# 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 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1014808'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 Cu Mo4 N6 O14'
_chemical_formula_weight         988.67

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'
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'

_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                   10.6473(19)
_cell_length_b                   19.752(4)
_cell_length_c                   13.4070(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.396(10)
_cell_angle_gamma                90.00
_cell_volume                     2587.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1919
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.89

_exptl_crystal_description       ?
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896.0
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15125
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.07
_reflns_number_total             4599
_reflns_number_gt                3023
_reflns_threshold_expression     >2sigma(I)

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

_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. 
During the refinement,the restraint commands 'isor' was used to restrain the atoms with ADP problem. The restrained atoms are as follows: N4 C7 C13 C22. These restraint refinement leads to a relatively high restraint value 24.
;

_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)+(0.0462P)²+6.4272P] 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         4582
_refine_ls_number_parameters     388
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_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 0.36602(9) 0.95239(4) 0.40301(6) 0.0124(2) Uani 1 1 d . . .
Mo2 Mo 0.82131(9) 0.90885(4) 0.58212(7) 0.0171(2) Uani 1 1 d . . .
Mo3 Mo 0.63580(9) 0.98233(4) 0.35193(7) 0.0162(2) Uani 1 1 d . . .
Mo4 Mo 0.55108(9) 0.88186(4) 0.62985(7) 0.0164(2) Uani 1 1 d . . .
Cu1 Cu 0.43224(14) 0.82014(7) 0.84584(10) 0.0287(4) Uani 1 1 d . . .
O1 O 0.7430(6) 0.8864(3) 0.6877(5) 0.0178(16) Uani 1 1 d . . .
O2 O 0.8105(6) 0.9673(3) 0.4665(5) 0.0150(15) Uani 1 1 d . . .
O3 O 0.4394(6) 1.0055(3) 0.3164(5) 0.0146(15) Uani 1 1 d . . .
O4 O 0.3677(6) 0.9256(3) 0.5435(5) 0.0141(15) Uani 1 1 d . . .
O5 O 0.3476(6) 0.8762(3) 0.3395(5) 0.0212(17) Uani 1 1 d . . .
O7 O 0.5158(7) 0.8623(3) 0.7404(5) 0.0208(16) Uani 1 1 d . . .
O8 O 0.5818(6) 0.9451(3) 0.5025(5) 0.0131(15) Uani 1 1 d . . .
O9 O 0.9912(6) 0.9061(3) 0.6611(5) 0.0241(17) Uani 1 1 d . . .
O10 O 0.6737(7) 1.0330(3) 0.2665(5) 0.0253(17) Uani 1 1 d . . .
O11 O 0.7960(6) 1.0116(3) 0.6479(5) 0.0140(15) Uani 1 1 d . . .
O12 O 0.5210(7) 0.8088(3) 0.5574(6) 0.0257(17) Uani 1 1 d . . .
O13 O 0.6043(7) 0.9049(3) 0.2921(5) 0.0238(17) Uani 1 1 d . . .
O14 O 0.7828(7) 0.8335(3) 0.5135(5) 0.0223(17) Uani 1 1 d . . .
O1W O 0.5335(7) 0.7283(3) 0.8365(6) 0.0332(19) Uani 1 1 d . . .
N1 N 0.2655(8) 0.7916(4) 0.7240(7) 0.025(2) Uani 1 1 d . . .
N2 N 0.3277(9) 0.8462(4) 0.9359(6) 0.024(2) Uani 1 1 d . . .
N3 N 0.0990(8) 0.7856(4) 0.5598(6) 0.0181(19) Uani 1 1 d . . .
N4 N 0.7582(8) 0.8613(4) 1.1264(6) 0.0138(17) Uani 1 1 d U . .
N5 N 0.5996(9) 0.8539(4) 0.9648(7) 0.029(2) Uani 1 1 d . . .
N6 N 0.1981(8) 0.9064(4) 0.9929(6) 0.0197(19) Uani 1 1 d . . .
C1 C 0.2201(11) 0.8146(5) 0.6241(8) 0.023(2) Uani 1 1 d . . .
H1 H 0.2653 0.8469 0.6000 0.028 Uiso 1 1 calc R . .
C3 C 1.0266(10) 0.8684(5) 1.4113(8) 0.018(2) Uani 1 1 d . . .
H3 H 1.0886 0.8995 1.4568 0.022 Uiso 1 1 calc R . .
C4 C 0.3681(11) 0.8362(5) 1.0451(8) 0.029(3) Uani 1 1 d . . .
H4 H 0.4388 0.8079 1.0877 0.035 Uiso 1 1 calc R . .
C5 C 0.8428(11) 0.7751(5) 1.2742(9) 0.027(3) Uani 1 1 d . . .
H5 H 0.7804 0.7441 1.2287 0.033 Uiso 1 1 calc R . .
C6 C 0.9293(11) 0.7569(5) 1.3787(9) 0.029(3) Uani 1 1 d . . .
H6 H 0.9276 0.7128 1.4021 0.035 Uiso 1 1 calc R . .
C7 C 0.8506(10) 0.8401(5) 1.2385(8) 0.021(2) Uani 1 1 d U . .
C8 C 0.9439(11) 0.8860(5) 1.3085(8) 0.026(3) Uani 1 1 d . . .
H8 H 0.9494 0.9295 1.2840 0.031 Uiso 1 1 calc R . .
C9 C 0.0632(11) 0.7441(5) 0.6260(9) 0.026(3) Uani 1 1 d . . .
H9 H -0.0163 0.7184 0.6052 0.032 Uiso 1 1 calc R . .
C10 C 0.1631(10) 0.7470(5) 0.7266(9) 0.025(3) Uani 1 1 d . . .
H10 H 0.1645 0.7237 0.7873 0.030 Uiso 1 1 calc R . .
C11 C 0.2226(11) 0.8883(5) 0.9073(8) 0.023(3) Uani 1 1 d . . .
H11 H 0.1728 0.9031 0.8367 0.028 Uiso 1 1 calc R . .
C13 C 0.0969(10) 0.9540(5) 0.9967(8) 0.022(2) Uani 1 1 d U . .
C14 C -0.0323(11) 0.9557(5) 0.9128(8) 0.029(3) Uani 1 1 d . . .
H14 H -0.0543 0.9260 0.8545 0.035 Uiso 1 1 calc R . .
C15 C 0.2903(12) 0.8736(5) 1.0813(8) 0.031(3) Uani 1 1 d . . .
H15 H 0.2976 0.8766 1.1526 0.038 Uiso 1 1 calc R . .
C17 C 0.6846(11) 0.8205(6) 1.0515(9) 0.034(3) Uani 1 1 d . . .
H17 H 0.6901 0.7736 1.0571 0.040 Uiso 1 1 calc R . .
C19 C 0.6176(13) 0.9218(6) 0.9960(10) 0.042(3) Uani 1 1 d . . .
H19 H 0.5703 0.9585 0.9548 0.050 Uiso 1 1 calc R . .
C20 C 0.7167(13) 0.9241(6) 1.0974(9) 0.040(3) Uani 1 1 d . . .
H20 H 0.7498 0.9628 1.1391 0.048 Uiso 1 1 calc R . .
C22 C 0.1287(11) 0.9978(5) 1.0833(8) 0.024(2) Uani 1 1 d U . .
H22 H 0.2152 0.9963 1.1395 0.029 Uiso 1 1 calc R . .
C23 C 0.0182(10) 0.8033(4) 0.4489(8) 0.017(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.701(6) . ?
Mo1 O11 1.736(6) 3_676 ?
Mo1 O3 1.944(6) . ?
Mo1 O4 1.950(6) . ?
Mo1 O8 2.155(6) . ?
Mo1 O8 2.336(5) 3_676 ?
Mo1 Mo4 3.2113(12) . ?
Mo1 Mo3 3.2607(14) . ?
Mo2 O9 1.696(6) . ?
Mo2 O14 1.711(6) . ?
Mo2 O2 1.898(6) . ?
Mo2 O1 1.958(6) . ?
Mo2 O11 2.270(6) . ?
Mo2 O8 2.448(6) . ?
Mo2 Mo4 3.2303(14) . ?
Mo2 Mo3 3.2697(13) . ?
Mo3 O10 1.686(7) . ?
Mo3 O13 1.697(6) . ?
Mo3 O2 1.908(6) . ?
Mo3 O3 2.005(6) . ?
Mo3 O4 2.306(6) 3_676 ?
Mo3 O8 2.422(6) . ?
Mo3 Mo4 3.4059(13) 3_676 ?
Mo4 O12 1.699(6) . ?
Mo4 O7 1.711(6) . ?
Mo4 O1 1.878(6) . ?
Mo4 O4 2.025(6) . ?
Mo4 O8 2.242(6) . ?
Mo4 O3 2.328(6) 3_676 ?
Mo4 Mo3 3.4059(13) 3_676 ?
Cu1 N1 1.958(8) . ?
Cu1 N5 1.976(9) . ?
Cu1 N2 2.007(9) . ?
Cu1 O7 2.117(6) . ?
Cu1 O1W 2.140(7) . ?
O3 Mo4 2.328(6) 3_676 ?
O4 Mo3 2.306(6) 3_676 ?
O8 Mo1 2.336(5) 3_676 ?
O11 Mo1 1.736(6) 3_676 ?
N1 C1 1.312(12) . ?
N1 C10 1.413(13) . ?
N2 C11 1.322(12) . ?
N2 C4 1.367(12) . ?
N3 C1 1.361(12) . ?
N3 C9 1.369(12) . ?
N3 C23 1.434(11) . ?
N4 C17 1.283(13) . ?
N4 C20 1.322(13) . ?
N4 C7 1.492(11) . ?
N5 C17 1.330(13) . ?
N5 C19 1.396(13) . ?
N6 C11 1.324(12) . ?
N6 C15 1.365(12) . ?
N6 C13 1.446(12) . ?
C1 H1 0.9300 . ?
C3 C8 1.354(13) . ?
C3 C23 1.397(12) 1_656 ?
C3 H3 0.9300 . ?
C4 C15 1.336(14) . ?
C4 H4 0.9300 . ?
C5 C7 1.384(13) . ?
C5 C6 1.384(14) . ?
C5 H5 0.9300 . ?
C6 C23 1.382(13) 1_656 ?
C6 H6 0.9300 . ?
C7 C8 1.396(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.347(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C22 1.378(13) . ?
C13 C14 1.389(13) . ?
C14 C22 1.395(14) 3_577 ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.350(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C14 1.395(14) 3_577 ?
C22 H22 0.9300 . ?
C23 C6 1.382(13) 1_454 ?
C23 C3 1.397(12) 1_454 ?

