# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_xb8161_0m
_database_code_depnum_ccdc_archive 'CCDC 1458451'
_audit_update_record             
;
2016-03-07 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu2 Mo8 N16 O26'
_chemical_formula_weight         2151.56

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.795(3)
_cell_length_b                   17.242(4)
_cell_length_c                   16.094(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.687(4)
_cell_angle_gamma                90.00
_cell_volume                     3299.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16391
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5887
_reflns_number_gt                4393
_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)+(0.0373P)²+5.2153P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5887
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
N8 N 0.8344(4) -0.2400(3) 0.1348(4) 0.0290(13) Uani 1 1 d . . .
C23 C 0.8652(6) -0.2677(5) 0.0679(5) 0.044(2) Uani 1 1 d . . .
H23 H 0.8879 -0.3183 0.0636 0.053 Uiso 1 1 calc R . .
C24 C 0.8574(6) -0.2101(5) 0.0089(5) 0.044(2) Uani 1 1 d . . .
H24 H 0.8755 -0.2132 -0.0420 0.053 Uiso 1 1 calc R . .
N7 N 0.8177(4) -0.1462(3) 0.0386(4) 0.0301(13) Uani 1 1 d . . .
C20 C 0.7988(5) -0.0704(4) -0.0001(4) 0.0302(16) Uani 1 1 d . . .
C19 C 0.8485(7) -0.0471(5) -0.0582(5) 0.053(2) Uani 1 1 d . . .
H19 H 0.8946 -0.0811 -0.0739 0.063 Uiso 1 1 calc R . .
C18 C 0.8302(8) 0.0264(6) -0.0929(6) 0.068(3) Uani 1 1 d . . .
H18 H 0.8644 0.0420 -0.1320 0.081 Uiso 1 1 calc R . .
N4 N 1.4857(4) 0.1986(3) 0.2313(4) 0.0279(13) Uani 1 1 d . . .
C11 C 1.4175(5) 0.2572(4) 0.2246(4) 0.0296(15) Uani 1 1 d . . .
H11 H 1.4351 0.3086 0.2184 0.036 Uiso 1 1 calc R . .
C12 C 1.4293(6) 0.1357(5) 0.2396(6) 0.053(2) Uani 1 1 d . . .
H12 H 1.4567 0.0852 0.2449 0.063 Uiso 1 1 calc R . .
C10 C 1.3264(6) 0.1558(5) 0.2392(6) 0.054(2) Uani 1 1 d . . .
H10 H 1.2722 0.1230 0.2456 0.065 Uiso 1 1 calc R . .
Mo1 Mo 0.99830(4) 0.08720(3) 0.54806(4) 0.02260(14) Uani 1 1 d . . .
Mo2 Mo 0.99764(4) -0.00911(3) 0.73134(4) 0.02390(15) Uani 1 1 d . . .
Mo3 Mo 0.75893(4) -0.00242(3) 0.29799(4) 0.02405(14) Uani 1 1 d . . .
Mo4 Mo 0.77603(5) -0.03207(4) 0.50484(4) 0.02904(16) Uani 1 1 d . . .
Cu1 Cu 0.64425(6) 0.21324(5) 0.24614(5) 0.02515(19) Uani 1 1 d . . .
O1 O 0.9053(4) 0.0077(3) 0.6119(3) 0.0328(11) Uani 1 1 d . . .
O2 O 1.0982(3) 0.0752(2) 0.6670(3) 0.0244(10) Uani 1 1 d . . .
O3 O 1.1375(4) -0.0485(3) 0.7537(3) 0.0355(12) Uani 1 1 d . . .
O4 O 0.9307(4) -0.0807(3) 0.7638(3) 0.0405(12) Uani 1 1 d . . .
O5 O 0.9963(4) 0.0674(3) 0.7966(3) 0.0358(12) Uani 1 1 d . . .
O6 O 1.0848(3) 0.1221(3) 0.4957(3) 0.0288(10) Uani 1 1 d . . .
O7 O 0.8958(3) 0.0262(2) 0.4537(3) 0.0216(9) Uani 1 1 d . . .
O8 O 0.7315(4) -0.1033(3) 0.5562(3) 0.0516(15) Uani 1 1 d . . .
O9 O 0.6902(4) 0.0437(3) 0.4992(3) 0.0435(13) Uani 1 1 d . . .
O10 O 0.7200(3) -0.0614(3) 0.3824(3) 0.0261(10) Uani 1 1 d . . .
O11 O 0.6981(3) 0.0844(3) 0.3040(3) 0.0325(11) Uani 1 1 d . . .
O12 O 0.6721(4) -0.0451(3) 0.2034(3) 0.0377(12) Uani 1 1 d . . .
O13 O 0.9190(4) 0.1643(3) 0.5548(3) 0.0355(11) Uani 1 1 d . . .
N1 N 0.8022(4) 0.2414(3) 0.2670(3) 0.0268(12) Uani 1 1 d . . .
N2 N 0.9650(4) 0.2719(3) 0.2628(3) 0.0275(13) Uani 1 1 d . . .
N5 N 0.6163(4) 0.1764(3) 0.1228(3) 0.0286(13) Uani 1 1 d . . .
C13 C 0.6928(6) 0.1394(4) 0.1013(4) 0.0358(18) Uani 1 1 d . . .
