# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       dongp680nenu163@163.com
loop_
_publ_author_name
'Xiao-Yuan Wu'
'Ping Dong'
'Qi-Kai Zhang'
'Shan-Ci Chen'
'Qi-Pu Lin'
'Can-Zhong Lu'

data_a
_database_code_depnum_ccdc_archive 'CCDC 745555'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Cu4 Mo8 N10 O32'
_chemical_formula_sum            'C12 H14 Cu4 Mo8 N10 O32'
_chemical_formula_weight         1832.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.159(3)
_cell_length_b                   10.311(3)
_cell_length_c                   10.797(3)
_cell_angle_alpha                69.736(8)
_cell_angle_beta                 82.110(12)
_cell_angle_gamma                87.822(11)
_cell_volume                     947.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3143
_cell_measurement_theta_min      2.0285
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       bock
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    4.865
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_T_max  0.4428
_exptl_absorpt_process_details   ?

_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  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8106
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4294
_reflns_number_gt                3511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refal
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4294
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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 1.37903(6) 0.11155(6) 0.25808(5) 0.01289(15) Uani 1 1 d . . .
Mo2 Mo 1.66653(6) -0.01035(6) 0.39792(5) 0.01247(15) Uani 1 1 d . . .
Mo3 Mo 1.49470(6) -0.29452(6) 0.56623(6) 0.01449(16) Uani 1 1 d . . .
Mo4 Mo 1.19591(7) -0.17410(7) 0.43403(6) 0.01645(16) Uani 1 1 d . . .
Cu5 Cu 1.38501(10) -0.12827(9) 0.09412(8) 0.0184(2) Uani 1 1 d . . .
Cu6 Cu 1.59704(9) -0.39843(9) 0.09859(8) 0.0161(2) Uani 1 1 d . . .
O8 O 1.1978(5) 0.0220(5) 0.3257(5) 0.0165(10) Uani 1 1 d . . .
O1 O 1.7229(6) -0.0809(6) 0.2797(5) 0.0228(12) Uani 1 1 d . . .
O2 O 1.2635(6) -0.2246(6) 0.3009(5) 0.0235(11) Uani 1 1 d . . .
O3 O 1.4500(5) 0.0269(5) 0.1481(5) 0.0183(10) Uani 1 1 d . . .
O4 O 1.0167(6) -0.2223(6) 0.4678(5) 0.0286(13) Uani 1 1 d . . .
O5 O 1.6637(5) -0.1733(5) 0.5585(4) 0.0137(10) Uani 1 1 d . . .
O6 O 1.3268(6) 0.2695(5) 0.1579(5) 0.0202(11) Uani 1 1 d . . .
O7 O 1.8223(5) 0.0713(5) 0.4133(5) 0.0188(11) Uani 1 1 d . . .
O20 O 1.2876(6) -0.3079(6) 0.5705(5) 0.0207(11) Uani 1 1 d . . .
O10 O 1.5719(5) 0.1579(5) 0.2945(4) 0.0140(10) Uani 1 1 d . . .
O11 O 1.5610(6) -0.3403(6) 0.4336(5) 0.0260(12) Uani 1 1 d . . .
O14 O 1.5213(6) -0.4320(6) 0.7033(5) 0.0232(12) Uani 1 1 d . . .
O18 O 1.4398(5) -0.0752(5) 0.4368(5) 0.0149(10) Uani 1 1 d . . .
O60 O 1.5584(5) -0.2354(5) 0.1437(5) 0.0188(11) Uani 1 1 d . . .
O51 O 1.2391(6) 0.0005(6) 0.0014(5) 0.0257(12) Uani 1 1 d . . .
N3 N 1.6822(6) -0.7298(6) -0.0243(6) 0.0167(12) Uani 1 1 d . . .
N2 N 1.7972(6) -0.4445(6) 0.1659(6) 0.0185(12) Uani 1 1 d . . .
N1 N 1.6515(6) -0.5548(6) 0.0372(5) 0.0136(11) Uani 1 1 d . . .
N5 N 1.7983(6) -0.7254(7) 0.0362(6) 0.0195(13) Uani 1 1 d . . .
H5A H 1.8710 -0.7818 0.0493 0.023 Uiso 1 1 calc R . .
N4 N 1.5955(6) -0.6280(6) -0.0251(5) 0.0153(12) Uani 1 1 d . . .
C6 C 1.8638(8) -0.3803(8) 0.2303(7) 0.0240(16) Uani 1 1 d . . .