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
O5 Mo1 O11 105.5(3) . 3_676 ?
O5 Mo1 O3 99.9(3) . . ?
O11 Mo1 O3 96.7(3) 3_676 . ?
O5 Mo1 O4 101.4(3) . . ?
O11 Mo1 O4 96.8(3) 3_676 . ?
O3 Mo1 O4 150.7(2) . . ?
O5 Mo1 O8 97.7(3) . . ?
O11 Mo1 O8 156.8(2) 3_676 . ?
O3 Mo1 O8 79.8(2) . . ?
O4 Mo1 O8 77.6(2) . . ?
O5 Mo1 O8 173.5(3) . 3_676 ?
O11 Mo1 O8 81.0(2) 3_676 3_676 ?
O3 Mo1 O8 77.9(2) . 3_676 ?
O4 Mo1 O8 78.6(2) . 3_676 ?
O8 Mo1 O8 75.9(2) . 3_676 ?
O5 Mo1 Mo4 89.8(2) . . ?
O11 Mo1 Mo4 133.7(2) 3_676 . ?
O3 Mo1 Mo4 123.96(18) . . ?
O4 Mo1 Mo4 36.90(18) . . ?
O8 Mo1 Mo4 44.17(16) . . ?
O8 Mo1 Mo4 86.43(14) 3_676 . ?
O5 Mo1 Mo3 89.5(2) . . ?
O11 Mo1 Mo3 131.6(2) 3_676 . ?
O3 Mo1 Mo3 34.94(18) . . ?
O4 Mo1 Mo3 125.52(18) . . ?
O8 Mo1 Mo3 47.96(16) . . ?
O8 Mo1 Mo3 85.25(16) 3_676 . ?
Mo4 Mo1 Mo3 90.98(3) . . ?
O9 Mo2 O14 106.1(3) . . ?
O9 Mo2 O2 103.4(3) . . ?
O14 Mo2 O2 99.5(3) . . ?
O9 Mo2 O1 101.4(3) . . ?
O14 Mo2 O1 96.4(3) . . ?
O2 Mo2 O1 145.3(3) . . ?
O9 Mo2 O11 92.7(3) . . ?
O14 Mo2 O11 161.0(3) . . ?
O2 Mo2 O11 78.2(2) . . ?
O1 Mo2 O11 76.8(2) . . ?
O9 Mo2 O8 161.8(3) . . ?
O14 Mo2 O8 91.9(3) . . ?
O2 Mo2 O8 75.6(2) . . ?
O1 Mo2 O8 73.3(2) . . ?
O11 Mo2 O8 69.2(2) . . ?
O9 Mo2 Mo4 133.2(2) . . ?
O14 Mo2 Mo4 85.4(2) . . ?
O2 Mo2 Mo4 119.47(19) . . ?
O1 Mo2 Mo4 31.86(18) . . ?
O11 Mo2 Mo4 79.53(16) . . ?
O8 Mo2 Mo4 43.88(14) . . ?
O9 Mo2 Mo3 134.3(2) . . ?
O14 Mo2 Mo3 87.3(2) . . ?
O2 Mo2 Mo3 30.88(19) . . ?
O1 Mo2 Mo3 120.77(18) . . ?
O11 Mo2 Mo3 81.35(15) . . ?
O8 Mo2 Mo3 47.48(14) . . ?
Mo4 Mo2 Mo3 90.48(3) . . ?
O10 Mo3 O13 105.6(3) . . ?
O10 Mo3 O2 102.7(3) . . ?
O13 Mo3 O2 100.8(3) . . ?
O10 Mo3 O3 102.2(3) . . ?
O13 Mo3 O3 95.8(3) . . ?
O2 Mo3 O3 144.9(3) . . ?
O10 Mo3 O4 90.6(3) . 3_676 ?
O13 Mo3 O4 161.9(3) . 3_676 ?
O2 Mo3 O4 83.1(2) . 3_676 ?
O3 Mo3 O4 72.3(2) . 3_676 ?
O10 Mo3 O8 161.1(3) . . ?
O13 Mo3 O8 93.0(3) . . ?
O2 Mo3 O8 76.1(2) . . ?
O3 Mo3 O8 72.3(2) . . ?
O4 Mo3 O8 70.51(19) 3_676 . ?
O10 Mo3 Mo1 135.9(2) . . ?
O13 Mo3 Mo1 84.9(2) . . ?
O2 Mo3 Mo1 117.46(19) . . ?
O3 Mo3 Mo1 33.74(17) . . ?
O4 Mo3 Mo1 77.70(16) 3_676 . ?
O8 Mo3 Mo1 41.36(14) . . ?
O10 Mo3 Mo2 133.4(2) . . ?
O13 Mo3 Mo2 88.8(2) . . ?
O2 Mo3 Mo2 30.71(19) . . ?
O3 Mo3 Mo2 120.51(18) . . ?
O4 Mo3 Mo2 85.76(14) 3_676 . ?
O8 Mo3 Mo2 48.17(14) . . ?
Mo1 Mo3 Mo2 88.49(3) . . ?
O10 Mo3 Mo4 83.4(2) . 3_676 ?
O13 Mo3 Mo4 137.0(2) . 3_676 ?
O2 Mo3 Mo4 118.40(18) . 3_676 ?
O3 Mo3 Mo4 41.67(16) . 3_676 ?
O4 Mo3 Mo4 35.32(15) 3_676 3_676 ?
O8 Mo3 Mo4 80.82(14) . 3_676 ?
Mo1 Mo3 Mo4 62.57(3) . 3_676 ?
Mo2 Mo3 Mo4 115.66(3) . 3_676 ?
O12 Mo4 O7 104.3(3) . . ?
O12 Mo4 O1 101.8(3) . . ?
O7 Mo4 O1 103.3(3) . . ?
O12 Mo4 O4 96.6(3) . . ?
O7 Mo4 O4 95.6(3) . . ?
O1 Mo4 O4 149.3(2) . . ?
O12 Mo4 O8 95.1(3) . . ?
O7 Mo4 O8 159.0(3) . . ?
O1 Mo4 O8 79.9(2) . . ?
O4 Mo4 O8 74.1(2) . . ?
O12 Mo4 O3 164.7(3) . 3_676 ?
O7 Mo4 O3 86.8(3) . 3_676 ?
O1 Mo4 O3 85.4(2) . 3_676 ?
O4 Mo4 O3 71.5(2) . 3_676 ?
O8 Mo4 O3 72.6(2) . 3_676 ?
O12 Mo4 Mo1 85.5(2) . . ?
O7 Mo4 Mo1 130.9(2) . . ?
O1 Mo4 Mo1 121.88(18) . . ?
O4 Mo4 Mo1 35.32(17) . . ?
O8 Mo4 Mo1 42.03(16) . . ?
O3 Mo4 Mo1 79.25(15) 3_676 . ?
O12 Mo4 Mo2 90.4(2) . . ?
O7 Mo4 Mo2 136.7(2) . . ?
O1 Mo4 Mo2 33.40(19) . . ?
O4 Mo4 Mo2 123.28(18) . . ?
O8 Mo4 Mo2 49.19(16) . . ?
O3 Mo4 Mo2 88.33(16) 3_676 . ?
Mo1 Mo4 Mo2 90.04(3) . . ?
O12 Mo4 Mo3 136.7(2) . 3_676 ?
O7 Mo4 Mo3 77.3(2) . 3_676 ?
O1 Mo4 Mo3 120.23(19) . 3_676 ?
O4 Mo4 Mo3 41.18(17) . 3_676 ?
O8 Mo4 Mo3 83.22(15) . 3_676 ?
O3 Mo4 Mo3 34.93(16) 3_676 3_676 ?
Mo1 Mo4 Mo3 64.54(3) . 3_676 ?
Mo2 Mo4 Mo3 118.42(3) . 3_676 ?
N1 Cu1 N5 176.8(4) . . ?
N1 Cu1 N2 92.3(4) . . ?
N5 Cu1 N2 88.0(3) . . ?
N1 Cu1 O7 92.2(3) . . ?
N5 Cu1 O7 85.6(3) . . ?
N2 Cu1 O7 141.4(3) . . ?
N1 Cu1 O1W 91.0(3) . . ?
N5 Cu1 O1W 91.1(3) . . ?
N2 Cu1 O1W 131.7(3) . . ?
O7 Cu1 O1W 86.5(3) . . ?
Mo4 O1 Mo2 114.7(3) . . ?
Mo2 O2 Mo3 118.4(3) . . ?
Mo1 O3 Mo3 111.3(3) . . ?
Mo1 O3 Mo4 108.0(3) . 3_676 ?
Mo3 O3 Mo4 103.4(2) . 3_676 ?
Mo1 O4 Mo4 107.8(3) . . ?
Mo1 O4 Mo3 112.1(3) . 3_676 ?
Mo4 O4 Mo3 103.5(2) . 3_676 ?
Mo4 O7 Cu1 164.1(4) . . ?
Mo1 O8 Mo4 93.8(2) . . ?
Mo1 O8 Mo1 104.1(2) . 3_676 ?
Mo4 O8 Mo1 98.3(2) . 3_676 ?
Mo1 O8 Mo3 90.7(2) . . ?
Mo4 O8 Mo3 163.4(3) . . ?
Mo1 O8 Mo3 96.0(2) 3_676 . ?
Mo1 O8 Mo2 163.6(3) . . ?
Mo4 O8 Mo2 86.93(19) . . ?
Mo1 O8 Mo2 92.0(2) 3_676 . ?
Mo3 O8 Mo2 84.3(2) . . ?
Mo1 O11 Mo2 117.8(3) 3_676 . ?
C1 N1 C10 105.4(8) . . ?
C1 N1 Cu1 126.6(7) . . ?
C10 N1 Cu1 127.7(7) . . ?
C11 N2 C4 105.7(9) . . ?
C11 N2 Cu1 126.5(7) . . ?
C4 N2 Cu1 126.4(7) . . ?
C1 N3 C9 106.2(8) . . ?
C1 N3 C23 125.6(8) . . ?
C9 N3 C23 127.7(9) . . ?
C17 N4 C20 109.2(9) . . ?
C17 N4 C7 124.5(8) . . ?
C20 N4 C7 124.7(8) . . ?
C17 N5 C19 104.4(9) . . ?
C17 N5 Cu1 128.4(8) . . ?
C19 N5 Cu1 122.6(8) . . ?
C11 N6 C15 107.6(8) . . ?
C11 N6 C13 127.8(8) . . ?
C15 N6 C13 124.6(8) . . ?
N1 C1 N3 111.9(9) . . ?
N1 C1 H1 124.0 . . ?
N3 C1 H1 124.0 . . ?
C8 C3 C23 119.7(9) . 1_656 ?
C8 C3 H3 120.2 . . ?
C23 C3 H3 120.2 1_656 . ?
C15 C4 N2 109.4(9) . . ?
C15 C4 H4 125.3 . . ?
N2 C4 H4 125.3 . . ?
C7 C5 C6 118.9(9) . . ?
C7 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C23 C6 C5 121.2(9) 1_656 . ?
C23 C6 H6 119.4 1_656 . ?
C5 C6 H6 119.4 . . ?
C5 C7 C8 119.7(9) . . ?
C5 C7 N4 120.1(9) . . ?
C8 C7 N4 120.2(8) . . ?
C3 C8 C7 121.2(9) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 N3 108.2(10) . . ?
C10 C9 H9 125.9 . . ?
N3 C9 H9 125.9 . . ?
C9 C10 N1 108.2(10) . . ?
C9 C10 H10 125.9 . . ?
N1 C10 H10 125.9 . . ?
N2 C11 N6 110.7(9) . . ?
N2 C11 H11 124.6 . . ?
N6 C11 H11 124.6 . . ?
C22 C13 C14 120.0(10) . . ?
C22 C13 N6 120.0(9) . . ?
C14 C13 N6 120.0(9) . . ?
C13 C14 C22 119.5(10) . 3_577 ?
C13 C14 H14 120.2 . . ?
C22 C14 H14 120.2 3_577 . ?
C4 C15 N6 106.4(9) . . ?
C4 C15 H15 126.8 . . ?
N6 C15 H15 126.8 . . ?
N4 C17 N5 111.5(9) . . ?
N4 C17 H17 124.3 . . ?
N5 C17 H17 124.3 . . ?
C20 C19 N5 107.1(10) . . ?
C20 C19 H19 126.5 . . ?
N5 C19 H19 126.5 . . ?
N4 C20 C19 107.5(10) . . ?
N4 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
C13 C22 C14 120.5(10) . 3_577 ?
C13 C22 H22 119.8 . . ?
C14 C22 H22 119.8 3_577 . ?
C6 C23 C3 119.2(9) 1_454 1_454 ?
C6 C23 N3 120.8(8) 1_454 . ?
C3 C23 N3 120.0(8) 1_454 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.199
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1014809'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 Cu Mo12 N12 O44 P'
_chemical_formula_weight         2590.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.158(5)
_cell_length_b                   12.946(5)
_cell_length_c                   13.292(5)
_cell_angle_alpha                97.478(5)
_cell_angle_beta                 112.381(5)
_cell_angle_gamma                104.018(5)
_cell_volume                     1668.8(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3170
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236.0
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8358
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.24
_reflns_number_total             6050
_reflns_number_gt                4282
_reflns_threshold_expression     >2sigma(I)

