# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1490698'
_audit_update_record             
;
2016-07-05 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H29 Cr Cu Mo6 N4 O30'
_chemical_formula_weight         1424.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cr Cr 0.3209 0.6236 '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   'P 21'

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

_cell_length_a                   6.8740(5)
_cell_length_b                   20.8140(14)
_cell_length_c                   12.7500(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7000(10)
_cell_angle_gamma                90.00
_cell_volume                     1820.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4212
_cell_measurement_theta_min      2.5284
_cell_measurement_theta_max      27.8612

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  '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            12911
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         27.96
_reflns_number_total             8736
_reflns_number_gt                7491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0518P)²+3.8916P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         8637
_refine_ls_number_parameters     505
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.50317(9) 0.45265(3) 0.30226(5) 0.01612(15) Uani 1 1 d . . .
Cr1 Cr 0.13926(19) 0.47133(6) 0.11757(11) 0.0118(2) Uani 1 1 d . . .
Cu1 Cu -0.35216(14) 0.72591(5) 0.22255(8) 0.0207(2) Uani 1 1 d . . .
O1 O -0.1912(8) 0.6578(3) 0.1695(5) 0.0223(13) Uani 1 1 d . . .
N1 N -0.5054(11) 0.7971(3) 0.2771(6) 0.0263(17) Uani 1 1 d . . .
C1 C -0.6926(15) 0.7895(5) 0.3017(9) 0.040(3) Uani 1 1 d . . .
H1A H -0.7490 0.7490 0.2937 0.049 Uiso 1 1 calc R . .
O1W O -0.5181(8) 0.7129(3) 0.0960(5) 0.0251(13) Uani 1 1 d . . .
H1WA H -0.5363 0.7248 0.0324 0.030 Uiso 1 1 d R . .
H1WB H -0.6243 0.6969 0.1146 0.030 Uiso 1 1 d R . .
Mo2 Mo -0.07253(10) 0.61390(3) 0.07831(5) 0.01503(15) Uani 1 1 d . . .
N2 N -0.7476(10) 1.0036(3) 0.4310(6) 0.0261(16) Uani 1 1 d . . .
H2B H -0.6231 1.0042 0.4277 0.031 Uiso 1 1 calc R . .
C2 C -0.8047(14) 0.8394(4) 0.3384(9) 0.035(2) Uani 1 1 d . . .
H2A H -0.9332 0.8323 0.3539 0.042 Uiso 1 1 calc R . .
O2W O -0.1730(8) 0.7271(3) 0.3532(5) 0.0291(14) Uani 1 1 d . . .
H2WB H -0.1160 0.6930 0.3358 0.035 Uiso 1 1 d R . .
H2WA H -0.2593 0.7269 0.3241 0.035 Uiso 1 1 d R . .
O3W O 0.2485(9) 0.5208(4) -0.1841(5) 0.044(2) Uani 1 1 d . . .
H3WA H 0.1672 0.5212 -0.1365 0.053 Uiso 1 1 d R . .
H3WB H 0.3489 0.5004 -0.1600 0.053 Uiso 1 1 d R . .
Mo3 Mo 0.27111(10) 0.59478(3) 0.27215(5) 0.01595(15) Uani 1 1 d . . .
N3 N -0.1333(11) 1.2296(4) 0.2115(7) 0.039(2) Uani 1 1 d . . .
H3C H -0.0411 1.2426 0.1741 0.047 Uiso 1 1 calc R . .
C3 C -0.8404(13) 1.0581(4) 0.4807(7) 0.0242(19) Uani 1 1 d . . .
H3A H -0.7505 1.0757 0.5351 0.029 Uiso 1 1 calc R . .
H3B H -0.9548 1.0431 0.5141 0.029 Uiso 1 1 calc R . .
Mo4 Mo 0.34442(10) 0.32863(3) 0.15867(6) 0.01771(15) Uani 1 1 d . . .
N4 N -0.7305(10) 1.1340(3) 0.3491(6) 0.0257(16) Uani 1 1 d . . .
