# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_skd849_m

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Cu2 Mo8 N12 O32'
_chemical_formula_sum            
'C48 H52 Cu2 Mo8 N12 O32'
_chemical_formula_weight         2203.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag

_atom_type_scat_source


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


_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   13.6251(14)
_cell_length_b                   14.7386(15)
_cell_length_c                   16.4916(17)
_cell_angle_alpha                90.00

_cell_angle_beta                 95.699(2)
_cell_angle_gamma                90.00
_cell_volume                     3295.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    5643
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.95

_exptl_crystal_description       block
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2148
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.8101

_exptl_absorpt_process_details   'Bruker SAINT'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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            14475
_diffrn_reflns_av_R_equivalents  0.0596

_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6296
_reflns_number_gt                4778
_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)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6296
_refine_ls_number_parameters     463

_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.099

_refine_ls_restrained_S_all      1.099
_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


















C1 C 1.0785(7) 0.0027(6) 0.1860(5) 0.018(2) Uani 1 1 d . . .
H1 H 1.0508 -0.0402 0.1491 0.022 Uiso 1 1 calc R . .
C2 C 1.1728(8) 0.0271(6) 0.1937(5) 0.021(2) Uani 1 1 d . . .
H2 H 1.2224 0.0046 0.1644 0.025 Uiso 1 1 calc R . .
C3 C 1.0926(6) 0.1043(5) 0.2782(5) 0.0085(18) Uani 1 1 d . . .
C4 C 1.0590(6) 0.1685(6) 0.3403(5) 0.0134(19) Uani 1 1 d . . .
C5 C 1.1152(6) 0.2365(6) 0.3787(5) 0.015(2) Uani 1 1 d . . .
H5 H 1.1808 0.2446 0.3693 0.018 Uiso 1 1 calc R . .
C6 C 1.0702(7) 0.2931(6) 0.4323(6) 0.018(2) Uani 1 1 d . . .
H6 H 1.1054 0.3404 0.4589 0.022 Uiso 1 1 calc R . .
C7 C 0.9731(7) 0.2780(6) 0.4451(6) 0.019(2) Uani 1 1 d . . .
H7 H 0.9420 0.3140 0.4811 0.023 Uiso 1 1 calc R . .
C8 C 0.9227(7) 0.2076(7) 0.4029(6) 0.019(2) Uani 1 1 d . . .
H8 H 0.8574 0.1971 0.4118 0.023 Uiso 1 1 calc R . .
C9 C 1.2779(7) 0.1324(6) 0.2824(6) 0.017(2) Uani 1 1 d . . .
H9A H 1.2724 0.1980 0.2794 0.021 Uiso 1 1 calc R . .
H9B H 1.3263 0.1138 0.2464 0.021 Uiso 1 1 calc R . .
C10 C 1.3140(6) 0.1055(6) 0.3687(6) 0.016(2) Uani 1 1 d . . .
C11 C 1.3795(7) 0.1618(6) 0.4122(6) 0.016(2) Uani 1 1 d . . .
H11 H 1.3979 0.2158 0.3887 0.019 Uiso 1 1 calc R . .
C12 C 1.4188(6) 0.1404(6) 0.4901(6) 0.016(2) Uani 1 1 d . . .
H12 H 1.4628 0.1799 0.5186 0.019 Uiso 1 1 calc R . .
C13 C 1.2873(6) 0.0236(6) 0.4037(5) 0.0126(19) Uani 1 1 d . . .
H13 H 1.2429 -0.0156 0.3750 0.015 Uiso 1 1 calc R . .
C14 C 1.3283(7) 0.0018(6) 0.4818(6) 0.016(2) Uani 1 1 d . . .