H13 H 0.7686 0.1374 0.1378 0.043 Uiso 1 1 calc R . .
C8 C 1.2245(5) 0.2819(4) 0.2159(4) 0.0282(15) Uani 1 1 d . . .
C2 C 0.8866(5) 0.2132(4) 0.3429(4) 0.0300(16) Uani 1 1 d . . .
H2 H 0.8755 0.1855 0.3885 0.036 Uiso 1 1 calc R . .
C4 C 1.0489(5) 0.3009(4) 0.2310(4) 0.0265(15) Uani 1 1 d . . .
C22 C 0.8058(5) -0.1684(4) 0.1146(4) 0.0272(15) Uani 1 1 d . . .
H22 H 0.7798 -0.1359 0.1489 0.033 Uiso 1 1 calc R . .
C1 C 0.8524(5) 0.2765(4) 0.2208(4) 0.0280(15) Uani 1 1 d . . .
H1 H 0.8158 0.3013 0.1665 0.034 Uiso 1 1 calc R . .
C9 C 1.1435(5) 0.2562(4) 0.2478(4) 0.0250(14) Uani 1 1 d . . .
H9 H 1.1530 0.2101 0.2796 0.030 Uiso 1 1 calc R . .
C3 C 0.9868(5) 0.2324(4) 0.3400(4) 0.0296(16) Uani 1 1 d . . .
H3 H 1.0572 0.2208 0.3826 0.036 Uiso 1 1 calc R . .
C5 C 1.0344(5) 0.3705(4) 0.1866(5) 0.042(2) Uani 1 1 d . . .
H5 H 0.9709 0.4007 0.1778 0.050 Uiso 1 1 calc R . .
C14 C 0.5178(6) 0.1649(5) 0.0509(5) 0.043(2) Uani 1 1 d . . .
H14 H 0.4479 0.1846 0.0455 0.052 Uiso 1 1 calc R . .
C15 C 0.5381(5) 0.1204(5) -0.0110(5) 0.0392(19) Uani 1 1 d . . .
H15 H 0.4858 0.1036 -0.0653 0.047 Uiso 1 1 calc R . .
N6 N 0.6499(4) 0.1054(3) 0.0222(4) 0.0311(13) Uani 1 1 d . . .
C16 C 0.7130(5) 0.0539(4) -0.0106(4) 0.0297(16) Uani 1 1 d . . .
C17 C 0.7609(7) 0.0782(5) -0.0705(5) 0.058(2) Uani 1 1 d . . .
H17 H 0.7473 0.1276 -0.0951 0.069 Uiso 1 1 calc R . .
C6 C 1.1172(6) 0.3952(5) 0.1550(5) 0.050(2) Uani 1 1 d . . .
H6 H 1.1086 0.4420 0.1244 0.060 Uiso 1 1 calc R . .
C7 C 1.2106(5) 0.3507(4) 0.1689(5) 0.0387(18) Uani 1 1 d . . .
H7 H 1.2647 0.3666 0.1467 0.046 Uiso 1 1 calc R . .
N3 N 1.3197(4) 0.2335(3) 0.2278(3) 0.0263(12) Uani 1 1 d . . .
C21 C 0.7302(5) -0.0204(4) 0.0233(4) 0.0302(16) Uani 1 1 d . . .
H21 H 0.6956 -0.0368 0.0619 0.036 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
N8 C22 1.295(8) . ?
N8 C23 1.361(8) . ?
N8 Cu1 2.003(5) 2_645 ?
C23 C24 1.353(10) . ?
C24 N7 1.372(9) . ?
N7 C22 1.343(8) . ?
N7 C20 1.429(9) . ?
C20 C19 1.371(9) . ?
C20 C21 1.378(9) . ?
C19 C18 1.369(11) . ?
C18 C17 1.396(11) . ?
N4 C11 1.313(8) . ?
N4 C12 1.336(9) . ?
N4 Cu1 1.969(5) 1_655 ?
C11 N3 1.336(7) . ?
C12 C10 1.359(9) . ?
C10 N3 1.350(9) . ?
Mo1 O13 1.700(4) . ?
Mo1 O6 1.729(4) . ?
Mo1 O2 1.880(4) . ?
Mo1 O7 1.913(4) . ?
Mo1 O1 2.293(4) . ?
Mo1 O7 2.385(4) 3_756 ?
Mo2 O5 1.689(4) . ?
Mo2 O4 1.692(5) . ?
Mo2 O3 1.822(4) . ?
Mo2 O1 1.869(4) . ?
Mo2 O2 2.413(4) . ?
Mo3 O12 1.686(4) . ?
Mo3 O11 1.707(4) . ?
Mo3 O10 1.905(4) . ?
Mo3 O3 2.008(4) 3_756 ?
Mo3 O2 2.114(4) 3_756 ?
Mo3 O7 2.519(4) . ?
Mo4 O9 1.687(5) . ?
Mo4 O8 1.692(5) . ?
Mo4 O10 1.900(4) . ?
Mo4 O1 2.017(4) . ?
Mo4 O7 2.229(4) . ?
Mo4 O6 2.364(4) 3_756 ?
Cu1 N4 1.969(5) 1_455 ?
Cu1 N1 1.983(5) . ?