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

_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. 
During the refinement, the command 'omit -3 50.5' was used to omit the weak reflection above 50.5 degree. The restraint commands 'isor'was used to restrain the atoms with ADP problem . The restrained atoms are as follows: O1 O2 O3 O5 O8 O9 O11 O12 O13 O15 O19 O20 O2W O3W N3 and C12 . Command 'DELU' was used to atoms C2 and N3 with 'Hirshfeld errors'. These restraint refinement leads to a relatively high restraint value 97.The central atom P is disorderly surrounded by a cube of eight half-occupied oxygen atoms with isotropic refinements (O11 O12 O19 O20 and their symmetrical oxygen atoms).
;

_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)+(0.1334P)²+17.1338P] 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         5962
_refine_ls_number_parameters     509
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.037
_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
Mo2 Mo 1.03259(11) -0.12196(9) 0.23165(10) 0.0350(3) Uani 1 1 d . . .
Mo1 Mo 1.07692(10) 0.16492(8) 0.26671(9) 0.0322(3) Uani 1 1 d . . .
Mo3 Mo 0.74962(11) 0.10242(9) 0.03839(9) 0.0358(3) Uani 1 1 d . . .
Mo5 Mo 1.04277(11) 0.28613(8) 0.03582(9) 0.0310(3) Uani 1 1 d . . .
Mo6 Mo 0.70539(11) -0.18393(8) -0.00109(9) 0.0327(3) Uani 1 1 d . . .
Mo4 Mo 0.67332(11) -0.05830(9) -0.22746(10) 0.0421(3) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0505(6) Uani 1 2 d S . .
P1 P 1.0000 0.0000 0.0000 0.0086(6) Uani 1 2 d S . .
N1 N 0.5737(10) 0.5458(7) 0.3246(8) 0.030(2) Uani 1 1 d . . .
O4 O 0.5684(9) -0.2721(7) -0.0014(8) 0.043(2) Uani 1 1 d . . .
O7 O 1.0433(10) -0.1854(8) 0.3349(8) 0.048(2) Uani 1 1 d . . .
O16 O 1.0616(11) 0.4184(7) 0.0545(9) 0.060(3) Uani 1 1 d . . .
O19 O 0.9773(13) 0.0986(10) 0.0564(10) 0.014(3) Uani 0.50 1 d PU . .
O11 O 0.9481(13) -0.1053(10) 0.0299(10) 0.014(3) Uani 0.50 1 d PU . .
N16 N 0.6102(10) 0.8946(8) 0.3398(8) 0.029(2) Uani 1 1 d . . .
O14 O 1.1054(9) 0.2339(7) 0.3932(7) 0.040(2) Uani 1 1 d . . .
N18 N 0.1390(11) 0.5929(9) 0.3185(9) 0.041(3) Uani 1 1 d . . .
O3 O 0.6332(10) 0.1480(8) 0.0599(10) 0.054(3) Uani 1 1 d . . .
N2 N 0.5635(11) 0.5401(8) 0.1567(9) 0.036(2) Uani 1 1 d . . .
C9 C 0.4066(12) 0.7346(10) 0.2359(10) 0.034(3) Uani 1 1 d . . .
H9 H 0.4300 0.7276 0.1758 0.040 Uiso 1 1 calc R . .
C6 C 0.3365(13) 0.7602(11) 0.4161(10) 0.039(3) Uani 1 1 d . . .
H6 H 0.3109 0.7689 0.4747 0.047 Uiso 1 1 calc R . .
C7 C 0.2580(12) 0.6730(9) 0.3218(10) 0.030(3) Uani 1 1 d . . .
O18 O 0.8810(9) 0.1291(10) 0.1895(8) 0.059(3) Uani 1 1 d . . .
C5 C 0.4527(13) 0.8337(10) 0.4220(10) 0.035(3) Uani 1 1 d . . .
H5 H 0.5072 0.8917 0.4851 0.042 Uiso 1 1 calc R . .
C14 C 0.5014(13) 0.4971(9) 0.2149(10) 0.033(3) Uani 1 1 d . . .
H14 H 0.4185 0.4405 0.1841 0.039 Uiso 1 1 calc R . .
O5 O 0.6899(13) -0.0486(7) 0.0469(8) 0.063(3) Uani 1 1 d U . .
O15 O 1.0985(10) 0.2714(8) 0.1931(8) 0.047(2) Uani 1 1 d U . .
C2 C 0.8168(14) 1.0095(14) 0.4076(13) 0.059(4) Uani 1 1 d U . .
H2 H 0.9044 1.0553 0.4567 0.070 Uiso 1 1 calc R . .
C8 C 0.2907(14) 0.6600(10) 0.2309(11) 0.040(3) Uani 1 1 d . . .
H8 H 0.2355 0.6022 0.1676 0.047 Uiso 1 1 calc R . .
C17 C 0.5725(13) 0.6058(9) 0.5085(10) 0.035(3) Uani 1 1 d . . .
H17 H 0.6205 0.6771 0.5129 0.042 Uiso 1 1 calc R . .
O12 O 1.0737(12) 0.0143(10) 0.1324(10) 0.013(3) Uani 0.50 1 d PU . .
O20 O 0.8437(12) -0.0269(9) -0.0294(10) 0.012(2) Uani 0.50 1 d PU . .
O2 O 0.6678(14) 0.0476(8) -0.1176(8) 0.068(3) Uani 1 1 d U . .
O17 O 0.8597(9) 0.2271(10) 0.0244(8) 0.060(3) Uani 1 1 d . . .
O9 O 1.2187(12) -0.0612(10) 0.2635(10) 0.069(3) Uani 1 1 d U . .
O8 O 1.0288(11) 0.0123(8) 0.2857(12) 0.070(3) Uani 1 1 d U . .
C15 C 0.6886(13) 0.6265(10) 0.3378(11) 0.038(3) Uani 1 1 d . . .
H15 H 0.7571 0.6744 0.4044 0.046 Uiso 1 1 calc R . .
C18 C 0.5382(14) 0.5834(10) 0.5928(11) 0.037(3) Uani 1 1 d . . .
H18 H 0.5647 0.6393 0.6559 0.045 Uiso 1 1 calc R . .
C4 C 0.4874(12) 0.8198(9) 0.3315(9) 0.028(2) Uani 1 1 d . . .
C3 C 0.7285(13) 0.9457(12) 0.4358(11) 0.048(4) Uani 1 1 d . . .
H3 H 0.7439 0.9371 0.5077 0.058 Uiso 1 1 calc R . .
O1 O 0.6350(13) -0.1656(8) -0.1515(8) 0.065(3) Uani 1 1 d U . .
N3 N 0.7579(11) 0.9966(9) 0.2964(9) 0.042(3) Uani 1 1 d U . .
H21 H 0.7956 1.0278 0.2578 0.051 Uiso 1 1 calc R . .
C13 C 0.6801(14) 0.6206(11) 0.2330(11) 0.042(3) Uani 1 1 d . . .
H13 H 0.7444 0.6650 0.2153 0.050 Uiso 1 1 calc R . .
C16 C 0.5348(12) 0.5205(9) 0.4145(9) 0.028(2) Uani 1 1 d . . .
O10 O 0.8379(9) -0.1693(9) 0.1435(7) 0.051(3) Uani 1 1 d . . .
O23 O 0.5207(9) -0.0841(7) -0.3324(7) 0.0373(19) Uani 1 1 d . . .
O21 O 1.2180(9) 0.2857(9) 0.0544(7) 0.050(3) Uani 1 1 d . . .
O22 O 0.9748(9) 0.2397(9) -0.1172(7) 0.048(2) Uani 1 1 d . . .
N4 N -0.0656(12) 0.4817(9) 0.2590(11) 0.054(3) Uani 1 1 d . . .
C1 C 0.6328(12) 0.9282(11) 0.2560(10) 0.035(3) Uani 1 1 d . . .
H1 H 0.5701 0.9066 0.1809 0.042 Uiso 1 1 calc R . .
C10 C 0.0164(13) 0.5539(11) 0.2315(12) 0.042(3) Uani 1 1 d . . .
H10 H -0.0078 0.5736 0.1635 0.051 Uiso 1 1 calc R . .
C12 C 0.132(2) 0.5398(16) 0.4009(18) 0.083(6) Uani 1 1 d U . .
H12 H 0.2030 0.5513 0.4710 0.100 Uiso 1 1 calc R . .
C20 C 0.010(2) 0.4714(17) 0.3643(17) 0.091(7) Uani 1 1 d . . .
H20 H -0.0212 0.4239 0.4023 0.109 Uiso 1 1 calc R . .
O1W O 0.7175(11) 0.3876(8) 0.0522(9) 0.057(3) Uani 1 1 d . . .
H1WA H 0.6923 0.3198 0.0539 0.069 Uiso 1 1 d R . .
H1WB H 0.7868 0.4199 0.1182 0.069 Uiso 1 1 d R . .
O13 O 1.2492(12) 0.1491(9) 0.2932(10) 0.068(3) Uani 1 1 d U . .
O2W O 0.6899(19) 0.3054(17) 0.2918(14) 0.074(6) Uani 0.60 1 d PU . .
O3W O 0.887(4) 0.259(3) 0.454(4) 0.105(13) Uani 0.40 1 d PU . .