H4B H -0.7186 1.1219 0.2854 0.031 Uiso 1 1 calc R . .
C4 C -0.4015(16) 1.1631(5) 0.2339(9) 0.044(3) Uani 1 1 d . . .
H4A H -0.4842 1.1307 0.2078 0.053 Uiso 1 1 calc R . .
O4W O -0.3397(10) 1.0391(4) 0.4292(5) 0.0394(17) Uani 1 1 d . . .
H4WB H -0.2559 1.0255 0.4759 0.047 Uiso 1 1 d R . .
H4WA H -0.3355 1.0490 0.5096 0.047 Uiso 1 1 d R . .
Mo5 Mo 0.00370(10) 0.34680(3) -0.03828(6) 0.01784(15) Uani 1 1 d . . .
O5 O 0.1918(8) 0.6310(3) 0.1347(5) 0.0196(12) Uani 1 1 d . . .
C5 C -0.2557(19) 1.1839(6) 0.1757(10) 0.058(4) Uani 1 1 d . . .
H5A H -0.2410 1.1659 0.1099 0.070 Uiso 1 1 calc R . .
Mo6 Mo -0.22088(9) 0.48921(3) -0.06717(5) 0.01626(15) Uani 1 1 d . . .
O6 O 0.3352(9) 0.5204(3) 0.3546(5) 0.0206(12) Uani 1 1 d . . .
C6 C -0.1560(18) 1.2556(6) 0.3079(10) 0.057(3) Uani 1 1 d . . .
H6A H -0.0700 1.2874 0.3330 0.069 Uiso 1 1 calc R . .
O7 O 0.5051(9) 0.4072(3) 0.4111(5) 0.0281(14) Uani 1 1 d . . .
C7 C -0.6004(13) 1.1723(4) 0.3923(8) 0.028(2) Uani 1 1 d . . .
O8 O 0.3874(8) 0.5153(3) 0.1615(4) 0.0153(12) Uani 1 1 d . . .
C8 C -0.4349(13) 0.8558(5) 0.2854(9) 0.038(3) Uani 1 1 d . . .
H8A H -0.3091 0.8628 0.2652 0.046 Uiso 1 1 calc R . .
O9 O -0.0770(9) 0.6594(3) -0.0325(5) 0.0257(14) Uani 1 1 d . . .
C9 C -0.5364(13) 0.9079(4) 0.3225(9) 0.033(2) Uani 1 1 d . . .
H9A H -0.4773 0.9481 0.3275 0.040 Uiso 1 1 calc R . .
O10 O 0.7237(9) 0.4905(3) 0.3079(5) 0.0277(14) Uani 1 1 d . . .
C10 C -0.7225(12) 0.9002(4) 0.3516(7) 0.0227(18) Uani 1 1 d . . .
O11 O 0.1165(9) 0.6340(3) 0.3524(5) 0.0247(13) Uani 1 1 d . . .
C11 C -0.8449(12) 0.9534(4) 0.3912(6) 0.0205(16) Uani 1 1 d . . .
O12 O -0.2184(9) 0.3107(3) -0.0536(6) 0.0345(17) Uani 1 1 d . . .
C12 C -0.8994(12) 1.1101(4) 0.4048(7) 0.0253(18) Uani 1 1 d . . .
H12A H -0.9982 1.0939 0.3538 0.030 Uiso 1 1 calc R . .
H12B H -0.9558 1.1454 0.4422 0.030 Uiso 1 1 calc R . .
O13 O 0.0156(8) 0.5365(3) 0.2018(4) 0.0134(11) Uani 1 1 d . . .
C13 C -0.4291(13) 1.1890(4) 0.3309(8) 0.0286(19) Uani 1 1 d . . .
O14 O 0.4826(9) 0.6374(3) 0.2850(5) 0.0232(13) Uani 1 1 d . . .
C14 C -0.2999(15) 1.2366(6) 0.3683(9) 0.043(3) Uani 1 1 d . . .
H14A H -0.3125 1.2550 0.4339 0.052 Uiso 1 1 calc R . .