H6A H 1.8222 -0.3006 0.2413 0.029 Uiso 1 1 calc R . .
C5 C 2.0600(8) -0.5407(9) 0.2606(7) 0.0261(17) Uani 1 1 d . . .
H5B H 2.1483 -0.5729 0.2931 0.031 Uiso 1 1 calc R . .
C4 C 1.9946(9) -0.4293(9) 0.2819(8) 0.0286(18) Uani 1 1 d . . .
H4A H 2.0366 -0.3855 0.3308 0.034 Uiso 1 1 calc R . .
C3 C 1.8635(8) -0.5571(7) 0.1451(7) 0.0162(14) Uani 1 1 d . . .
C2 C 1.7770(7) -0.6157(8) 0.0715(7) 0.0163(14) Uani 1 1 d . . .
C12 C 1.9944(8) -0.6067(8) 0.1898(8) 0.0237(16) Uani 1 1 d . . .
H12A H 2.0383 -0.6829 0.1731 0.028 Uiso 1 1 calc R . .
OW1 O 1.0150(8) 0.0687(9) 0.1308(7) 0.061(2) Uani 1 1 d . . .
H10C H 1.0807 0.0544 0.1963 0.073 Uiso 1 1 d R . .
H10D H 0.9230 0.0232 0.1748 0.073 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0164(3) 0.0121(3) 0.0114(3) -0.0048(2) -0.0034(2) -0.0013(2)
Mo2 0.0138(3) 0.0134(3) 0.0111(3) -0.0057(2) -0.0006(2) -0.0013(2)
Mo3 0.0190(3) 0.0116(3) 0.0137(3) -0.0051(2) -0.0021(2) -0.0025(2)
Mo4 0.0176(3) 0.0174(3) 0.0157(3) -0.0068(3) -0.0025(2) -0.0053(2)
Cu5 0.0205(4) 0.0172(5) 0.0220(5) -0.0112(4) -0.0066(4) 0.0020(4)
Cu6 0.0180(4) 0.0144(5) 0.0202(4) -0.0099(4) -0.0071(3) 0.0027(3)
O8 0.016(2) 0.016(3) 0.016(2) -0.002(2) -0.0046(19) -0.0029(19)
O1 0.024(3) 0.024(3) 0.024(3) -0.014(2) -0.001(2) 0.002(2)
O2 0.027(3) 0.026(3) 0.021(3) -0.012(2) 0.000(2) -0.005(2)
O3 0.023(3) 0.017(3) 0.017(2) -0.009(2) -0.005(2) -0.001(2)
O4 0.023(3) 0.032(4) 0.031(3) -0.010(3) -0.005(2) -0.007(2)
O5 0.016(2) 0.014(3) 0.011(2) -0.0047(19) -0.0028(19) -0.0013(19)
O6 0.025(3) 0.017(3) 0.016(2) -0.003(2) -0.004(2) 0.003(2)
O7 0.018(2) 0.022(3) 0.019(2) -0.010(2) -0.003(2) 0.000(2)
O20 0.020(3) 0.022(3) 0.019(3) -0.006(2) -0.001(2) -0.007(2)
O10 0.017(2) 0.012(2) 0.013(2) -0.0032(19) -0.0023(18) -0.0022(19)
O11 0.029(3) 0.026(3) 0.027(3) -0.016(3) -0.001(2) -0.003(2)
O14 0.031(3) 0.020(3) 0.015(2) -0.002(2) -0.003(2) 0.000(2)
O18 0.015(2) 0.013(3) 0.016(2) -0.006(2) -0.0009(19) -0.0027(19)
O60 0.022(3) 0.016(3) 0.024(3) -0.014(2) -0.007(2) 0.004(2)
O51 0.028(3) 0.026(3) 0.028(3) -0.013(2) -0.012(2) 0.009(2)
N3 0.019(3) 0.018(3) 0.018(3) -0.012(3) -0.003(2) 0.001(2)
N2 0.019(3) 0.016(3) 0.023(3) -0.008(3) -0.006(2) 0.000(2)
N1 0.014(3) 0.014(3) 0.014(3) -0.007(2) -0.003(2) -0.002(2)
N5 0.014(3) 0.024(4) 0.025(3) -0.013(3) -0.007(2) 0.006(2)
N4 0.020(3) 0.012(3) 0.015(3) -0.007(2) -0.001(2) -0.001(2)
C6 0.029(4) 0.022(4) 0.026(4) -0.012(3) -0.010(3) -0.001(3)
C5 0.021(4) 0.031(5) 0.023(4) -0.004(4) -0.004(3) -0.004(3)
C4 0.024(4) 0.038(5) 0.031(4) -0.018(4) -0.008(3) -0.010(4)
C3 0.020(3) 0.015(4) 0.014(3) -0.006(3) 0.001(3) -0.003(3)
C2 0.015(3) 0.020(4) 0.015(3) -0.007(3) -0.002(3) 0.003(3)
C12 0.017(3) 0.024(4) 0.035(4) -0.017(4) -0.004(3) 0.002(3)
OW1 0.038(4) 0.106(7) 0.038(4) -0.025(4) -0.010(3) 0.028(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.707(5) . ?