_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
Mo2 O7 1.670(8) . ?
Mo2 O8 1.809(10) . ?
Mo2 O9 1.888(12) . ?
Mo2 O10 1.923(9) . ?
Mo2 O22 1.972(9) 2_755 ?
Mo2 O12 2.395(12) . ?
Mo1 O14 1.670(8) . ?
Mo1 O15 1.812(9) . ?
Mo1 O13 1.885(12) . ?
Mo1 O18 1.930(9) . ?
Mo1 O8 1.993(10) . ?
Mo1 O12 2.450(12) . ?
Mo1 O19 2.516(13) . ?
Mo3 O3 1.652(8) . ?
Mo3 O17 1.855(10) . ?
Mo3 O2 1.870(10) . ?
Mo3 O18 1.907(9) . ?
Mo3 O5 1.940(9) . ?
Mo3 O20 2.428(12) . ?
Mo3 O19 2.473(13) . ?
Mo5 O16 1.647(8) . ?
Mo5 O22 1.832(9) . ?
Mo5 O21 1.877(9) . ?
Mo5 O17 1.938(9) . ?
Mo5 O15 1.991(10) . ?
Mo5 O11 2.430(12) 2_755 ?
Mo5 O19 2.444(12) . ?
Mo6 O4 1.670(8) . ?
Mo6 O5 1.856(9) . ?
Mo6 O10 1.877(9) . ?
Mo6 O1 1.920(10) . ?
Mo6 O21 1.932(9) 2_755 ?
Mo6 O20 2.403(12) . ?
Mo6 O11 2.499(13) . ?
Mo4 O23 1.659(8) . ?
Mo4 O1 1.881(10) . ?
Mo4 O2 1.898(11) . ?
Mo4 O13 1.922(12) 2_755 ?
Mo4 O9 1.950(12) 2_755 ?
Mo4 O12 2.492(12) 2_755 ?
Mo4 O20 2.500(12) . ?
Cu1 N2 1.878(10) 2_665 ?
Cu1 N2 1.878(10) . ?
P1 O11 1.512(12) 2_755 ?
P1 O11 1.512(12) . ?
P1 O19 1.519(12) . ?
P1 O19 1.519(12) 2_755 ?
P1 O20 1.571(12) 2_755 ?
P1 O20 1.571(12) . ?
P1 O12 1.596(12) 2_755 ?
P1 O12 1.596(12) . ?
N1 C14 1.340(15) . ?
N1 C15 1.377(15) . ?
N1 C16 1.467(14) . ?
O19 O11 1.654(17) 2_755 ?
O19 O20 1.792(17) . ?
O11 O19 1.654(17) 2_755 ?
O11 O20 1.758(17) . ?
O11 O12 1.778(17) . ?
O11 Mo5 2.430(12) 2_755 ?
N16 C1 1.334(15) . ?
N16 C3 1.372(15) . ?
N16 C4 1.429(15) . ?
N18 C10 1.331(17) . ?
N18 C12 1.383(19) . ?
N18 C7 1.455(15) . ?
N2 C14 1.311(15) . ?
N2 C13 1.368(17) . ?
C9 C4 1.388(16) . ?
C9 C8 1.387(17) . ?
C6 C5 1.377(17) . ?
C6 C7 1.389(17) . ?
C7 C8 1.390(17) . ?
C5 C4 1.400(16) . ?
C2 N3 1.337(18) . ?
C2 C3 1.33(2) . ?
C17 C18 1.358(17) . ?
C17 C16 1.404(16) . ?
O12 Mo4 2.492(12) 2_755 ?
O9 Mo4 1.950(12) 2_755 ?
C15 C13 1.350(18) . ?
C18 C16 1.363(16) 2_666 ?
N3 C1 1.315(16) . ?
C16 C18 1.363(16) 2_666 ?
O21 Mo6 1.932(9) 2_755 ?
O22 Mo2 1.972(9) 2_755 ?
N4 C10 1.331(17) . ?
N4 C20 1.37(2) . ?
C12 C20 1.29(3) . ?
O13 Mo4 1.922(12) 2_755 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo2 O8 104.4(5) . . ?
O7 Mo2 O9 101.5(5) . . ?
O8 Mo2 O9 90.2(5) . . ?
O7 Mo2 O10 100.9(5) . . ?
O8 Mo2 O10 90.1(4) . . ?
O9 Mo2 O10 156.8(5) . . ?
O7 Mo2 O22 100.4(4) . 2_755 ?
O8 Mo2 O22 155.1(5) . 2_755 ?
O9 Mo2 O22 86.5(4) . 2_755 ?
O10 Mo2 O22 83.5(4) . 2_755 ?
O7 Mo2 O12 161.8(5) . . ?
O8 Mo2 O12 63.8(5) . . ?
O9 Mo2 O12 66.3(5) . . ?
O10 Mo2 O12 93.2(4) . . ?
O22 Mo2 O12 92.5(4) 2_755 . ?
O14 Mo1 O15 103.8(4) . . ?
O14 Mo1 O13 101.9(5) . . ?
O15 Mo1 O13 93.3(5) . . ?
O14 Mo1 O18 100.4(5) . . ?
O15 Mo1 O18 90.0(4) . . ?
O13 Mo1 O18 156.0(5) . . ?
O14 Mo1 O8 99.1(5) . . ?
O15 Mo1 O8 156.9(5) . . ?
O13 Mo1 O8 84.8(5) . . ?
O18 Mo1 O8 82.9(5) . . ?
O14 Mo1 O12 155.5(4) . . ?
O15 Mo1 O12 97.8(4) . . ?
O13 Mo1 O12 64.9(5) . . ?
O18 Mo1 O12 91.1(5) . . ?
O8 Mo1 O12 60.6(5) . . ?
O14 Mo1 O19 160.0(4) . . ?
O15 Mo1 O19 64.8(4) . . ?
O13 Mo1 O19 95.3(5) . . ?
O18 Mo1 O19 64.7(4) . . ?
O8 Mo1 O19 92.4(5) . . ?
O12 Mo1 O19 43.5(4) . . ?
O3 Mo3 O17 102.0(5) . . ?
O3 Mo3 O2 102.3(6) . . ?
O17 Mo3 O2 89.8(5) . . ?
O3 Mo3 O18 100.2(5) . . ?
O17 Mo3 O18 89.0(4) . . ?
O2 Mo3 O18 157.1(5) . . ?
O3 Mo3 O5 100.5(5) . . ?
O17 Mo3 O5 157.5(5) . . ?
O2 Mo3 O5 86.6(4) . . ?
O18 Mo3 O5 85.7(4) . . ?
O3 Mo3 O20 157.9(5) . . ?
O17 Mo3 O20 96.6(5) . . ?
O2 Mo3 O20 65.4(4) . . ?
O18 Mo3 O20 92.0(5) . . ?
O5 Mo3 O20 61.8(5) . . ?
O3 Mo3 O19 159.1(5) . . ?
O17 Mo3 O19 63.7(5) . . ?
O2 Mo3 O19 93.2(5) . . ?
O18 Mo3 O19 66.0(4) . . ?
O5 Mo3 O19 94.3(5) . . ?
O20 Mo3 O19 42.9(4) . . ?
O16 Mo5 O22 102.2(5) . . ?
O16 Mo5 O21 101.3(5) . . ?
O22 Mo5 O21 91.6(4) . . ?
O16 Mo5 O17 101.3(5) . . ?
O22 Mo5 O17 89.3(4) . . ?
O21 Mo5 O17 156.6(5) . . ?
O16 Mo5 O15 100.8(5) . . ?
O22 Mo5 O15 156.8(4) . . ?
O21 Mo5 O15 86.7(4) . . ?
O17 Mo5 O15 83.4(4) . . ?
O16 Mo5 O11 161.5(5) . 2_755 ?
O22 Mo5 O11 65.7(4) . 2_755 ?
O21 Mo5 O11 66.5(4) . 2_755 ?
O17 Mo5 O11 92.8(5) . 2_755 ?
O15 Mo5 O11 92.6(4) . 2_755 ?
O16 Mo5 O19 158.8(5) . . ?
O22 Mo5 O19 92.6(5) . . ?
O21 Mo5 O19 93.2(5) . . ?
O17 Mo5 O19 63.4(5) . . ?
O15 Mo5 O19 64.4(4) . . ?
O11 Mo5 O19 39.7(4) 2_755 . ?
O4 Mo6 O5 102.5(5) . . ?
O4 Mo6 O10 101.0(5) . . ?
O5 Mo6 O10 90.1(4) . . ?
O4 Mo6 O1 101.8(5) . . ?
O5 Mo6 O1 88.1(4) . . ?
O10 Mo6 O1 157.0(5) . . ?
O4 Mo6 O21 100.1(4) . 2_755 ?
O5 Mo6 O21 157.3(5) . 2_755 ?
O10 Mo6 O21 86.8(4) . 2_755 ?
O1 Mo6 O21 86.1(4) . 2_755 ?
O4 Mo6 O20 159.9(4) . . ?
O5 Mo6 O20 63.3(5) . . ?
O10 Mo6 O20 93.5(5) . . ?
O1 Mo6 O20 65.4(5) . . ?
O21 Mo6 O20 94.4(4) 2_755 . ?
O4 Mo6 O11 158.1(4) . . ?
O5 Mo6 O11 94.2(5) . . ?
O10 Mo6 O11 64.5(4) . . ?