O15 O 0.0679(8) 0.5303(3) -0.0016(4) 0.0179(12) Uani 1 1 d . . .
O16 O -0.2752(8) 0.5507(3) 0.0412(5) 0.0201(13) Uani 1 1 d . . .
O17 O -0.2303(9) 0.5387(3) -0.1735(5) 0.0259(14) Uani 1 1 d . . .
O18 O -0.4443(8) 0.4507(3) -0.0709(5) 0.0281(14) Uani 1 1 d . . .
O19 O -0.0525(9) 0.4244(3) -0.1181(5) 0.0215(13) Uani 1 1 d . . .
O20 O -0.1091(8) 0.4266(3) 0.0734(4) 0.0161(12) Uani 1 1 d . . .
O21 O 0.2631(8) 0.4047(2) 0.0342(4) 0.0146(11) Uani 1 1 d . . .
O22 O 0.2084(7) 0.4150(3) 0.2373(4) 0.0138(11) Uani 1 1 d . . .
O23 O 0.5515(8) 0.3908(3) 0.1962(5) 0.0215(13) Uani 1 1 d . . .
O24 O 0.3159(10) 0.2879(3) 0.2729(5) 0.0303(15) Uani 1 1 d . . .
O25 O 0.4804(9) 0.2800(3) 0.0859(6) 0.0313(15) Uani 1 1 d . . .
O26 O 0.0843(8) 0.3098(3) 0.0970(5) 0.0192(12) Uani 1 1 d . . .
O27 O 0.1483(10) 0.3076(3) -0.1214(5) 0.0288(15) Uani 1 1 d . . .
O29 O -0.6074(11) 1.1967(4) 0.4804(6) 0.0440(18) Uani 1 1 d . . .
O38 O -1.0222(9) 0.9504(3) 0.3876(6) 0.0406(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
Mo1 O7 1.679(6) . ?
Mo1 O10 1.706(6) . ?
Mo1 O23 1.912(6) . ?
Mo1 O6 1.966(6) . ?
Mo1 O22 2.278(5) . ?
Mo1 O8 2.318(6) . ?
Cr1 O13 1.958(6) . ?
Cr1 O22 1.958(5) . ?
Cr1 O21 1.973(5) . ?
Cr1 O8 1.985(5) . ?
Cr1 O15 1.990(6) . ?
Cr1 O20 1.994(6) . ?
Cu1 O1W 1.934(6) . ?
Cu1 O1 1.946(6) . ?
Cu1 N1 1.971(7) . ?
Cu1 O2W 2.007(6) . ?
Cu1 O14 2.331(6) 1_455 ?
O1 Mo2 1.725(6) . ?
N1 C8 1.315(11) . ?
N1 C1 1.354(12) . ?
C1 C2 1.393(13) . ?
Mo2 O9 1.699(6) . ?
Mo2 O5 1.943(6) . ?
Mo2 O16 1.952(6) . ?
Mo2 O15 2.264(6) . ?
Mo2 O13 2.307(6) . ?
N2 C11 1.323(11) . ?
N2 C3 1.467(10) . ?
C2 C10 1.391(12) . ?
Mo3 O14 1.702(6) . ?
Mo3 O11 1.727(6) . ?
Mo3 O6 1.907(6) . ?
Mo3 O5 1.953(6) . ?
Mo3 O13 2.271(5) . ?
Mo3 O8 2.347(6) . ?
N3 C5 1.332(16) . ?
N3 C6 1.362(15) . ?
C3 C12 1.490(12) . ?
Mo4 O25 1.694(6) . ?
Mo4 O24 1.708(6) . ?
Mo4 O26 1.946(6) . ?
Mo4 O23 1.959(6) . ?
Mo4 O21 2.286(5) . ?
Mo4 O22 2.288(5) . ?
N4 C7 1.294(11) . ?
N4 C12 1.485(10) . ?
C4 C5 1.356(14) . ?
C4 C13 1.373(14) . ?
Mo5 O12 1.701(6) . ?
Mo5 O27 1.707(6) . ?
Mo5 O19 1.934(6) . ?
Mo5 O26 1.937(6) . ?