Mo1 O3 1.749(5) . ?
Mo1 O8 1.860(5) . ?
Mo1 O10 1.972(5) . ?
Mo1 O5 2.263(4) 2_856 ?
Mo1 O18 2.319(5) . ?
Mo1 Mo2 3.2124(12) . ?
Mo2 O1 1.691(5) . ?
Mo2 O7 1.739(5) . ?
Mo2 O5 1.950(5) . ?
Mo2 O10 1.954(5) . ?
Mo2 O18 2.146(5) . ?
Mo2 O18 2.337(5) 2_856 ?
Mo2 Mo3 3.2004(12) . ?
Mo3 O11 1.688(5) . ?
Mo3 O14 1.697(5) . ?
Mo3 O20 1.900(5) . ?
Mo3 O5 2.002(5) . ?
Mo3 O18 2.289(5) . ?
Mo3 O10 2.401(5) 2_856 ?
Mo4 O4 1.687(5) . ?
Mo4 O2 1.723(5) . ?
Mo4 O20 1.903(5) . ?
Mo4 O8 1.953(5) . ?
Mo4 O7 2.234(5) 2_856 ?
Mo4 O18 2.499(5) . ?
Cu5 O60 1.928(5) . ?
Cu5 O51 1.965(5) . ?
Cu5 N3 2.013(6) 2_845 ?
Cu5 O3 2.017(5) . ?
Cu5 O2 2.253(5) . ?
Cu6 O60 1.913(5) . ?
Cu6 N1 1.968(6) . ?
Cu6 N4 2.003(6) 2_845 ?
Cu6 N2 2.043(6) . ?
Cu6 O14 2.393(5) 2_846 ?
O5 Mo1 2.263(4) 2_856 ?
O7 Mo4 2.234(5) 2_856 ?
O10 Mo3 2.401(5) 2_856 ?
O14 Cu6 2.393(5) 2_846 ?
O18 Mo2 2.337(5) 2_856 ?
N3 N4 1.291(8) . ?
N3 N5 1.332(8) . ?
N3 Cu5 2.013(6) 2_845 ?
N2 C6 1.328(9) . ?
N2 C3 1.362(9) . ?
N1 N4 1.327(7) . ?
N1 C2 1.325(8) . ?
N5 C2 1.314(9) . ?
N5 H5A 0.8600 . ?
N4 Cu6 2.003(6) 2_845 ?
C6 C4 1.394(11) . ?
C6 H6A 0.9300 . ?
C5 C4 1.350(12) . ?
C5 C12 1.388(11) . ?
C5 H5B 0.9300 . ?
C4 H4A 0.9300 . ?
C3 C12 1.369(10) . ?
C3 C2 1.471(9) . ?
C12 H12A 0.9300 . ?
OW1 H10C 0.9600 . ?
OW1 H10D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo1 O3 104.6(2) . . ?
O6 Mo1 O8 101.4(2) . . ?
O3 Mo1 O8 100.9(2) . . ?
O6 Mo1 O10 100.9(2) . . ?
O3 Mo1 O10 95.9(2) . . ?
O8 Mo1 O10 147.6(2) . . ?
O6 Mo1 O5 92.2(2) . 2_856 ?
O3 Mo1 O5 161.5(2) . 2_856 ?
O8 Mo1 O5 82.90(19) . 2_856 ?
O10 Mo1 O5 73.06(17) . 2_856 ?
O6 Mo1 O18 164.7(2) . . ?
O3 Mo1 O18 90.3(2) . . ?
O8 Mo1 O18 78.26(19) . . ?
O10 Mo1 O18 74.04(18) . . ?
O5 Mo1 O18 72.57(17) 2_856 . ?
O6 Mo1 Mo2 135.67(18) . . ?