Cu1 N5 1.987(5) . ?
Cu1 N8 2.003(5) 2_655 ?
Cu1 O11 2.408(5) . ?
O2 Mo3 2.114(4) 3_756 ?
O3 Mo3 2.008(4) 3_756 ?
O6 Mo4 2.364(4) 3_756 ?
O7 Mo1 2.385(4) 3_756 ?
N1 C1 1.297(7) . ?
N1 C2 1.384(8) . ?
N2 C1 1.349(7) . ?
N2 C3 1.353(8) . ?
N2 C4 1.439(7) . ?
N5 C13 1.316(8) . ?
N5 C14 1.375(8) . ?
C13 N6 1.324(8) . ?
C8 C7 1.382(9) . ?
C8 C9 1.387(8) . ?
C8 N3 1.430(8) . ?
C2 C3 1.341(8) . ?
C4 C5 1.374(9) . ?
C4 C9 1.375(8) . ?
C5 C6 1.400(9) . ?
C14 C15 1.356(9) . ?
C15 N6 1.354(8) . ?
N6 C16 1.426(8) . ?
C16 C21 1.377(9) . ?
C16 C17 1.385(9) . ?
C6 C7 1.368(9) . ?

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
C22 N8 C23 105.9(6) . . ?
C22 N8 Cu1 123.4(4) . 2_645 ?
C23 N8 Cu1 129.6(5) . 2_645 ?
C24 C23 N8 109.3(7) . . ?
C23 C24 N7 106.6(6) . . ?
C22 N7 C24 105.7(6) . . ?
C22 N7 C20 126.8(6) . . ?
C24 N7 C20 127.4(5) . . ?
C19 C20 C21 120.4(7) . . ?
C19 C20 N7 121.2(6) . . ?
C21 C20 N7 118.4(6) . . ?
C18 C19 C20 119.8(7) . . ?
C19 C18 C17 121.1(7) . . ?
C11 N4 C12 105.4(5) . . ?
C11 N4 Cu1 122.3(5) . 1_655 ?
C12 N4 Cu1 131.5(5) . 1_655 ?
N4 C11 N3 111.4(6) . . ?
N4 C12 C10 110.5(7) . . ?
N3 C10 C12 105.4(6) . . ?
O13 Mo1 O6 105.3(2) . . ?
O13 Mo1 O2 102.6(2) . . ?
O6 Mo1 O2 102.60(19) . . ?
O13 Mo1 O7 103.3(2) . . ?
O6 Mo1 O7 100.29(19) . . ?
O2 Mo1 O7 139.17(18) . . ?
O13 Mo1 O1 91.0(2) . . ?
O6 Mo1 O1 163.50(19) . . ?
O2 Mo1 O1 75.38(16) . . ?
O7 Mo1 O1 73.16(16) . . ?
O13 Mo1 O7 175.52(18) . 3_756 ?
O6 Mo1 O7 79.08(18) . 3_756 ?
O2 Mo1 O7 75.28(16) . 3_756 ?
O7 Mo1 O7 76.46(16) . 3_756 ?
O1 Mo1 O7 84.61(15) . 3_756 ?
O5 Mo2 O4 104.8(2) . . ?
O5 Mo2 O3 113.7(2) . . ?
O4 Mo2 O3 103.8(2) . . ?
O5 Mo2 O1 111.7(2) . . ?
O4 Mo2 O1 103.4(2) . . ?
O3 Mo2 O1 117.5(2) . . ?
O5 Mo2 O2 85.74(18) . . ?
O4 Mo2 O2 169.43(19) . . ?
O3 Mo2 O2 70.63(17) . . ?
O1 Mo2 O2 72.56(16) . . ?
O12 Mo3 O11 105.8(2) . . ?
O12 Mo3 O10 98.7(2) . . ?
O11 Mo3 O10 100.58(19) . . ?
O12 Mo3 O3 97.6(2) . 3_756 ?
O11 Mo3 O3 91.4(2) . 3_756 ?
O10 Mo3 O3 156.26(17) . 3_756 ?
O12 Mo3 O2 101.4(2) . 3_756 ?
O11 Mo3 O2 150.80(19) . 3_756 ?
O10 Mo3 O2 85.49(17) . 3_756 ?
O3 Mo3 O2 74.45(17) 3_756 3_756 ?
O12 Mo3 O7 165.3(2) . . ?
O11 Mo3 O7 86.33(17) . . ?
O10 Mo3 O7 70.39(15) . . ?
O3 Mo3 O7 90.22(16) 3_756 . ?
O2 Mo3 O7 68.69(14) 3_756 . ?
O9 Mo4 O8 104.9(3) . . ?
O9 Mo4 O10 99.3(2) . . ?
O8 Mo4 O10 104.3(2) . . ?
O9 Mo4 O1 95.4(2) . . ?
O8 Mo4 O1 98.5(2) . . ?
O10 Mo4 O1 148.51(17) . . ?
O9 Mo4 O7 98.9(2) . . ?
O8 Mo4 O7 155.4(2) . . ?
O10 Mo4 O7 77.55(15) . . ?
O1 Mo4 O7 72.78(16) . . ?
O9 Mo4 O6 169.8(2) . 3_756 ?
O8 Mo4 O6 85.1(2) . 3_756 ?