H14 H 1.3117 -0.0532 0.5046 0.019 Uiso 1 1 calc R . .
C15 C 0.6841(6) 0.1376(6) 0.2852(5) 0.0123(19) Uani 1 1 d . . .
H15 H 0.6888 0.1953 0.2633 0.015 Uiso 1 1 calc R . .
C16 C 0.6058(6) 0.1045(6) 0.3192(5) 0.0110(18) Uiso 1 1 d . . .
H16 H 0.5472 0.1351 0.3250 0.013 Uiso 1 1 calc R . .
C17 C 0.7198(6) 0.0000(6) 0.3225(5) 0.0138(19) Uani 1 1 d . . .
C18 C 0.7822(6) -0.0804(6) 0.3349(5) 0.0133(19) Uani 1 1 d . . .
C19 C 0.7571(6) -0.1633(6) 0.3651(5) 0.015(2) Uani 1 1 d . . .
H19 H 0.6941 -0.1736 0.3803 0.018 Uiso 1 1 calc R . .
C20 C 0.8273(7) -0.2307(6) 0.3722(5) 0.020(2) Uani 1 1 d . . .
H20 H 0.8114 -0.2878 0.3910 0.024 Uiso 1 1 calc R . .
C21 C 0.9196(7) -0.2140(6) 0.3520(6) 0.020(2) Uani 1 1 d . . .
H21 H 0.9679 -0.2586 0.3589 0.024 Uiso 1 1 calc R . .
C22 C 0.9411(7) -0.1297(6) 0.3209(5) 0.016(2) Uani 1 1 d . . .
H22 H 1.0039 -0.1190 0.3055 0.019 Uiso 1 1 calc R . .
C23 C 0.5656(7) -0.0398(6) 0.3886(6) 0.016(2) Uani 1 1 d . . .
H23A H 0.5549 -0.0968 0.3597 0.020 Uiso 1 1 calc R . .
H23B H 0.5019 -0.0106 0.3899 0.020 Uiso 1 1 calc R . .
C24 C 0.6075(6) -0.0589(6) 0.4737(5) 0.0120(19) Uani 1 1 d . . .
Cu5 Cu 0.88981(8) 0.06096(7) 0.26140(7) 0.0144(3) Uani 1 1 d . . .
H16A H 0.832(8) 0.154(8) 0.132(7) 0.04(4) Uiso 1 1 d . . .
H15B H 0.593(12) 0.277(13) 0.143(11) 0.14(8) Uiso 1 1 d . . .
Mo1 Mo 0.48391(5) 1.09704(5) 0.06198(4) 0.00768(18) Uani 1 1 d . . .
Mo2 Mo 0.50843(5) 0.90542(5) 0.15178(4) 0.00937(19) Uani 1 1 d . . .
Mo3 Mo 0.29617(5) 1.02645(5) -0.05123(5) 0.00938(19) Uani 1 1 d . . .
Mo4 Mo 0.31940(5) 0.82570(5) 0.03723(5) 0.00955(19) Uani 1 1 d . . .
N1 N 0.8747(5) -0.0644(5) 0.3127(4) 0.0136(16) Uani 1 1 d . . .
N2 N 0.7556(5) 0.0724(4) 0.2883(4) 0.0120(16) Uani 1 1 d . . .
N3 N 0.6281(5) 0.0178(5) 0.3437(4) 0.0133(16) Uani 1 1 d . . .
N4 N 0.9637(5) 0.1553(5) 0.3508(4) 0.0145(17) Uani 1 1 d . . .
N5 N 1.0283(5) 0.0492(5) 0.2396(5) 0.0157(17) Uani 1 1 d . . .
N6 N 1.1825(5) 0.0923(5) 0.2538(5) 0.0139(16) Uani 1 1 d . . .
O1 O 0.4097(4) 1.1337(4) 0.1310(4) 0.0144(13) Uani 1 1 d . . .
O2 O 0.5656(4) 1.1864(4) 0.0531(3) 0.0093(12) Uani 1 1 d . . .
O3 O 0.5757(4) 1.0196(4) 0.1281(3) 0.0108(13) Uani 1 1 d . . .
O4 O 0.4313(4) 0.9476(4) 0.2184(4) 0.0135(13) Uani 1 1 d . . .
O5 O 0.5999(4) 0.8523(4) 0.2112(4) 0.0153(14) Uani 1 1 d . . .
O6 O 0.4358(4) 0.8037(4) 0.1077(3) 0.0090(12) Uani 1 1 d . . .
O7 O 0.2457(4) 0.8595(4) 0.1090(4) 0.0151(14) Uani 1 1 d . . .
O8 O 0.2775(4) 0.7213(4) 0.0097(4) 0.0172(14) Uani 1 1 d . . .
O9 O 0.2639(4) 0.8996(4) -0.0520(4) 0.0110(13) Uani 1 1 d . . .
O10 O 0.2303(4) 1.0662(4) 0.0233(4) 0.0153(14) Uani 1 1 d . . .
O11 O 0.2302(4) 1.0595(4) -0.1391(4) 0.0148(14) Uani 1 1 d . . .
O12 O 0.4015(4) 1.1186(4) -0.0395(3) 0.0110(13) Uani 1 1 d . . .
O13 O 0.4207(4) 0.9665(4) 0.0370(3) 0.0066(12) Uani 1 1 d . . .
O14 O 0.8283(6) 0.3199(5) 0.2277(5) 0.037(2) Uani 1 1 d . . .
O15 O 0.6443(6) 0.3273(5) 0.1652(5) 0.040(2) Uani 1 1 d . . .
O16 O 0.8717(5) 0.1558(4) 0.1713(4) 0.0207(16) Uani 1 1 d . . .
H16B H 0.8562 0.2044 0.1907 0.031 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