O1 Mo6 O11 92.8(5) . . ?
O21 Mo6 O11 64.3(4) 2_755 . ?
O20 Mo6 O11 42.0(4) . . ?
O23 Mo4 O1 101.2(5) . . ?
O23 Mo4 O2 101.1(5) . . ?
O1 Mo4 O2 89.0(4) . . ?
O23 Mo4 O13 101.5(5) . 2_755 ?
O1 Mo4 O13 88.9(5) . 2_755 ?
O2 Mo4 O13 157.4(5) . 2_755 ?
O23 Mo4 O9 100.2(5) . 2_755 ?
O1 Mo4 O9 158.5(5) . 2_755 ?
O2 Mo4 O9 88.8(5) . 2_755 ?
O13 Mo4 O9 85.1(5) 2_755 2_755 ?
O23 Mo4 O12 157.5(4) . 2_755 ?
O1 Mo4 O12 95.4(5) . 2_755 ?
O2 Mo4 O12 94.2(5) . 2_755 ?
O13 Mo4 O12 63.6(4) 2_755 2_755 ?
O9 Mo4 O12 63.5(4) 2_755 2_755 ?
O23 Mo4 O20 157.1(4) . . ?
O1 Mo4 O20 63.7(4) . . ?
O2 Mo4 O20 63.5(4) . . ?
O13 Mo4 O20 95.6(5) 2_755 . ?
O9 Mo4 O20 96.4(4) 2_755 . ?
O12 Mo4 O20 45.3(4) 2_755 . ?
N2 Cu1 N2 180.0(3) 2_665 . ?
O11 P1 O11 180.0(12) 2_755 . ?
O11 P1 O19 66.2(7) 2_755 . ?
O11 P1 O19 113.8(7) . . ?
O11 P1 O19 113.8(7) 2_755 2_755 ?
O11 P1 O19 66.2(7) . 2_755 ?
O19 P1 O19 180.0(11) . 2_755 ?
O11 P1 O20 69.5(6) 2_755 2_755 ?
O11 P1 O20 110.5(6) . 2_755 ?
O19 P1 O20 109.1(6) . 2_755 ?
O19 P1 O20 70.9(6) 2_755 2_755 ?
O11 P1 O20 110.5(6) 2_755 . ?
O11 P1 O20 69.5(6) . . ?
O19 P1 O20 70.9(6) . . ?
O19 P1 O20 109.1(6) 2_755 . ?
O20 P1 O20 180.0(14) 2_755 . ?
O11 P1 O12 69.7(6) 2_755 2_755 ?
O11 P1 O12 110.3(6) . 2_755 ?
O19 P1 O12 107.5(6) . 2_755 ?
O19 P1 O12 72.5(6) 2_755 2_755 ?
O20 P1 O12 105.2(6) 2_755 2_755 ?
O20 P1 O12 74.8(6) . 2_755 ?
O11 P1 O12 110.3(6) 2_755 . ?
O11 P1 O12 69.7(6) . . ?
O19 P1 O12 72.5(6) . . ?
O19 P1 O12 107.5(6) 2_755 . ?
O20 P1 O12 74.8(6) 2_755 . ?
O20 P1 O12 105.2(6) . . ?
O12 P1 O12 180.0(14) 2_755 . ?
C14 N1 C15 108.0(9) . . ?
C14 N1 C16 126.0(10) . . ?
C15 N1 C16 126.0(10) . . ?
P1 O19 O11 56.7(6) . 2_755 ?
P1 O19 O20 55.9(6) . . ?
O11 O19 O20 94.5(8) 2_755 . ?
P1 O19 Mo5 126.4(7) . . ?
O11 O19 Mo5 69.7(6) 2_755 . ?
O20 O19 Mo5 134.9(7) . . ?
P1 O19 Mo3 123.1(7) . . ?
O11 O19 Mo3 133.5(8) 2_755 . ?
O20 O19 Mo3 67.2(5) . . ?
Mo5 O19 Mo3 92.9(4) . . ?
P1 O19 Mo1 122.0(7) . . ?
O11 O19 Mo1 130.6(8) 2_755 . ?
O20 O19 Mo1 126.8(7) . . ?
Mo5 O19 Mo1 91.7(4) . . ?
Mo3 O19 Mo1 91.1(4) . . ?
P1 O11 O19 57.1(6) . 2_755 ?
P1 O11 O20 56.8(6) . . ?
O19 O11 O20 95.0(9) 2_755 . ?
P1 O11 O12 57.3(6) . . ?
O19 O11 O12 94.0(8) 2_755 . ?
O20 O11 O12 90.7(8) . . ?
P1 O11 Mo5 127.7(7) . 2_755 ?
O19 O11 Mo5 70.6(6) 2_755 2_755 ?
O20 O11 Mo5 134.1(8) . 2_755 ?
O12 O11 Mo5 132.4(7) . 2_755 ?
P1 O11 Mo6 122.9(7) . . ?
O19 O11 Mo6 132.8(8) 2_755 . ?
O20 O11 Mo6 66.1(5) . . ?
O12 O11 Mo6 127.1(7) . . ?
Mo5 O11 Mo6 91.6(4) 2_755 . ?
C1 N16 C3 106.5(10) . . ?
C1 N16 C4 127.0(10) . . ?
C3 N16 C4 126.5(10) . . ?
C10 N18 C12 107.2(12) . . ?
C10 N18 C7 125.3(10) . . ?
C12 N18 C7 127.5(12) . . ?
C14 N2 C13 106.0(11) . . ?
C14 N2 Cu1 126.1(9) . . ?
C13 N2 Cu1 127.8(9) . . ?
C4 C9 C8 119.3(11) . . ?
C5 C6 C7 119.4(11) . . ?
C8 C7 C6 121.7(11) . . ?
C8 C7 N18 119.3(11) . . ?
C6 C7 N18 119.0(10) . . ?
Mo3 O18 Mo1 136.4(5) . . ?
C6 C5 C4 119.1(11) . . ?
N2 C14 N1 110.7(11) . . ?
Mo6 O5 Mo3 139.4(7) . . ?
Mo1 O15 Mo5 138.8(5) . . ?
N3 C2 C3 108.1(12) . . ?
C9 C8 C7 119.0(11) . . ?
C18 C17 C16 119.5(11) . . ?
P1 O12 O11 52.9(5) . . ?
P1 O12 Mo2 126.2(6) . . ?
O11 O12 Mo2 73.3(6) . . ?
P1 O12 Mo1 122.0(6) . . ?
O11 O12 Mo1 136.3(8) . . ?
Mo2 O12 Mo1 94.9(4) . . ?
P1 O12 Mo4 119.6(6) . 2_755 ?
O11 O12 Mo4 129.4(7) . 2_755 ?
Mo2 O12 Mo4 93.5(4) . 2_755 ?
Mo1 O12 Mo4 92.4(4) . 2_755 ?
P1 O20 O11 53.7(6) . . ?
P1 O20 O19 53.2(5) . . ?
O11 O20 O19 91.3(8) . . ?
P1 O20 Mo6 125.6(6) . . ?
O11 O20 Mo6 72.0(6) . . ?
O19 O20 Mo6 137.1(7) . . ?
P1 O20 Mo3 123.1(6) . . ?
O11 O20 Mo3 136.2(8) . . ?
O19 O20 Mo3 69.9(6) . . ?
Mo6 O20 Mo3 94.9(4) . . ?
P1 O20 Mo4 120.3(6) . . ?
O11 O20 Mo4 129.5(7) . . ?
O19 O20 Mo4 126.5(7) . . ?
Mo6 O20 Mo4 92.6(4) . . ?
Mo3 O20 Mo4 91.6(4) . . ?
Mo3 O2 Mo4 139.2(6) . . ?
Mo3 O17 Mo5 139.8(7) . . ?
Mo2 O9 Mo4 136.2(7) . 2_755 ?
Mo2 O8 Mo1 139.6(7) . . ?
C13 C15 N1 104.9(11) . . ?
C17 C18 C16 120.4(11) . 2_666 ?
C9 C4 C5 121.4(11) . . ?
C9 C4 N16 119.9(10) . . ?
C5 C4 N16 118.6(10) . . ?
C2 C3 N16 107.6(12) . . ?
Mo4 O1 Mo6 137.6(6) . . ?
C1 N3 C2 108.6(11) . . ?
C15 C13 N2 110.3(12) . . ?
C18 C16 C17 120.1(11) 2_666 . ?
C18 C16 N1 121.1(10) 2_666 . ?
C17 C16 N1 118.8(10) . . ?
Mo6 O10 Mo2 141.6(6) . . ?
Mo5 O21 Mo6 136.2(6) . 2_755 ?
Mo5 O22 Mo2 139.7(6) . 2_755 ?
C10 N4 C20 108.2(13) . . ?
N3 C1 N16 109.2(11) . . ?
N4 C10 N18 108.1(12) . . ?
C20 C12 N18 108.8(17) . . ?
C12 C20 N4 107.6(15) . . ?
Mo1 O13 Mo4 139.1(7) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.287
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1014810'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Cu4 Mo12 N16 O42 Si'
_chemical_formula_weight         2950.53