Mo5 O21 2.297(5) . ?
Mo5 O20 2.351(6) . ?
Mo6 O17 1.700(6) . ?
Mo6 O18 1.730(6) . ?
Mo6 O19 1.918(6) . ?
Mo6 O16 1.936(6) . ?
Mo6 O15 2.271(6) . ?
Mo6 O20 2.307(6) . ?
C6 C14 1.351(14) . ?
C7 O29 1.237(11) . ?
C7 C13 1.498(11) . ?
C8 C9 1.389(12) . ?
C9 C10 1.364(11) . ?
C10 C11 1.498(11) . ?
C11 O38 1.218(10) . ?
C13 C14 1.393(14) . ?
O14 Cu1 2.331(6) 1_655 ?

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 Mo1 O10 105.4(3) . . ?
O7 Mo1 O23 102.3(3) . . ?
O10 Mo1 O23 98.4(3) . . ?
O7 Mo1 O6 95.6(3) . . ?
O10 Mo1 O6 101.2(3) . . ?
O23 Mo1 O6 148.9(3) . . ?
O7 Mo1 O22 93.8(3) . . ?
O10 Mo1 O22 160.3(3) . . ?
O23 Mo1 O22 72.7(2) . . ?
O6 Mo1 O22 80.9(2) . . ?
O7 Mo1 O8 160.3(3) . . ?
O10 Mo1 O8 91.8(3) . . ?
O23 Mo1 O8 84.2(2) . . ?
O6 Mo1 O8 71.3(2) . . ?
O22 Mo1 O8 70.06(18) . . ?
O13 Cr1 O22 94.5(2) . . ?
O13 Cr1 O21 179.2(3) . . ?
O22 Cr1 O21 84.7(2) . . ?
O13 Cr1 O8 85.5(2) . . ?
O22 Cr1 O8 84.0(2) . . ?
O21 Cr1 O8 94.8(2) . . ?
O13 Cr1 O15 84.1(2) . . ?
O22 Cr1 O15 178.6(3) . . ?
O21 Cr1 O15 96.6(2) . . ?
O8 Cr1 O15 95.5(2) . . ?
O13 Cr1 O20 94.8(2) . . ?
O22 Cr1 O20 95.8(2) . . ?
O21 Cr1 O20 84.9(2) . . ?
O8 Cr1 O20 179.6(3) . . ?
O15 Cr1 O20 84.7(2) . . ?
O1W Cu1 O1 85.8(3) . . ?
O1W Cu1 N1 95.8(3) . . ?
O1 Cu1 N1 177.6(3) . . ?
O1W Cu1 O2W 172.5(3) . . ?
O1 Cu1 O2W 88.0(3) . . ?
N1 Cu1 O2W 90.6(3) . . ?
O1W Cu1 O14 84.3(2) . 1_455 ?
O1 Cu1 O14 81.0(2) . 1_455 ?
N1 Cu1 O14 101.0(3) . 1_455 ?
O2W Cu1 O14 90.7(2) . 1_455 ?
Mo2 O1 Cu1 157.6(4) . . ?
C8 N1 C1 116.2(8) . . ?
C8 N1 Cu1 121.6(6) . . ?
C1 N1 Cu1 122.0(6) . . ?
N1 C1 C2 123.0(9) . . ?
O9 Mo2 O1 106.4(3) . . ?
O9 Mo2 O5 99.9(3) . . ?
O1 Mo2 O5 97.2(3) . . ?
O9 Mo2 O16 101.5(3) . . ?
O1 Mo2 O16 99.2(3) . . ?
O5 Mo2 O16 148.1(2) . . ?
O9 Mo2 O15 92.3(3) . . ?
O1 Mo2 O15 160.8(2) . . ?
O5 Mo2 O15 83.8(2) . . ?
O16 Mo2 O15 72.0(2) . . ?
O9 Mo2 O13 161.2(2) . . ?
O1 Mo2 O13 91.4(2) . . ?
O5 Mo2 O13 71.2(2) . . ?
O16 Mo2 O13 81.2(2) . . ?