O3 Mo1 Mo2 83.22(17) . . ?
O8 Mo1 Mo2 120.15(15) . . ?
O10 Mo1 Mo2 34.91(14) . . ?
O5 Mo1 Mo2 79.33(12) 2_856 . ?
O18 Mo1 Mo2 41.89(11) . . ?
O1 Mo2 O7 105.0(2) . . ?
O1 Mo2 O5 100.5(2) . . ?
O7 Mo2 O5 98.6(2) . . ?
O1 Mo2 O10 101.2(2) . . ?
O7 Mo2 O10 96.1(2) . . ?
O5 Mo2 O10 149.57(19) . . ?
O1 Mo2 O18 97.8(2) . . ?
O7 Mo2 O18 157.1(2) . . ?
O5 Mo2 O18 77.65(18) . . ?
O10 Mo2 O18 78.50(19) . . ?
O1 Mo2 O18 172.9(2) . 2_856 ?
O7 Mo2 O18 82.01(19) . 2_856 ?
O5 Mo2 O18 77.92(18) . 2_856 ?
O10 Mo2 O18 77.90(18) . 2_856 ?
O18 Mo2 O18 75.12(19) . 2_856 ?
O1 Mo2 Mo3 87.59(19) . . ?
O7 Mo2 Mo3 135.03(17) . . ?
O5 Mo2 Mo3 36.47(13) . . ?
O10 Mo2 Mo3 124.10(14) . . ?
O18 Mo2 Mo3 45.61(13) . . ?
O18 Mo2 Mo3 87.21(12) 2_856 . ?
O1 Mo2 Mo1 90.75(18) . . ?
O7 Mo2 Mo1 131.33(17) . . ?
O5 Mo2 Mo1 123.79(13) . . ?
O10 Mo2 Mo1 35.28(14) . . ?
O18 Mo2 Mo1 46.19(13) . . ?
O18 Mo2 Mo1 84.52(12) 2_856 . ?
Mo3 Mo2 Mo1 90.40(3) . . ?
O11 Mo3 O14 106.3(3) . . ?
O11 Mo3 O20 102.3(2) . . ?
O14 Mo3 O20 100.3(2) . . ?
O11 Mo3 O5 97.6(2) . . ?
O14 Mo3 O5 100.1(2) . . ?
O20 Mo3 O5 146.1(2) . . ?
O11 Mo3 O18 93.3(2) . . ?
O14 Mo3 O18 160.2(2) . . ?
O20 Mo3 O18 78.3(2) . . ?
O5 Mo3 O18 73.34(18) . . ?
O11 Mo3 O10 161.5(2) . 2_856 ?
O14 Mo3 O10 89.5(2) . 2_856 ?
O20 Mo3 O10 83.85(19) . 2_856 ?
O5 Mo3 O10 69.51(17) . 2_856 ?
O18 Mo3 O10 70.66(16) . 2_856 ?
O11 Mo3 Mo2 83.66(19) . . ?
O14 Mo3 Mo2 135.36(19) . . ?
O20 Mo3 Mo2 120.37(16) . . ?
O5 Mo3 Mo2 35.39(13) . . ?
O18 Mo3 Mo2 42.07(11) . . ?
O10 Mo3 Mo2 78.24(11) 2_856 . ?
O4 Mo4 O2 104.4(3) . . ?
O4 Mo4 O20 104.5(3) . . ?
O2 Mo4 O20 99.6(2) . . ?
O4 Mo4 O8 105.2(2) . . ?
O2 Mo4 O8 93.6(2) . . ?
O20 Mo4 O8 143.1(2) . . ?
O4 Mo4 O7 93.7(2) . 2_856 ?
O2 Mo4 O7 161.4(2) . 2_856 ?
O20 Mo4 O7 79.4(2) . 2_856 ?
O8 Mo4 O7 77.3(2) . 2_856 ?
O4 Mo4 O18 163.4(2) . . ?
O2 Mo4 O18 92.2(2) . . ?
O20 Mo4 O18 73.00(19) . . ?
O8 Mo4 O18 72.25(18) . . ?
O7 Mo4 O18 69.67(16) 2_856 . ?
O60 Cu5 O51 165.9(2) . . ?
O60 Cu5 N3 90.3(2) . 2_845 ?
O51 Cu5 N3 89.1(2) . 2_845 ?
O60 Cu5 O3 92.9(2) . . ?
O51 Cu5 O3 86.8(2) . . ?