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'
Si Si 0.0817 0.0704 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.9784(9)
_cell_length_b                   14.0480(11)
_cell_length_c                   14.5469(12)
_cell_angle_alpha                110.234(2)
_cell_angle_beta                 107.4080(10)
_cell_angle_gamma                102.6580(10)
_cell_volume                     1873.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1719
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      23.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1410.0
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9797
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.14
_reflns_number_total             6693
_reflns_number_gt                4730
_reflns_threshold_expression     >2sigma(I)

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

_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. 
During the refinement, the command 'omit -3 50.5' was used to omit the weak reflection above 50.5 degree. The restraint commands 'isor' was used to restrain the atoms with ADP problem . The restrained atoms are as follows: O1 O4 O8 O9 O12 O18 and O21. Command 'DELU' was used to atoms Cu1 and O1 with 'Hirshfeld errors'. These restraint refinement leads to a relatively high restraint value 42.
;

_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)+(0.0318P)²+10.0731P] 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         6667
_refine_ls_number_parameters     574
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.077
_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 0.27968(9) 0.22788(6) 0.32308(7) 0.0296(2) Uani 1 1 d . . .
Mo2 Mo 0.33943(9) 0.45967(7) 0.66586(7) 0.0324(2) Uani 1 1 d . . .
Mo3 Mo 0.51917(9) 0.29147(7) 0.58019(7) 0.0297(2) Uani 1 1 d . . .
Mo4 Mo 0.69946(9) 0.57053(7) 0.76948(7) 0.0301(2) Uani 1 1 d . . .
Mo5 Mo 0.14302(8) 0.43186(7) 0.41097(8) 0.0328(2) Uani 1 1 d . . .
Mo6 Mo 0.36503(9) 0.69169(7) 0.61778(7) 0.0313(2) Uani 1 1 d . . .
Cu1 Cu 0.04715(14) -0.44199(10) -0.16068(11) 0.0428(4) Uani 1 1 d . . .
Cu2 Cu 0.70842(15) 0.57728(10) 0.07009(12) 0.0507(4) Uani 1 1 d . . .
Si1 Si 0.5000 0.5000 0.5000 0.0200(8) Uani 1 2 d S . .
N4 N 0.6296(9) 0.4257(6) -0.0065(7) 0.038(2) Uani 1 1 d . . .
N2 N 0.2274(8) -0.1186(6) -0.0388(6) 0.033(2) Uani 1 1 d . . .
C11 C 0.4563(10) 0.1602(7) -0.0423(8) 0.031(2) Uani 1 1 d . . .
N6 N 0.8519(8) 0.8954(6) 0.2725(7) 0.035(2) Uani 1 1 d . . .
N8 N -0.0980(8) -0.7610(6) -0.3582(7) 0.035(2) Uani 1 1 d . . .
N7 N -0.0279(8) -0.5929(6) -0.2316(7) 0.038(2) Uani 1 1 d . . .
C8 C 0.5653(11) 0.3591(8) 0.0224(8) 0.038(3) Uani 1 1 d . . .
H8 H 0.5454 0.3810 0.0825 0.046 Uiso 1 1 calc R . .
N3 N 0.5315(8) 0.2540(6) -0.0469(6) 0.0297(19) Uani 1 1 d . . .
C15 C 0.3546(11) 0.0777(7) 0.0471(8) 0.044(3) Uani 1 1 d . . .
H15 H 0.3376 0.0835 0.1073 0.053 Uiso 1 1 calc R . .
N1 N 0.1244(9) -0.2914(6) -0.0843(7) 0.041(2) Uani 1 1 d . . .
N5 N 0.7837(9) 0.7296(6) 0.1446(8) 0.044(2) Uani 1 1 d . . .
O14 O 0.1829(8) 0.1007(5) 0.2336(5) 0.050(2) Uani 1 1 d . . .
C14 C 0.3046(10) -0.0226(7) -0.0405(8) 0.032(2) Uani 1 1 d . . .
C7 C 0.7865(11) 0.7890(8) 0.2381(9) 0.041(3) Uani 1 1 d . . .
H7 H 0.7475 0.7606 0.2760 0.049 Uiso 1 1 calc R . .
C12 C 0.4088(12) 0.0601(8) -0.1296(8) 0.041(3) Uani 1 1 d . . .
H12 H 0.4287 0.0540 -0.1888 0.049 Uiso 1 1 calc R . .
O3 O 0.3493(8) 0.2123(8) 0.4431(6) 0.077(3) Uani 1 1 d . . .
C22 C -0.0313(10) -0.6535(8) -0.3266(8) 0.034(2) Uani 1 1 d . . .
H22 H 0.0064 -0.6263 -0.3658 0.041 Uiso 1 1 calc R . .
O7 O 0.5123(7) 0.1898(6) 0.6144(7) 0.052(2) Uani 1 1 d . . .
C13 C 0.3329(11) -0.0297(8) -0.1283(8) 0.039(3) Uani 1 1 d . . .
H13 H 0.2996 -0.0969 -0.1875 0.047 Uiso 1 1 calc R . .
C16 C 0.4291(11) 0.1683(8) 0.0455(8) 0.044(3) Uani 1 1 d . . .
H16 H 0.4614 0.2357 0.1042 0.053 Uiso 1 1 calc R . .
O12 O 0.3505(10) 0.6119(6) 0.6896(7) 0.082(3) Uani 1 1 d U . .
C20 C -0.0939(11) -0.6653(9) -0.2044(9) 0.046(3) Uani 1 1 d . . .
H20 H -0.1065 -0.6458 -0.1409 0.055 Uiso 1 1 calc R . .
C3 C 0.7826(13) 0.9637(9) 0.4173(10) 0.063(4) Uani 1 1 d . . .
H3 H 0.7181 0.8949 0.3912 0.075 Uiso 1 1 calc R . .
C9 C 0.6367(13) 0.3615(9) -0.0997(9) 0.050(3) Uani 1 1 d . . .
H9 H 0.6762 0.3868 -0.1391 0.060 Uiso 1 1 calc R . .
C5 C 0.8947(11) 0.9043(8) 0.1952(9) 0.043(3) Uani 1 1 d . . .
H5 H 0.9432 0.9681 0.1962 0.051 Uiso 1 1 calc R . .
C6 C 0.8527(11) 0.8021(9) 0.1175(10) 0.047(3) Uani 1 1 d . . .