O15 Mo2 O13 70.69(19) . . ?
C11 N2 C3 123.6(7) . . ?
C10 C2 C1 119.4(9) . . ?
O14 Mo3 O11 104.5(3) . . ?
O14 Mo3 O6 101.8(3) . . ?
O11 Mo3 O6 100.7(3) . . ?
O14 Mo3 O5 94.1(3) . . ?
O11 Mo3 O5 101.7(3) . . ?
O6 Mo3 O5 148.2(2) . . ?
O14 Mo3 O13 161.9(2) . . ?
O11 Mo3 O13 89.8(2) . . ?
O6 Mo3 O13 85.9(2) . . ?
O5 Mo3 O13 71.8(2) . . ?
O14 Mo3 O8 95.9(2) . . ?
O11 Mo3 O8 159.3(2) . . ?
O6 Mo3 O8 71.6(2) . . ?
O5 Mo3 O8 79.6(2) . . ?
O13 Mo3 O8 70.78(18) . . ?
C5 N3 C6 119.1(9) . . ?
N2 C3 C12 112.9(7) . . ?
O25 Mo4 O24 105.5(3) . . ?
O25 Mo4 O26 100.5(3) . . ?
O24 Mo4 O26 95.2(3) . . ?
O25 Mo4 O23 96.3(3) . . ?
O24 Mo4 O23 104.0(3) . . ?
O26 Mo4 O23 150.0(2) . . ?
O25 Mo4 O21 98.8(3) . . ?
O24 Mo4 O21 154.2(3) . . ?
O26 Mo4 O21 71.5(2) . . ?
O23 Mo4 O21 81.6(2) . . ?
O25 Mo4 O22 164.8(3) . . ?
O24 Mo4 O22 86.8(2) . . ?
O26 Mo4 O22 86.8(2) . . ?
O23 Mo4 O22 71.7(2) . . ?
O21 Mo4 O22 70.79(19) . . ?
C7 N4 C12 122.8(8) . . ?
C5 C4 C13 121.1(11) . . ?
O12 Mo5 O27 105.8(3) . . ?
O12 Mo5 O19 99.2(3) . . ?
O27 Mo5 O19 100.2(3) . . ?
O12 Mo5 O26 97.5(3) . . ?
O27 Mo5 O26 102.6(3) . . ?
O19 Mo5 O26 146.8(2) . . ?
O12 Mo5 O21 161.0(3) . . ?
O27 Mo5 O21 91.9(3) . . ?
O19 Mo5 O21 84.1(2) . . ?
O26 Mo5 O21 71.4(2) . . ?
O12 Mo5 O20 93.0(3) . . ?
O27 Mo5 O20 160.3(3) . . ?
O19 Mo5 O20 70.5(2) . . ?
O26 Mo5 O20 80.1(2) . . ?
O21 Mo5 O20 70.32(19) . . ?
Mo2 O5 Mo3 117.4(3) . . ?
N3 C5 C4 120.9(11) . . ?
O17 Mo6 O18 105.7(3) . . ?
O17 Mo6 O19 98.6(3) . . ?
O18 Mo6 O19 102.6(3) . . ?
O17 Mo6 O16 99.8(3) . . ?
O18 Mo6 O16 96.5(3) . . ?
O19 Mo6 O16 148.7(3) . . ?
O17 Mo6 O15 93.0(3) . . ?
O18 Mo6 O15 159.7(3) . . ?
O19 Mo6 O15 81.8(2) . . ?
O16 Mo6 O15 72.1(2) . . ?
O17 Mo6 O20 162.7(2) . . ?
O18 Mo6 O20 90.6(3) . . ?
O19 Mo6 O20 71.8(2) . . ?
O16 Mo6 O20 83.6(2) . . ?
O15 Mo6 O20 71.77(19) . . ?
Mo3 O6 Mo1 121.0(3) . . ?
C14 C6 N3 121.9(10) . . ?
O29 C7 N4 125.0(8) . . ?
O29 C7 C13 117.2(8) . . ?
N4 C7 C13 117.8(8) . . ?