O10 Mo4 O6 79.48(16) . 3_756 ?
O1 Mo4 O6 81.10(17) . 3_756 ?
O7 Mo4 O6 70.94(14) . 3_756 ?
N4 Cu1 N1 172.7(2) 1_455 . ?
N4 Cu1 N5 92.3(2) 1_455 . ?
N1 Cu1 N5 92.4(2) . . ?
N4 Cu1 N8 86.5(2) 1_455 2_655 ?
N1 Cu1 N8 88.3(2) . 2_655 ?
N5 Cu1 N8 174.5(2) . 2_655 ?
N4 Cu1 O11 93.62(19) 1_455 . ?
N1 Cu1 O11 91.84(19) . . ?
N5 Cu1 O11 90.65(19) . . ?
N8 Cu1 O11 94.77(19) 2_655 . ?
Mo2 O1 Mo4 146.4(3) . . ?
Mo2 O1 Mo1 108.54(19) . . ?
Mo4 O1 Mo1 102.57(17) . . ?
Mo1 O2 Mo3 122.2(2) . 3_756 ?
Mo1 O2 Mo2 103.51(17) . . ?
Mo3 O2 Mo2 94.25(16) 3_756 . ?
Mo2 O3 Mo3 120.4(2) . 3_756 ?
Mo1 O6 Mo4 113.1(2) . 3_756 ?
Mo1 O7 Mo4 108.51(18) . . ?
Mo1 O7 Mo1 103.54(16) . 3_756 ?
Mo4 O7 Mo1 96.06(15) . 3_756 ?
Mo1 O7 Mo3 156.7(2) . . ?
Mo4 O7 Mo3 87.65(13) . . ?
Mo1 O7 Mo3 90.96(13) 3_756 . ?
Mo4 O10 Mo3 120.0(2) . . ?
Mo3 O11 Cu1 149.2(2) . . ?
C1 N1 C2 106.2(5) . . ?
C1 N1 Cu1 134.9(4) . . ?
C2 N1 Cu1 118.5(4) . . ?
C1 N2 C3 108.0(5) . . ?
C1 N2 C4 126.9(5) . . ?
C3 N2 C4 125.1(5) . . ?
C13 N5 C14 104.4(6) . . ?
C13 N5 Cu1 122.7(4) . . ?
C14 N5 Cu1 131.1(4) . . ?
N5 C13 N6 112.5(6) . . ?
C7 C8 C9 120.9(6) . . ?
C7 C8 N3 120.3(6) . . ?
C9 C8 N3 118.7(6) . . ?
C3 C2 N1 109.1(6) . . ?
C5 C4 C9 122.1(6) . . ?
C5 C4 N2 120.9(5) . . ?
C9 C4 N2 117.0(6) . . ?
N8 C22 N7 112.6(6) . . ?
N1 C1 N2 110.4(6) . . ?
C4 C9 C8 118.2(6) . . ?
C2 C3 N2 106.3(6) . . ?
C4 C5 C6 118.6(6) . . ?
C15 C14 N5 109.5(6) . . ?
N6 C15 C14 106.3(6) . . ?
C13 N6 C15 107.2(6) . . ?
C13 N6 C16 122.8(6) . . ?
C15 N6 C16 129.3(6) . . ?
C21 C16 C17 120.7(6) . . ?
C21 C16 N6 117.5(6) . . ?
C17 C16 N6 121.7(6) . . ?
C16 C17 C18 118.2(7) . . ?
C7 C6 C5 120.2(7) . . ?
C6 C7 C8 119.9(6) . . ?
C11 N3 C10 107.2(5) . . ?
C11 N3 C8 125.5(6) . . ?
C10 N3 C8 127.2(5) . . ?
C16 C21 C20 119.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_xb8169_0m
_database_code_depnum_ccdc_archive 'CCDC 1459058'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cu Mo N4 O4'
_chemical_formula_weight         433.72

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

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

_cell_length_a                   16.2672(18)
_cell_length_b                   12.9320(16)
_cell_length_c                   13.5101(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.112(2)
_cell_angle_gamma                90.00
_cell_volume                     2716.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       brown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   sadbas

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6668
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.09
_reflns_number_total             2423
_reflns_number_gt                2135
_reflns_threshold_expression     >2sigma(I)

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


_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)+(0.0816P)²+38.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrn
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00032(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2423
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003

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
Cu1 Cu 1.04089(6) 0.67706(5) 0.14638(7) 0.0414(3) Uani 1 1 d . . .
Mo1 Mo 0.79321(4) 0.65628(8) 0.09820(6) 0.0656(3) Uani 1 1 d . . .
O1 O 0.9006(4) 0.6702(5) 0.1425(7) 0.083(2) Uani 1 1 d . . .
O2 O 0.7459(4) 0.6738(4) 0.1944(5) 0.0563(14) Uani 1 1 d . . .
O3 O 0.7766(9) 0.8098(14) 0.0326(12) 0.201(7) Uani 1 1 d . . .
O4 O 0.7774(8) 0.5292(12) 0.0573(11) 0.210(9) Uani 1 1 d . . .
C1 C 0.9955(4) 1.4624(4) 0.1247(5) 0.0374(15) Uani 1 1 d . . .