H6 H 0.8681 0.7838 0.0552 0.056 Uiso 1 1 calc R . .
O2 O 0.6491(7) 0.4084(6) 0.6992(7) 0.074(3) Uani 1 1 d . . .
O4 O 0.2733(9) 0.2960(7) 0.2211(7) 0.068(3) Uani 1 1 d U . .
O1 O 0.8326(10) 0.5585(6) 0.7053(7) 0.067(3) Uani 1 1 d U . .
O9 O 0.1994(10) 0.5750(6) 0.4920(7) 0.082(3) Uani 1 1 d U . .
C21 C -0.1385(12) -0.7675(9) -0.2793(10) 0.051(3) Uani 1 1 d . . .
H21 H -0.1870 -0.8301 -0.2782 0.061 Uiso 1 1 calc R . .
C2 C 0.8646(10) 0.9824(7) 0.3653(9) 0.035(3) Uani 1 1 d . . .
C19 C 0.1948(11) -0.2220(8) -0.1071(8) 0.045(3) Uani 1 1 d . . .
H19 H 0.2198 -0.2424 -0.1647 0.053 Uiso 1 1 calc R . .
O8 O 0.5297(7) 0.5440(6) 0.7715(7) 0.067(3) Uani 1 1 d U . .
O6 O 0.6183(7) 0.2739(8) 0.5014(6) 0.072(3) Uani 1 1 d . . .
C4 C 0.7975(13) 1.0487(8) 0.5092(11) 0.064(4) Uani 1 1 d . . .
H4 H 0.7461 1.0356 0.5470 0.077 Uiso 1 1 calc R . .
C1 C 0.9544(13) 1.0837(8) 0.4029(9) 0.058(4) Uani 1 1 d . . .
H1 H 1.0093 1.0964 0.3674 0.070 Uiso 1 1 calc R . .
O5 O 0.4527(7) 0.2286(8) 0.3057(6) 0.071(3) Uani 1 1 d . . .
C18 C 0.1110(12) -0.2273(9) 0.0059(9) 0.050(3) Uani 1 1 d . . .
H18 H 0.0665 -0.2533 0.0424 0.060 Uiso 1 1 calc R . .
C17 C 0.1724(12) -0.1212(8) 0.0330(9) 0.050(3) Uani 1 1 d . . .
H17 H 0.1763 -0.0617 0.0896 0.060 Uiso 1 1 calc R . .
C10 C 0.5770(13) 0.2562(9) -0.1243(10) 0.055(3) Uani 1 1 d . . .
H10 H 0.5684 0.1963 -0.1829 0.066 Uiso 1 1 calc R . .
O10 O 0.3523(12) 0.4189(9) 0.3950(9) 0.022(3) Uani 0.50 1 d P . .
O17 O -0.0247(7) 0.3931(6) 0.3652(6) 0.053(2) Uani 1 1 d . . .
O15 O 0.7968(7) 0.5917(5) 0.8916(5) 0.0435(19) Uani 1 1 d . . .
O16 O 0.2705(7) 0.4514(5) 0.7516(5) 0.045(2) Uani 1 1 d . . .
O21 O 0.1578(10) 0.2849(7) 0.3550(8) 0.072(3) Uani 1 1 d U . .
O20 O 0.3790(7) 0.3376(6) 0.6293(8) 0.084(4) Uani 1 1 d . . .
C23 C 0.8865(9) 1.1515(8) 0.5451(8) 0.034(2) Uani 1 1 d . . .
O18 O 0.1864(10) 0.4115(6) 0.5427(6) 0.074(3) Uani 1 1 d U . .
C24 C 0.9665(13) 1.1677(9) 0.4916(10) 0.058(4) Uani 1 1 d . . .
H24 H 1.0297 1.2366 0.5161 0.070 Uiso 1 1 calc R . .
O19 O 0.4883(11) 0.3752(8) 0.4624(9) 0.020(3) Uani 0.50 1 d P . .
O13 O 0.2951(8) 0.7803(6) 0.6619(6) 0.057(2) Uani 1 1 d . . .
O1W O 0.5754(11) 0.0174(8) 0.6780(9) 0.099(4) Uani 1 1 d . . .
O11 O 0.3751(12) 0.5169(8) 0.5383(9) 0.019(3) Uani 0.50 1 d P . .
O22 O 0.5104(12) 0.4650(8) 0.5962(9) 0.021(3) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O14 1.658(6) . ?
Mo1 O21 1.798(7) . ?
Mo1 O3 1.795(9) . ?
Mo1 O5 1.989(7) . ?
Mo1 O4 2.018(8) . ?
Mo1 O10 2.357(11) . ?
Mo1 O19 2.425(11) . ?
Mo2 O16 1.664(6) . ?
Mo2 O20 1.802(8) . ?
Mo2 O18 1.830(8) . ?
Mo2 O8 1.966(7) . ?
Mo2 O12 2.014(8) . ?
Mo2 O11 2.361(11) . ?
Mo2 O22 2.384(11) . ?
Mo3 O7 1.661(7) . ?
Mo3 O6 1.797(7) . ?
Mo3 O2 1.805(7) . ?
Mo3 O3 2.005(8) . ?
Mo3 O20 2.017(7) . ?
Mo3 O19 2.379(12) . ?
Mo3 O22 2.394(11) . ?
Mo4 O15 1.657(7) . ?
Mo4 O4 1.782(8) 2_666 ?
Mo4 O8 1.830(7) . ?
Mo4 O1 1.963(7) . ?
Mo4 O2 2.010(7) . ?
Mo4 O10 2.354(12) 2_666 ?
Mo4 O22 2.408(12) . ?
Mo5 O17 1.645(7) . ?
Mo5 O9 1.788(8) . ?
Mo5 O1 1.834(7) 2_666 ?
Mo5 O18 1.969(8) . ?
Mo5 O21 2.003(8) . ?
Mo5 O11 2.379(12) . ?
Mo5 O10 2.416(11) . ?
Mo6 O13 1.647(6) . ?
Mo6 O12 1.791(8) . ?
Mo6 O5 1.822(8) 2_666 ?
Mo6 O9 1.992(8) . ?
Mo6 O6 2.000(8) 2_666 ?
Mo6 O11 2.369(11) . ?
Mo6 O19 2.421(10) 2_666 ?
Cu1 N7 1.858(8) . ?
Cu1 N1 1.858(8) . ?
Cu2 N4 1.870(8) . ?
Cu2 N5 1.876(8) . ?
Si1 O19 1.608(10) . ?
Si1 O19 1.608(10) 2_666 ?
Si1 O22 1.617(11) 2_666 ?
Si1 O22 1.617(11) . ?
Si1 O11 1.659(10) 2_666 ?
Si1 O11 1.659(10) . ?
Si1 O10 1.662(11) 2_666 ?
Si1 O10 1.662(11) . ?
N4 C8 1.307(12) . ?
N4 C9 1.381(13) . ?
N2 C19 1.337(11) . ?
N2 C17 1.360(12) . ?
N2 C14 1.440(11) . ?
C11 C16 1.370(13) . ?
C11 C12 1.382(12) . ?
C11 N3 1.428(11) . ?
N6 C7 1.340(11) . ?
N6 C5 1.374(13) . ?
N6 C2 1.416(12) . ?
N8 C22 1.365(11) . ?
N8 C21 1.373(13) . ?
N8 C23 1.444(12) 1_434 ?
N7 C22 1.332(12) . ?
N7 C20 1.357(13) . ?
C8 N3 1.357(11) . ?
N3 C10 1.368(12) . ?
C15 C16 1.365(13) . ?
C15 C14 1.382(12) . ?
N1 C19 1.306(13) . ?
N1 C18 1.382(12) . ?
N5 C7 1.314(13) . ?
N5 C6 1.374(13) . ?
C14 C13 1.377(13) . ?
C12 C13 1.361(13) . ?
C20 C21 1.334(14) . ?
C3 C2 1.376(14) . ?
C3 C4 1.385(15) . ?
C9 C10 1.346(14) . ?
C5 C6 1.351(14) . ?
O4 Mo4 1.782(8) 2_666 ?
O1 Mo5 1.834(7) 2_666 ?
C2 C1 1.349(13) . ?
O6 Mo6 2.000(8) 2_666 ?
C4 C23 1.367(13) . ?
C1 C24 1.360(15) . ?
O5 Mo6 1.822(7) 2_666 ?
C18 C17 1.352(14) . ?
O10 Mo4 2.354(12) 2_666 ?
C23 C24 1.369(14) . ?
C23 N8 1.444(12) 1_676 ?
O19 O22 1.823(15) . ?
O19 Mo6 2.421(10) 2_666 ?