C1 C2 1.328(13) . ?
C1 N5 1.356(11) . ?
C1 H1 0.9300 . ?
C2 N6 1.377(12) . ?
C2 H2 0.9300 . ?
C3 N5 1.313(11) . ?
C3 N6 1.338(10) . ?
C3 C4 1.498(12) . ?
C4 N4 1.340(11) . ?
C4 C5 1.377(12) . ?
C5 C6 1.401(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(12) . ?
C7 H7 0.9300 . ?
C8 N4 1.319(11) . ?
C8 H8 0.9300 . ?
C9 N6 1.463(11) . ?
C9 C10 1.512(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.368(12) . ?
C10 C13 1.402(12) . ?
C11 C12 1.379(12) . ?
C11 H11 0.9300 . ?
C12 C24 1.403(12) 3_756 ?
C12 H12 0.9300 . ?
C13 C14 1.390(12) . ?
C13 H13 0.9300 . ?
C14 C24 1.374(12) 3_756 ?
C14 H14 0.9300 . ?
C15 C16 1.345(12) . ?
C15 N2 1.365(10) . ?
C15 H15 0.9300 . ?
C16 N3 1.365(10) . ?
C16 H16 0.9300 . ?
C17 N2 1.321(11) . ?
C17 N3 1.357(11) . ?
C17 C18 1.462(12) . ?
C18 N1 1.367(11) . ?
C18 C19 1.375(12) . ?
C19 C20 1.376(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.354(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(13) . ?
C21 H21 0.9300 . ?
C22 N1 1.319(11) . ?
C22 H22 0.9300 . ?
C23 N3 1.456(11) . ?
C23 C24 1.489(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C14 1.374(12) 3_756 ?
C24 C12 1.403(12) 3_756 ?
Cu5 N2 1.932(7) . ?
Cu5 N5 1.963(8) . ?
Cu5 O16 2.037(7) . ?
Cu5 N1 2.051(7) . ?
Cu5 N4 2.197(7) . ?
Mo1 O1 1.685(6) . ?
Mo1 O2 1.740(6) . ?
Mo1 O3 1.946(5) . ?
Mo1 O12 1.946(6) . ?
Mo1 O13 2.131(5) . ?
Mo1 O13 2.377(5) 3_675 ?
Mo2 O5 1.698(6) . ?
Mo2 O4 1.711(6) . ?
Mo2 O6 1.901(5) . ?
Mo2 O3 1.973(6) . ?
Mo2 O13 2.318(5) . ?
Mo2 O12 2.348(6) 3_675 ?
Mo3 O10 1.697(6) . ?
Mo3 O11 1.699(6) . ?
Mo3 O9 1.920(5) . ?
Mo3 O12 1.972(6) . ?
Mo3 O13 2.299(5) . ?
Mo3 O3 2.357(6) 3_675 ?
Mo4 O8 1.687(6) . ?
Mo4 O7 1.701(6) . ?
Mo4 O6 1.898(5) . ?
Mo4 O9 1.925(6) . ?
Mo4 O2 2.274(6) 3_675 ?
Mo4 O13 2.493(5) . ?
O2 Mo4 2.274(6) 3_675 ?
O3 Mo3 2.357(6) 3_675 ?
O12 Mo2 2.348(6) 3_675 ?
O13 Mo1 2.377(5) 3_675 ?
O15 H15B 1.05(18) . ?
O16 H16A 0.80(11) . ?
O16 H16B 0.8200 . ?