H1 H 0.9376 1.4775 0.1134 0.045 Uiso 1 1 calc R . .
C2 C 1.1311(5) 1.4784(5) 0.1516(7) 0.0508(19) Uani 1 1 d . . .
H2 H 1.1853 1.5079 0.1627 0.061 Uiso 1 1 calc R . .
C3 C 1.1147(4) 1.3766(5) 0.1467(7) 0.054(2) Uani 1 1 d . . .
H3 H 1.1547 1.3237 0.1535 0.064 Uiso 1 1 calc R . .
C4 C 0.9797(4) 1.2705(4) 0.1192(5) 0.0309(13) Uani 1 1 d . . .
C5 C 1.0240(4) 1.1783(4) 0.1311(5) 0.0310(13) Uani 1 1 d . . .
H5 H 1.0836 1.1780 0.1457 0.037 Uiso 1 1 calc R . .
C6 C 0.9928(4) 0.8937(5) 0.1243(5) 0.0352(14) Uani 1 1 d . . .
H6 H 0.9342 0.8792 0.1037 0.042 Uiso 1 1 calc R . .
C7 C 1.1292(4) 0.8764(5) 0.1727(6) 0.0453(17) Uani 1 1 d . . .
H7 H 1.1836 0.8463 0.1921 0.054 Uiso 1 1 calc R . .
C8 C 1.1141(4) 0.9781(5) 0.1674(6) 0.0474(18) Uani 1 1 d . . .
H8 H 1.1548 1.0308 0.1821 0.057 Uiso 1 1 calc R . .
C9 C 0.9787(4) 1.0855(4) 0.1210(5) 0.0316(13) Uani 1 1 d . . .
C10 C 0.8906(4) 1.0854(5) 0.0998(6) 0.0436(16) Uani 1 1 d . . .
H10 H 0.8603 1.0235 0.0927 0.052 Uiso 1 1 calc R . .
C11 C 0.8481(5) 1.1791(5) 0.0893(7) 0.0505(19) Uani 1 1 d . . .
H11 H 0.7886 1.1795 0.0753 0.061 Uiso 1 1 calc R . .
C12 C 0.8916(4) 1.2730(5) 0.0991(6) 0.0430(16) Uani 1 1 d . . .
H12 H 0.8621 1.3354 0.0923 0.052 Uiso 1 1 calc R . .
N1 N 1.0557(4) 1.5329(4) 0.1375(5) 0.0405(13) Uani 1 1 d . . .
N2 N 1.0273(3) 1.3652(4) 0.1298(4) 0.0322(11) Uani 1 1 d . . .
N3 N 1.0530(4) 0.8227(4) 0.1456(4) 0.0378(13) Uani 1 1 d . . .
N4 N 1.0255(3) 0.9891(4) 0.1355(4) 0.0300(11) 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
Cu1 N1 1.889(5) 1_545 ?
Cu1 N3 1.894(5) . ?
Cu1 O1 2.269(6) . ?
Mo1 O1 1.681(6) . ?
Mo1 O2 1.709(6) . ?
Mo1 O4 1.729(12) . ?
Mo1 O3 1.850(15) 7_665 ?
Mo1 O3 2.158(19) . ?
O3 Mo1 1.850(15) 7_665 ?
C1 N1 1.311(8) . ?
C1 N2 1.354(8) . ?
C2 C3 1.341(9) . ?
C2 N1 1.378(9) . ?
C3 N2 1.380(8) . ?
C4 C5 1.378(8) . ?
C4 C12 1.379(9) . ?
C4 N2 1.434(7) . ?
C5 C9 1.393(8) . ?
C6 N3 1.310(8) . ?
C6 N4 1.335(8) . ?
C7 C8 1.336(9) . ?
C7 N3 1.374(9) . ?
C8 N4 1.385(8) . ?
C9 C10 1.377(9) . ?
C9 N4 1.444(7) . ?
C10 C11 1.382(9) . ?
C11 C12 1.391(9) . ?
N1 Cu1 1.889(5) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 165.0(3) 1_545 . ?
N1 Cu1 O1 96.1(2) 1_545 . ?
N3 Cu1 O1 98.3(2) . . ?
O1 Mo1 O2 111.6(4) . . ?
O1 Mo1 O4 104.9(5) . . ?
O2 Mo1 O4 108.1(4) . . ?
O1 Mo1 O3 126.6(6) . 7_665 ?
O2 Mo1 O3 114.0(6) . 7_665 ?
O4 Mo1 O3 85.9(7) . 7_665 ?
O1 Mo1 O3 92.2(4) . . ?
O2 Mo1 O3 99.2(5) . . ?
O4 Mo1 O3 139.0(7) . . ?
O3 Mo1 O3 54.7(8) 7_665 . ?
Mo1 O1 Cu1 160.9(5) . . ?
Mo1 O3 Mo1 125.3(8) 7_665 . ?
N1 C1 N2 112.2(6) . . ?
C3 C2 N1 109.8(6) . . ?
C2 C3 N2 107.1(6) . . ?
C5 C4 C12 121.4(5) . . ?
C5 C4 N2 118.6(5) . . ?
C12 C4 N2 120.0(5) . . ?
C4 C5 C9 119.3(6) . . ?