N3 Cu5 O3 174.8(2) 2_845 . ?
O60 Cu5 O2 91.6(2) . . ?
O51 Cu5 O2 102.5(2) . . ?
N3 Cu5 O2 95.1(2) 2_845 . ?
O3 Cu5 O2 88.9(2) . . ?
O60 Cu6 N1 174.2(2) . . ?
O60 Cu6 N4 88.7(2) . 2_845 ?
N1 Cu6 N4 92.8(2) . 2_845 ?
O60 Cu6 N2 98.0(2) . . ?
N1 Cu6 N2 80.5(2) . . ?
N4 Cu6 N2 173.3(2) 2_845 . ?
O60 Cu6 O14 99.9(2) . 2_846 ?
N1 Cu6 O14 85.8(2) . 2_846 ?
N4 Cu6 O14 88.5(2) 2_845 2_846 ?
N2 Cu6 O14 90.8(2) . 2_846 ?
Mo1 O8 Mo4 118.3(2) . . ?
Mo4 O2 Cu5 137.9(3) . . ?
Mo1 O3 Cu5 136.6(3) . . ?
Mo2 O5 Mo3 108.1(2) . . ?
Mo2 O5 Mo1 110.3(2) . 2_856 ?
Mo3 O5 Mo1 106.78(19) . 2_856 ?
Mo2 O7 Mo4 118.3(2) . 2_856 ?
Mo3 O20 Mo4 118.2(3) . . ?
Mo2 O10 Mo1 109.8(2) . . ?
Mo2 O10 Mo3 108.39(19) . 2_856 ?
Mo1 O10 Mo3 102.73(19) . 2_856 ?
Mo3 O14 Cu6 145.0(3) . 2_846 ?
Mo2 O18 Mo3 92.31(18) . . ?
Mo2 O18 Mo1 91.92(17) . . ?
Mo3 O18 Mo1 161.8(2) . . ?
Mo2 O18 Mo2 104.88(19) . 2_856 ?
Mo3 O18 Mo2 99.94(17) . 2_856 ?
Mo1 O18 Mo2 96.05(18) . 2_856 ?
Mo2 O18 Mo4 165.1(2) . . ?
Mo3 O18 Mo4 85.85(16) . . ?
Mo1 O18 Mo4 85.54(15) . . ?
Mo2 O18 Mo4 89.96(15) 2_856 . ?
Cu6 O60 Cu5 119.9(3) . . ?
N4 N3 N5 110.3(6) . . ?
N4 N3 Cu5 117.7(5) . 2_845 ?
N5 N3 Cu5 131.7(5) . 2_845 ?
C6 N2 C3 118.3(6) . . ?
C6 N2 Cu6 127.0(5) . . ?
C3 N2 Cu6 114.6(5) . . ?
N4 N1 C2 105.4(5) . . ?
N4 N1 Cu6 139.1(5) . . ?
C2 N1 Cu6 115.3(5) . . ?
C2 N5 N3 104.5(6) . . ?
C2 N5 H5A 127.8 . . ?
N3 N5 H5A 127.8 . . ?
N3 N4 N1 108.6(5) . . ?
N3 N4 Cu6 123.2(5) . 2_845 ?
N1 N4 Cu6 128.1(4) . 2_845 ?
N2 C6 C4 121.6(7) . . ?
N2 C6 H6A 119.2 . . ?
C4 C6 H6A 119.2 . . ?
C4 C5 C12 119.5(7) . . ?
C4 C5 H5B 120.3 . . ?
C12 C5 H5B 120.3 . . ?
C5 C4 C6 119.7(7) . . ?
C5 C4 H4A 120.1 . . ?
C6 C4 H4A 120.1 . . ?
N2 C3 C12 122.4(6) . . ?
N2 C3 C2 111.8(6) . . ?
C12 C3 C2 125.8(7) . . ?
N5 C2 N1 111.1(6) . . ?
N5 C2 C3 131.2(6) . . ?
N1 C2 C3 117.6(6) . . ?
C3 C12 C5 118.4(7) . . ?
C3 C12 H12A 120.8 . . ?
C5 C12 H12A 120.8 . . ?
H10C OW1 H10D 108.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A OW1 0.86 2.03 2.867(9) 164.7 1_645
OW1 H10C O8 0.96 1.81 2.769(8) 177.2 .
OW1 H10D O1 0.96 2.13 3.088(9) 177.7 1_455

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.643
_refine_diff_density_min         -2.487
_refine_diff_density_rms         0.589