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
























C2 C1 N5 110.2(8) . . ?
C2 C1 H1 124.9 . . ?
N5 C1 H1 124.9 . . ?
C1 C2 N6 106.4(8) . . ?
C1 C2 H2 126.8 . . ?
N6 C2 H2 126.8 . . ?
N5 C3 N6 111.0(7) . . ?
N5 C3 C4 119.2(8) . . ?
N6 C3 C4 129.8(7) . . ?
N4 C4 C5 123.2(8) . . ?
N4 C4 C3 111.3(7) . . ?
C5 C4 C3 125.4(8) . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C7 C6 C5 119.1(8) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 118.6(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N4 C8 C7 122.8(9) . . ?
N4 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N6 C9 C10 113.1(7) . . ?
N6 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N6 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C13 119.3(9) . . ?
C11 C10 C9 118.0(8) . . ?
C13 C10 C9 122.7(8) . . ?
C10 C11 C12 121.5(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C24 120.1(8) . 3_756 ?
C11 C12 H12 120.0 . . ?
C24 C12 H12 120.0 3_756 . ?
C14 C13 C10 119.0(8) . . ?
C14 C13 H13 120.5 . . ?
C10 C13 H13 120.5 . . ?
C24 C14 C13 121.9(8) 3_756 . ?
C24 C14 H14 119.0 3_756 . ?
C13 C14 H14 119.0 . . ?
C16 C15 N2 108.8(8) . . ?
C16 C15 H15 125.6 . . ?
N2 C15 H15 125.6 . . ?
C15 C16 N3 107.4(7) . . ?
C15 C16 H16 126.3 . . ?
N3 C16 H16 126.3 . . ?
N2 C17 N3 110.0(8) . . ?
N2 C17 C18 118.7(8) . . ?
N3 C17 C18 131.2(8) . . ?
N1 C18 C19 121.3(8) . . ?
N1 C18 C17 111.2(8) . . ?
C19 C18 C17 127.5(8) . . ?
C18 C19 C20 118.4(9) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.3(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N1 C22 C21 121.6(9) . . ?
N1 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
N3 C23 C24 113.6(7) . . ?
N3 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C14 C24 C12 118.2(8) 3_756 3_756 ?
C14 C24 C23 123.5(8) 3_756 . ?
C12 C24 C23 118.3(8) 3_756 . ?
N2 Cu5 N5 177.3(3) . . ?
N2 Cu5 O16 93.4(3) . . ?
N5 Cu5 O16 88.6(3) . . ?
N2 Cu5 N1 81.2(3) . . ?
N5 Cu5 N1 97.7(3) . . ?
O16 Cu5 N1 155.4(3) . . ?
N2 Cu5 N4 99.9(3) . . ?
N5 Cu5 N4 78.1(3) . . ?
O16 Cu5 N4 94.0(3) . . ?
N1 Cu5 N4 110.6(3) . . ?
O1 Mo1 O2 104.3(3) . . ?
O1 Mo1 O3 101.8(3) . . ?
O2 Mo1 O3 96.3(2) . . ?
O1 Mo1 O12 101.2(3) . . ?
O2 Mo1 O12 97.1(2) . . ?
O3 Mo1 O12 149.5(2) . . ?
O1 Mo1 O13 99.3(2) . . ?
O2 Mo1 O13 156.4(2) . . ?
O3 Mo1 O13 78.7(2) . . ?
O12 Mo1 O13 78.1(2) . . ?
O1 Mo1 O13 174.8(2) . 3_675 ?
O2 Mo1 O13 80.9(2) . 3_675 ?
O3 Mo1 O13 77.8(2) . 3_675 ?
O12 Mo1 O13 77.4(2) . 3_675 ?
O13 Mo1 O13 75.5(2) . 3_675 ?
O5 Mo2 O4 105.1(3) . . ?
O5 Mo2 O6 100.4(3) . . ?
O4 Mo2 O6 101.7(3) . . ?
O5 Mo2 O3 100.3(3) . . ?
O4 Mo2 O3 98.3(3) . . ?
O6 Mo2 O3 146.2(2) . . ?
O5 Mo2 O13 160.0(2) . . ?
O4 Mo2 O13 94.8(2) . . ?
O6 Mo2 O13 77.7(2) . . ?
O3 Mo2 O13 73.7(2) . . ?
O5 Mo2 O12 88.5(2) . 3_675 ?
O4 Mo2 O12 164.5(2) . 3_675 ?
O6 Mo2 O12 82.7(2) . 3_675 ?