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
O14 Mo1 O21 103.1(4) . . ?
O14 Mo1 O3 101.9(4) . . ?
O21 Mo1 O3 97.9(4) . . ?
O14 Mo1 O5 97.9(4) . . ?
O21 Mo1 O5 156.5(4) . . ?
O3 Mo1 O5 87.8(3) . . ?
O14 Mo1 O4 98.5(4) . . ?
O21 Mo1 O4 87.8(3) . . ?
O3 Mo1 O4 157.0(4) . . ?
O5 Mo1 O4 78.8(3) . . ?
O14 Mo1 O10 156.0(4) . . ?
O21 Mo1 O10 64.8(4) . . ?
O3 Mo1 O10 100.3(4) . . ?
O5 Mo1 O10 91.8(4) . . ?
O4 Mo1 O10 61.9(4) . . ?
O14 Mo1 O19 156.0(4) . . ?
O21 Mo1 O19 98.7(4) . . ?
O3 Mo1 O19 65.0(4) . . ?
O5 Mo1 O19 63.0(3) . . ?
O4 Mo1 O19 92.2(4) . . ?
O10 Mo1 O19 46.1(4) . . ?
O16 Mo2 O20 102.2(4) . . ?
O16 Mo2 O18 101.3(4) . . ?
O20 Mo2 O18 97.0(4) . . ?
O16 Mo2 O8 97.6(4) . . ?
O20 Mo2 O8 90.1(3) . . ?
O18 Mo2 O8 157.8(4) . . ?
O16 Mo2 O12 97.3(4) . . ?
O20 Mo2 O12 158.8(4) . . ?
O18 Mo2 O12 87.2(3) . . ?
O8 Mo2 O12 79.0(4) . . ?
O16 Mo2 O11 154.6(4) . . ?
O20 Mo2 O11 100.8(4) . . ?
O18 Mo2 O11 65.1(4) . . ?
O8 Mo2 O11 92.9(4) . . ?
O12 Mo2 O11 62.1(4) . . ?
O16 Mo2 O22 156.4(4) . . ?
O20 Mo2 O22 65.7(4) . . ?
O18 Mo2 O22 100.2(4) . . ?
O8 Mo2 O22 63.7(4) . . ?
O12 Mo2 O22 93.1(4) . . ?
O11 Mo2 O22 47.1(4) . . ?
O7 Mo3 O6 103.1(4) . . ?
O7 Mo3 O2 103.9(4) . . ?
O6 Mo3 O2 97.6(4) . . ?
O7 Mo3 O3 97.3(4) . . ?
O6 Mo3 O3 88.5(3) . . ?
O2 Mo3 O3 155.9(4) . . ?
O7 Mo3 O20 97.5(4) . . ?
O6 Mo3 O20 156.8(4) . . ?
O2 Mo3 O20 87.6(3) . . ?
O3 Mo3 O20 78.4(3) . . ?
O7 Mo3 O19 156.8(4) . . ?
O6 Mo3 O19 65.5(4) . . ?
O2 Mo3 O19 97.9(4) . . ?
O3 Mo3 O19 63.5(4) . . ?
O20 Mo3 O19 91.4(4) . . ?
O7 Mo3 O22 156.0(4) . . ?
O6 Mo3 O22 99.1(4) . . ?
O2 Mo3 O22 63.9(4) . . ?
O3 Mo3 O22 92.1(4) . . ?
O20 Mo3 O22 62.9(4) . . ?
O19 Mo3 O22 44.9(4) . . ?
O15 Mo4 O4 103.8(4) . 2_666 ?
O15 Mo4 O8 102.1(4) . . ?
O4 Mo4 O8 96.9(4) 2_666 . ?
O15 Mo4 O1 98.5(4) . . ?
O4 Mo4 O1 89.3(3) 2_666 . ?
O8 Mo4 O1 156.3(4) . . ?
O15 Mo4 O2 96.7(4) . . ?
O4 Mo4 O2 157.8(4) 2_666 . ?
O8 Mo4 O2 86.9(3) . . ?
O1 Mo4 O2 79.2(3) . . ?
O15 Mo4 O10 157.0(4) . 2_666 ?
O4 Mo4 O10 64.8(4) 2_666 2_666 ?
O8 Mo4 O10 99.2(4) . 2_666 ?
O1 Mo4 O10 62.9(4) . 2_666 ?
O2 Mo4 O10 92.9(4) . 2_666 ?
O15 Mo4 O22 153.7(4) . . ?
O4 Mo4 O22 100.5(4) 2_666 . ?
O8 Mo4 O22 64.8(4) . . ?
O1 Mo4 O22 91.6(4) . . ?
O2 Mo4 O22 61.3(4) . . ?
O10 Mo4 O22 47.0(4) 2_666 . ?
O17 Mo5 O9 103.3(4) . . ?
O17 Mo5 O1 99.9(4) . 2_666 ?
O9 Mo5 O1 96.2(4) . 2_666 ?
O17 Mo5 O18 100.9(4) . . ?
O9 Mo5 O18 88.9(3) . . ?
O1 Mo5 O18 156.8(4) 2_666 . ?
O17 Mo5 O21 98.6(4) . . ?
O9 Mo5 O21 157.2(4) . . ?
O1 Mo5 O21 86.3(3) 2_666 . ?
O18 Mo5 O21 80.6(4) . . ?
O17 Mo5 O11 158.3(4) . . ?
O9 Mo5 O11 64.1(4) . . ?
O1 Mo5 O11 99.0(4) 2_666 . ?
O18 Mo5 O11 63.0(4) . . ?
O21 Mo5 O11 93.1(4) . . ?
O17 Mo5 O10 152.7(4) . . ?
O9 Mo5 O10 99.8(4) . . ?
O1 Mo5 O10 63.0(4) 2_666 . ?
O18 Mo5 O10 93.9(4) . . ?
O21 Mo5 O10 61.1(4) . . ?
O11 Mo5 O10 48.3(4) . . ?
O13 Mo6 O12 103.3(5) . . ?
O13 Mo6 O5 102.3(4) . 2_666 ?
O12 Mo6 O5 97.5(4) . 2_666 ?
O13 Mo6 O9 99.1(4) . . ?
O12 Mo6 O9 88.8(4) . . ?
O5 Mo6 O9 155.6(4) 2_666 . ?
O13 Mo6 O6 97.2(4) . 2_666 ?
O12 Mo6 O6 157.4(4) . 2_666 ?
O5 Mo6 O6 87.1(3) 2_666 2_666 ?
O9 Mo6 O6 78.6(3) . 2_666 ?
O13 Mo6 O11 156.3(4) . . ?
O12 Mo6 O11 64.6(4) . . ?
O5 Mo6 O11 99.6(4) 2_666 . ?
O9 Mo6 O11 61.9(4) . . ?
O6 Mo6 O11 92.8(4) 2_666 . ?
O13 Mo6 O19 155.1(4) . 2_666 ?
O12 Mo6 O19 99.7(4) . 2_666 ?
O5 Mo6 O19 65.0(4) 2_666 2_666 ?
O9 Mo6 O19 90.7(4) . 2_666 ?
O6 Mo6 O19 62.2(4) 2_666 2_666 ?
O11 Mo6 O19 46.4(3) . 2_666 ?
N7 Cu1 N1 177.6(4) . . ?
N4 Cu2 N5 178.6(4) . . ?
O19 Si1 O19 180.0(9) . 2_666 ?
O19 Si1 O22 111.2(5) . 2_666 ?
O19 Si1 O22 68.8(5) 2_666 2_666 ?
O19 Si1 O22 68.8(5) . . ?
O19 Si1 O22 111.2(5) 2_666 . ?
O22 Si1 O22 180.000(4) 2_666 . ?
O19 Si1 O11 70.6(5) . 2_666 ?
O19 Si1 O11 109.4(5) 2_666 2_666 ?
O22 Si1 O11 70.7(6) 2_666 2_666 ?
O22 Si1 O11 109.3(6) . 2_666 ?
O19 Si1 O11 109.4(5) . . ?
O19 Si1 O11 70.6(5) 2_666 . ?
O22 Si1 O11 109.3(6) 2_666 . ?
O22 Si1 O11 70.7(6) . . ?
O11 Si1 O11 180.000(3) 2_666 . ?
O19 Si1 O10 110.1(6) . 2_666 ?
O19 Si1 O10 69.9(6) 2_666 2_666 ?
O22 Si1 O10 109.2(6) 2_666 2_666 ?
O22 Si1 O10 70.8(5) . 2_666 ?
O11 Si1 O10 72.4(5) 2_666 2_666 ?
O11 Si1 O10 107.6(5) . 2_666 ?
O19 Si1 O10 69.9(6) . . ?
O19 Si1 O10 110.1(6) 2_666 . ?
O22 Si1 O10 70.8(5) 2_666 . ?
O22 Si1 O10 109.2(6) . . ?
O11 Si1 O10 107.6(5) 2_666 . ?
O11 Si1 O10 72.4(5) . . ?
O10 Si1 O10 180.000(2) 2_666 . ?
C8 N4 C9 106.3(8) . . ?
C8 N4 Cu2 126.4(7) . . ?
C9 N4 Cu2 127.1(7) . . ?
C19 N2 C17 106.6(8) . . ?
C19 N2 C14 127.1(8) . . ?
C17 N2 C14 126.3(8) . . ?
C16 C11 C12 120.0(9) . . ?
C16 C11 N3 121.4(8) . . ?
C12 C11 N3 118.6(8) . . ?
C7 N6 C5 106.3(8) . . ?
C7 N6 C2 127.1(9) . . ?
C5 N6 C2 126.4(8) . . ?
C22 N8 C21 107.0(8) . . ?
C22 N8 C23 124.4(8) . 1_434 ?
C21 N8 C23 128.5(8) . 1_434 ?
C22 N7 C20 104.8(9) . . ?
C22 N7 Cu1 125.0(7) . . ?
C20 N7 Cu1 130.1(8) . . ?
N4 C8 N3 111.1(9) . . ?
C8 N3 C10 106.5(8) . . ?
C8 N3 C11 126.2(8) . . ?
C10 N3 C11 127.2(8) . . ?
C16 C15 C14 120.2(9) . . ?
C19 N1 C18 104.4(9) . . ?
C19 N1 Cu1 128.4(7) . . ?
C18 N1 Cu1 127.1(7) . . ?
C7 N5 C6 105.3(9) . . ?
C7 N5 Cu2 126.2(8) . . ?
C6 N5 Cu2 128.4(8) . . ?
C15 C14 C13 119.0(9) . . ?
C15 C14 N2 120.4(9) . . ?
C13 C14 N2 120.5(8) . . ?
N5 C7 N6 112.2(9) . . ?
C13 C12 C11 119.5(9) . . ?
Mo1 O3 Mo3 136.6(5) . . ?
N7 C22 N8 110.4(9) . . ?
C12 C13 C14 121.0(9) . . ?
C15 C16 C11 120.3(9) . . ?
Mo6 O12 Mo2 136.4(6) . . ?
C21 C20 N7 112.2(10) . . ?
C2 C3 C4 119.2(10) . . ?
C10 C9 N4 108.9(10) . . ?
C6 C5 N6 106.6(9) . . ?
C5 C6 N5 109.5(10) . . ?
Mo3 O2 Mo4 138.6(6) . . ?
Mo4 O4 Mo1 136.0(5) 2_666 . ?
Mo5 O1 Mo4 138.0(5) 2_666 . ?
Mo5 O9 Mo6 137.7(6) . . ?
C20 C21 N8 105.6(9) . . ?
C1 C2 C3 119.2(10) . . ?
C1 C2 N6 121.3(9) . . ?
C3 C2 N6 119.5(8) . . ?
N1 C19 N2 112.9(9) . . ?
Mo4 O8 Mo2 136.6(4) . . ?
Mo3 O6 Mo6 137.1(5) . 2_666 ?
C23 C4 C3 121.0(11) . . ?
C2 C1 C24 121.5(11) . . ?
Mo6 O5 Mo1 137.5(5) 2_666 . ?
C17 C18 N1 109.7(9) . . ?
C18 C17 N2 106.4(9) . . ?
C9 C10 N3 107.2(9) . . ?
Si1 O10 Mo4 121.3(5) . 2_666 ?
Si1 O10 Mo1 122.3(6) . . ?
Mo4 O10 Mo1 96.9(4) 2_666 . ?
Si1 O10 Mo5 118.3(5) . . ?
Mo4 O10 Mo5 96.0(4) 2_666 . ?
Mo1 O10 Mo5 96.1(4) . . ?
Mo1 O21 Mo5 138.0(5) . . ?
Mo2 O20 Mo3 135.6(5) . . ?
C4 C23 C24 118.4(10) . . ?
C4 C23 N8 120.3(9) . 1_676 ?
C24 C23 N8 121.1(9) . 1_676 ?
Mo2 O18 Mo5 135.8(5) . . ?
C1 C24 C23 120.5(10) . . ?
Si1 O19 O22 55.8(5) . . ?
Si1 O19 Mo3 123.6(6) . . ?
O22 O19 Mo3 68.0(5) . . ?
Si1 O19 Mo6 121.0(6) . 2_666 ?
O22 O19 Mo6 135.9(7) . 2_666 ?
Mo3 O19 Mo6 94.9(4) . 2_666 ?
Si1 O19 Mo1 121.2(6) . . ?
O22 O19 Mo1 126.2(6) . . ?
Mo3 O19 Mo1 94.7(4) . . ?
Mo6 O19 Mo1 94.3(4) 2_666 . ?
Si1 O11 Mo2 120.5(6) . . ?
Si1 O11 Mo6 121.4(5) . . ?
Mo2 O11 Mo6 96.7(4) . . ?
Si1 O11 Mo5 120.4(5) . . ?
Mo2 O11 Mo5 95.9(4) . . ?
Mo6 O11 Mo5 95.9(4) . . ?
Si1 O22 O19 55.3(5) . . ?
Si1 O22 Mo2 121.3(6) . . ?
O19 O22 Mo2 126.3(6) . . ?
Si1 O22 Mo3 122.2(6) . . ?
O19 O22 Mo3 67.1(5) . . ?
Mo2 O22 Mo3 95.5(4) . . ?
Si1 O22 Mo4 120.5(5) . . ?
O19 O22 Mo4 135.6(7) . . ?
Mo2 O22 Mo4 94.7(4) . . ?
Mo3 O22 Mo4 96.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.168
