1(4) . . ?
C12 N4 C11 118.2(5) . . ?
C12 N4 Cu1 117.8(3) . 2_665 ?
C11 N4 Cu1 124.0(4) . 2_665 ?
N1 C1 C2 122.7(5) . . ?
C1 C2 C3 119.2(5) . . ?
C2 C3 C4 118.1(5) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 C6 121.3(5) . . ?
C3 C4 C6 119.2(5) . . ?
N1 C5 C4 121.5(5) . . ?
N2 C6 O1 112.3(4) . . ?
N2 C6 C4 128.4(5) . . ?
O1 C6 C4 119.3(4) . . ?
N3 C7 O1 112.5(4) . . ?
N3 C7 C8 129.4(5) . . ?
O1 C7 C8 118.1(4) . . ?
C12 C8 C9 118.9(5) . . ?
C12 C8 C7 119.2(5) . . ?
C9 C8 C7 121.9(5) . . ?
C10 C9 C8 118.1(5) . . ?
C11 C10 C9 119.5(5) . . ?
N4 C11 C10 122.5(5) . . ?
N4 C12 C8 122.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        76.56
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.167