N3 C6 N4 112.1(6) . . ?
C8 C7 N3 110.2(6) . . ?
C7 C8 N4 106.1(6) . . ?
C10 C9 C5 120.6(5) . . ?
C10 C9 N4 120.1(5) . . ?
C5 C9 N4 119.2(5) . . ?
C9 C10 C11 118.7(6) . . ?
C10 C11 C12 122.0(6) . . ?
C4 C12 C11 117.9(6) . . ?
C1 N1 C2 105.3(5) . . ?
C1 N1 Cu1 126.1(5) . 1_565 ?
C2 N1 Cu1 128.4(5) . 1_565 ?
C1 N2 C3 105.6(5) . . ?
C1 N2 C4 126.9(5) . . ?
C3 N2 C4 127.4(5) . . ?
C6 N3 C7 105.2(5) . . ?
C6 N3 Cu1 128.7(5) . . ?
C7 N3 Cu1 126.0(5) . . ?
C6 N4 C8 106.5(5) . . ?
C6 N4 C9 127.4(5) . . ?
C8 N4 C9 126.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.354
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_xb8811_0m
_database_code_depnum_ccdc_archive 'CCDC 1468899'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cu Mo4 N4 O14'
_chemical_formula_weight         883.56

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.833(3)
_cell_length_b                   13.247(3)
_cell_length_c                   13.648(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.555(3)
_cell_angle_gamma                90.00
_cell_volume                     2079.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_process_details   sadbas

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10178
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3704
_reflns_number_gt                3363
_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)+(0.0980P)²+14.7131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constrn
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3704
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Cu1 Cu -0.07059(10) 0.83101(9) 0.85101(9) 0.0224(3) Uani 1 1 d . . .
Mo1 Mo 0.55003(7) 1.09802(6) 1.08602(6) 0.0143(2) Uani 1 1 d . . .
Mo2 Mo 0.19910(7) 0.95624(6) 0.98187(6) 0.0180(2) Uani 1 1 d . . .
Mo3 Mo 0.42314(7) 0.91068(6) 1.16626(6) 0.0160(2) Uani 1 1 d . . .
Mo4 Mo 0.32905(7) 1.14528(6) 0.90619(6) 0.0177(2) Uani 1 1 d . . .
O1 O 0.2073(5) 1.0487(5) 0.8786(5) 0.0251(15) Uani 1 1 d . . .
O2 O 0.3739(6) 0.9979(5) 1.2390(5) 0.0254(15) Uani 1 1 d . . .
O3 O 0.2922(6) 1.2193(5) 0.9972(5) 0.0279(16) Uani 1 1 d . . .
O4 O 0.5741(5) 0.9750(5) 1.1679(4) 0.0170(13) Uani 1 1 d . . .
O5 O 0.4995(5) 1.1643(4) 0.9565(4) 0.0151(13) Uani 1 1 d . . .
O6 O 0.4913(6) 1.1768(5) 1.1577(5) 0.0196(14) Uani 1 1 d . . .
O7 O 0.6940(6) 1.1318(5) 1.1076(5) 0.0217(14) Uani 1 1 d . . .
O8 O 0.3038(6) 1.2181(5) 0.8026(5) 0.0297(16) Uani 1 1 d . . .
O9 O 0.0844(6) 0.8808(5) 0.9264(5) 0.0270(16) Uani 1 1 d . . .
O10 O 0.2816(5) 0.8670(5) 1.0840(5) 0.0198(14) Uani 1 1 d . . .
O11 O 0.4617(6) 0.8076(5) 1.2418(5) 0.0221(14) Uani 1 1 d . . .
O12 O 0.1459(6) 1.0350(6) 1.0570(6) 0.0305(17) Uani 1 1 d . . .
O13 O 0.3923(5) 1.0154(4) 1.0240(4) 0.0153(13) Uani 1 1 d . . .
O14 O -0.2457(6) 0.8095(6) 0.8001(5) 0.0314(17) Uani 1 1 d . . .
C1 C 0.0304(9) 0.9223(7) 0.7033(8) 0.025(2) Uani 1 1 d . . .
H1 H 0.0743 0.8644 0.7014 0.030 Uiso 1 1 calc R . .
C2 C -0.0936(9) 1.0244(8) 0.7348(9) 0.032(2) Uani 1 1 d . . .
H2 H -0.1527 1.0514 0.7612 0.038 Uiso 1 1 calc R . .
C3 C -0.0338(9) 1.0754(8) 0.6776(9) 0.033(3) Uani 1 1 d . . .
H3 H -0.0454 1.1416 0.6548 0.040 Uiso 1 1 calc R . .
C4 C 0.1372(9) 1.0274(7) 0.6045(7) 0.025(2) Uani 1 1 d . . .
C5 C 0.1359(14) 1.1172(9) 0.5562(12) 0.059(4) Uani 1 1 d . . .
H5 H 0.0795 1.1650 0.5598 0.070 Uiso 1 1 calc R . .
C6 C 0.2174(14) 1.1376(10) 0.5022(12) 0.062(4) Uani 1 1 d . . .
H6 H 0.2163 1.1986 0.4684 0.075 Uiso 1 1 calc R . .
C7 C 0.3021(12) 1.0652(8) 0.4987(10) 0.044(3) Uani 1 1 d . . .