O3 Mo2 O12 71.5(2) . 3_675 ?
O13 Mo2 O12 71.44(19) . 3_675 ?
O10 Mo3 O11 104.2(3) . . ?
O10 Mo3 O9 101.8(3) . . ?
O11 Mo3 O9 99.9(3) . . ?
O10 Mo3 O12 97.1(3) . . ?
O11 Mo3 O12 101.8(3) . . ?
O9 Mo3 O12 146.6(2) . . ?
O10 Mo3 O13 94.9(2) . . ?
O11 Mo3 O13 160.9(2) . . ?
O9 Mo3 O13 77.5(2) . . ?
O12 Mo3 O13 73.6(2) . . ?
O10 Mo3 O3 164.3(2) . 3_675 ?
O11 Mo3 O3 88.9(2) . 3_675 ?
O9 Mo3 O3 84.1(2) . 3_675 ?
O12 Mo3 O3 71.3(2) . 3_675 ?
O13 Mo3 O3 71.96(19) . 3_675 ?
O8 Mo4 O7 104.3(3) . . ?
O8 Mo4 O6 104.4(3) . . ?
O7 Mo4 O6 98.0(3) . . ?
O8 Mo4 O9 102.3(3) . . ?
O7 Mo4 O9 98.8(3) . . ?
O6 Mo4 O9 143.7(2) . . ?
O8 Mo4 O2 89.4(2) . 3_675 ?
O7 Mo4 O2 166.3(2) . 3_675 ?
O6 Mo4 O2 78.5(2) . 3_675 ?
O9 Mo4 O2 77.7(2) . 3_675 ?
O8 Mo4 O13 158.6(2) . . ?
O7 Mo4 O13 97.0(2) . . ?
O6 Mo4 O13 73.4(2) . . ?
O9 Mo4 O13 72.7(2) . . ?
O2 Mo4 O13 69.29(18) 3_675 . ?
C22 N1 C18 119.2(8) . . ?
C22 N1 Cu5 127.1(6) . . ?
C18 N1 Cu5 113.5(5) . . ?
C17 N2 C15 107.0(7) . . ?
C17 N2 Cu5 115.2(6) . . ?
C15 N2 Cu5 137.8(6) . . ?
C17 N3 C16 106.8(7) . . ?
C17 N3 C23 128.2(8) . . ?
C16 N3 C23 124.9(8) . . ?
C8 N4 C4 118.5(8) . . ?
C8 N4 Cu5 127.7(6) . . ?
C4 N4 Cu5 113.0(6) . . ?
C3 N5 C1 105.9(8) . . ?
C3 N5 Cu5 117.6(6) . . ?
C1 N5 Cu5 136.0(6) . . ?
C3 N6 C2 106.5(7) . . ?
C3 N6 C9 131.3(7) . . ?
C2 N6 C9 122.2(8) . . ?
Mo1 O2 Mo4 118.9(3) . 3_675 ?
Mo1 O3 Mo2 109.0(3) . . ?
Mo1 O3 Mo3 109.7(3) . 3_675 ?
Mo2 O3 Mo3 104.2(2) . 3_675 ?
Mo4 O6 Mo2 118.1(3) . . ?
Mo3 O9 Mo4 118.3(3) . . ?
Mo1 O12 Mo3 108.9(3) . . ?
Mo1 O12 Mo2 110.6(2) . 3_675 ?
Mo3 O12 Mo2 104.5(2) . 3_675 ?
Mo1 O13 Mo3 92.0(2) . . ?
Mo1 O13 Mo2 91.55(19) . . ?
Mo3 O13 Mo2 162.6(3) . . ?
Mo1 O13 Mo1 104.5(2) . 3_675 ?
Mo3 O13 Mo1 97.83(19) . 3_675 ?
Mo2 O13 Mo1 97.8(2) . 3_675 ?
Mo1 O13 Mo4 164.7(3) . . ?
Mo3 O13 Mo4 86.95(17) . . ?
Mo2 O13 Mo4 85.18(17) . . ?
Mo1 O13 Mo4 90.78(17) 3_675 . ?
Cu5 O16 H16A 127(8) . . ?
Cu5 O16 H16B 109.5 . . ?
H16A O16 H16B 99.2 . . ?

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



O16 H16A O9 0.80(11) 1.94(11) 2.690(9) 157(11) 3_665
O15 H15B O2 1.05(18) 2.01(19) 2.914(10) 142(14) 1_545
C20 H20 O10 0.93 2.67 3.579(11) 167.4 2_635
C21 H21 O16 0.93 2.61 3.483(11) 156.0 2_745
C22 H22 O14 0.93 2.57 3.401(12) 149.5 2_745
C14 H14 O8 0.93 2.52 3.401(10) 157.1 4_666
C12 H12 O2 0.93 2.45 3.346(10) 161.1 4_676
C11 H11 O5 0.93 2.60 3.494(10) 161.0 2_745
C11 H11 O12 0.93 2.71 3.339(10) 125.6 4_676
C11 H11 O6 0.93 2.61 3.313(10) 133.3 2_745
C9 H9B O1 0.97 2.33 3.217(11) 151.7 1_645
C2 H2 O7 0.93 2.36 3.052(11) 131.1 1_645
C6 H6 O10 0.93 2.36 3.264(11) 164.7 4_676
C8 H8 O8 0.93 2.38 3.216(11) 149.8 2_645

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         2.261

_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.244







_database_code_depnum_ccdc_archive 'CCDC 1009234'