H7 H 0.3594 1.0783 0.4639 0.053 Uiso 1 1 calc R . .
C8 C 0.3003(9) 0.9751(8) 0.5467(8) 0.028(2) Uani 1 1 d . . .
C9 C 0.2173(9) 0.9571(7) 0.6006(7) 0.023(2) Uani 1 1 d . . .
H9 H 0.2169 0.8961 0.6343 0.027 Uiso 1 1 calc R . .
C10 C 0.3747(8) 0.8530(7) 0.4439(7) 0.022(2) Uani 1 1 d . . .
H10 H 0.3373 0.8809 0.3823 0.026 Uiso 1 1 calc R . .
C11 C 0.4370(10) 0.8330(9) 0.6048(8) 0.033(3) Uani 1 1 d . . .
H11 H 0.4507 0.8422 0.6742 0.039 Uiso 1 1 calc R . .
C12 C 0.4754(9) 0.7565(9) 0.5563(7) 0.031(2) Uani 1 1 d . . .
H12 H 0.5225 0.7038 0.5871 0.037 Uiso 1 1 calc R . .
N1 N -0.0540(7) 0.9274(7) 0.7479(6) 0.0252(19) Uani 1 1 d . . .
N2 N 0.0477(7) 1.0083(6) 0.6606(7) 0.0253(19) Uani 1 1 d . . .
N3 N 0.3742(7) 0.8943(6) 0.5319(6) 0.0230(18) Uani 1 1 d . . .
N4 N 0.4335(7) 0.7687(7) 0.4528(6) 0.0243(18) 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
Cu1 N4 1.909(8) 4_576 ?
Cu1 N1 1.944(8) . ?
Cu1 O9 1.993(6) . ?
Cu1 O14 2.045(7) . ?
Mo1 O6 1.688(6) . ?
Mo1 O7 1.719(6) . ?
Mo1 O5 1.938(6) . ?
Mo1 O4 1.959(6) . ?
Mo1 O13 2.158(6) . ?
Mo1 O13 2.336(6) 3_677 ?
Mo2 O12 1.685(7) . ?
Mo2 O9 1.713(6) . ?
Mo2 O1 1.886(7) . ?
Mo2 O10 1.912(7) . ?
Mo2 O7 2.275(7) 3_677 ?
Mo2 O13 2.357(6) . ?
Mo3 O11 1.707(6) . ?
Mo3 O2 1.712(7) . ?
Mo3 O10 1.876(6) . ?
Mo3 O4 1.975(6) . ?
Mo3 O5 2.313(6) 3_677 ?
Mo3 O13 2.343(6) . ?
Mo4 O8 1.680(7) . ?
Mo4 O3 1.717(7) . ?
Mo4 O1 1.898(7) . ?
Mo4 O5 1.989(6) . ?
Mo4 O4 2.328(6) 3_677 ?
Mo4 O13 2.355(6) . ?
O4 Mo4 2.328(6) 3_677 ?
O5 Mo3 2.313(6) 3_677 ?
O7 Mo2 2.275(7) 3_677 ?
O13 Mo1 2.336(6) 3_677 ?
C1 N1 1.288(13) . ?
C1 N2 1.317(12) . ?
C2 C3 1.350(15) . ?
C2 N1 1.366(13) . ?
C3 N2 1.371(12) . ?
C4 C9 1.338(14) . ?
C4 C5 1.357(15) . ?
C4 N2 1.467(12) . ?
C5 C6 1.372(18) . ?
C6 C7 1.395(17) . ?
C7 C8 1.365(15) . ?
C8 C9 1.379(14) . ?
C8 N3 1.427(13) . ?
C10 N4 1.306(13) . ?
C10 N3 1.321(12) . ?
C11 C12 1.347(15) . ?
C11 N3 1.362(13) . ?
C12 N4 1.393(12) . ?
N4 Cu1 1.909(8) 4_675 ?

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
N4 Cu1 N1 172.5(4) 4_576 . ?
N4 Cu1 O9 89.4(3) 4_576 . ?
N1 Cu1 O9 85.4(3) . . ?
N4 Cu1 O14 90.1(3) 4_576 . ?
N1 Cu1 O14 96.4(3) . . ?
O9 Cu1 O14 163.3(3) . . ?
O6 Mo1 O7 105.4(3) . . ?
O6 Mo1 O5 99.6(3) . . ?
O7 Mo1 O5 96.9(3) . . ?
O6 Mo1 O4 102.0(3) . . ?
O7 Mo1 O4 96.5(3) . . ?
O5 Mo1 O4 150.4(3) . . ?
O6 Mo1 O13 96.0(3) . . ?
O7 Mo1 O13 158.6(3) . . ?
O5 Mo1 O13 79.6(2) . . ?
O4 Mo1 O13 78.4(2) . . ?
O6 Mo1 O13 172.9(3) . 3_677 ?
O7 Mo1 O13 81.4(3) . 3_677 ?
O5 Mo1 O13 77.2(2) . 3_677 ?
O4 Mo1 O13 78.9(2) . 3_677 ?
O13 Mo1 O13 77.2(2) . 3_677 ?
O12 Mo2 O9 105.1(4) . . ?
O12 Mo2 O1 98.3(3) . . ?
O9 Mo2 O1 102.9(3) . . ?
O12 Mo2 O10 98.0(3) . . ?
O9 Mo2 O10 100.2(3) . . ?
O1 Mo2 O10 147.0(3) . . ?
O12 Mo2 O7 168.0(3) . 3_677 ?
O9 Mo2 O7 86.9(3) . 3_677 ?
O1 Mo2 O7 78.4(3) . 3_677 ?
O10 Mo2 O7 79.7(3) . 3_677 ?
O12 Mo2 O13 97.2(3) . . ?
O9 Mo2 O13 157.6(3) . . ?
O1 Mo2 O13 75.5(2) . . ?
O10 Mo2 O13 74.2(2) . . ?
O7 Mo2 O13 70.9(2) 3_677 . ?
O11 Mo3 O2 105.6(3) . . ?
O11 Mo3 O10 100.9(3) . . ?
O2 Mo3 O10 100.2(3) . . ?
O11 Mo3 O4 103.0(3) . . ?
O2 Mo3 O4 97.6(3) . . ?
O10 Mo3 O4 144.9(3) . . ?
O11 Mo3 O5 89.9(3) . 3_677 ?
O2 Mo3 O5 162.9(3) . 3_677 ?
O10 Mo3 O5 83.3(3) . 3_677 ?
O4 Mo3 O5 71.5(2) . 3_677 ?
O11 Mo3 O13 160.2(3) . . ?
O2 Mo3 O13 94.2(3) . . ?
O10 Mo3 O13 75.1(2) . . ?
O4 Mo3 O13 73.7(2) . . ?
O5 Mo3 O13 70.4(2) 3_677 . ?
O8 Mo4 O3 104.8(3) . . ?
O8 Mo4 O1 104.1(3) . . ?
O3 Mo4 O1 102.7(3) . . ?
O8 Mo4 O5 100.6(3) . . ?
O3 Mo4 O5 95.0(3) . . ?
O1 Mo4 O5 144.6(3) . . ?
O8 Mo4 O4 92.0(3) . 3_677 ?
O3 Mo4 O4 160.0(3) . 3_677 ?
O1 Mo4 O4 83.1(3) . 3_677 ?
O5 Mo4 O4 71.0(2) . 3_677 ?
O8 Mo4 O13 163.8(3) . . ?
O3 Mo4 O13 91.0(3) . . ?
O1 Mo4 O13 75.4(3) . . ?
O5 Mo4 O13 73.9(2) . . ?
O4 Mo4 O13 71.7(2) 3_677 . ?
Mo2 O1 Mo4 117.3(3) . . ?
Mo1 O4 Mo3 110.0(3) . . ?
Mo1 O4 Mo4 110.0(3) . 3_677 ?
Mo3 O4 Mo4 103.6(3) . 3_677 ?
Mo1 O5 Mo4 109.2(3) . . ?
Mo1 O5 Mo3 112.1(3) . 3_677 ?
Mo4 O5 Mo3 103.7(2) . 3_677 ?
Mo1 O7 Mo2 115.3(3) . 3_677 ?
Mo2 O9 Cu1 163.6(4) . . ?
Mo3 O10 Mo2 118.5(3) . . ?
Mo1 O13 Mo1 102.8(2) . 3_677 ?
Mo1 O13 Mo3 91.3(2) . . ?
Mo1 O13 Mo3 98.0(2) 3_677 . ?
Mo1 O13 Mo4 90.2(2) . . ?
Mo1 O13 Mo4 97.2(2) 3_677 . ?
Mo3 O13 Mo4 164.0(3) . . ?
Mo1 O13 Mo2 164.7(3) . . ?
Mo1 O13 Mo2 92.4(2) 3_677 . ?
Mo3 O13 Mo2 87.7(2) . . ?
Mo4 O13 Mo2 86.6(2) . . ?
N1 C1 N2 112.5(9) . . ?
C3 C2 N1 109.6(9) . . ?
C2 C3 N2 105.0(9) . . ?
C9 C4 C5 121.3(10) . . ?
C9 C4 N2 120.3(9) . . ?
C5 C4 N2 118.4(9) . . ?
C4 C5 C6 120.2(11) . . ?
C5 C6 C7 119.0(12) . . ?
C8 C7 C6 119.5(11) . . ?
C7 C8 C9 120.1(10) . . ?
C7 C8 N3 120.6(9) . . ?
C9 C8 N3 118.9(9) . . ?
C4 C9 C8 120.0(9) . . ?
N4 C10 N3 112.7(9) . . ?
C12 C11 N3 106.2(9) . . ?
C11 C12 N4 109.3(9) . . ?
C1 N1 C2 105.5(8) . . ?
C1 N1 Cu1 122.0(7) . . ?
C2 N1 Cu1 128.5(7) . . ?
C1 N2 C3 107.2(9) . . ?
C1 N2 C4 125.9(8) . . ?
C3 N2 C4 126.8(8) . . ?
C10 N3 C11 107.5(8) . . ?
C10 N3 C8 125.0(9) . . ?
C11 N3 C8 126.2(9) . . ?
C10 N4 C12 104.4(8) . . ?
C10 N4 Cu1 127.0(7) . 4_675 ?
C12 N4 Cu1 126.8(7) . 4_675 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.188