Cr1 O8 Mo1 101.8(2) . . ?
Cr1 O8 Mo3 100.1(2) . . ?
Mo1 O8 Mo3 92.6(2) . . ?
N1 C8 C9 124.2(8) . . ?
C10 C9 C8 120.0(8) . . ?
C9 C10 C2 117.1(8) . . ?
C9 C10 C11 124.2(8) . . ?
C2 C10 C11 118.7(8) . . ?
O38 C11 N2 122.3(8) . . ?
O38 C11 C10 122.1(8) . . ?
N2 C11 C10 115.6(7) . . ?
N4 C12 C3 111.4(7) . . ?
Cr1 O13 Mo3 103.6(2) . . ?
Cr1 O13 Mo2 102.3(2) . . ?
Mo3 O13 Mo2 93.36(19) . . ?
C4 C13 C14 117.7(9) . . ?
C4 C13 C7 122.6(9) . . ?
C14 C13 C7 119.5(9) . . ?
Mo3 O14 Cu1 144.2(3) . 1_655 ?
C6 C14 C13 119.2(10) . . ?
Cr1 O15 Mo2 102.8(2) . . ?
Cr1 O15 Mo6 102.4(2) . . ?
Mo2 O15 Mo6 93.8(2) . . ?
Mo6 O16 Mo2 116.8(3) . . ?
Mo6 O19 Mo5 120.9(3) . . ?
Cr1 O20 Mo6 101.1(2) . . ?
Cr1 O20 Mo5 101.0(2) . . ?
Mo6 O20 Mo5 92.0(2) . . ?
Cr1 O21 Mo4 102.0(2) . . ?
Cr1 O21 Mo5 103.6(2) . . ?
Mo4 O21 Mo5 93.67(19) . . ?
Cr1 O22 Mo1 104.1(2) . . ?
Cr1 O22 Mo4 102.4(2) . . ?
Mo1 O22 Mo4 92.89(18) . . ?
Mo1 O23 Mo4 117.4(3) . . ?
Mo5 O26 Mo4 118.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.96
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.150
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1490699'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H58 Cr2 Cu5 Mo12 N8 O64'
_chemical_formula_weight         3103.80

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'
Cr Cr 0.3209 0.6236 '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                   12.1850(5)
_cell_length_b                   12.6930(5)
_cell_length_c                   14.1440(6)
_cell_angle_alpha                71.3780(10)
_cell_angle_beta                 85.0200(10)
_cell_angle_gamma                62.0560(10)
_cell_volume                     1826.17(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6563
_cell_measurement_theta_min      2.3427
_cell_measurement_theta_max      28.3045

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1481
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  '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            13590
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         28.32
_reflns_number_total             9071
_reflns_number_gt                7774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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)+(0.0311P)²+2.1908P] 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         8998
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 -0.77994(3) 0.55118(3) 0.56275(2) 0.01432(6) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 1.0000 0.02216(14) Uani 1 2 d S . .
N1 N 0.1797(3) -0.0525(3) 0.9954(2) 0.0255(7) Uani 1 1 d . . .
O1 O -0.0173(2) 0.0308(2) 0.82332(18) 0.0210(5) Uani 1 1 d . . .
C1 C 0.5838(3) -0.5493(3) 1.2433(3) 0.0213(7) Uani 1 1 d . . .
H1A H 0.5567 -0.5158 1.2956 0.032 Uiso 1 1 calc R . .
Cr1 Cr -1.0000 0.5000 0.5000 0.00990(13) Uani 1 2 d S . .
O1W O -0.0355(3) 0.1790(3) 0.9748(2) 0.0345(7) Uani 1 1 d . . .
H1WA H -0.0504 0.2365 0.9999 0.041 Uiso 1 1 d R . .
H1WB H -0.0489 0.2125 0.9117 0.041 Uiso 1 1 d R . .
Mo2 Mo 0.00426(3) -0.06094(3) 0.75064(2) 0.01341(6) Uani 1 1 d . . .
N2 N 0.6347(3) -0.1723(4) 0.9346(3) 0.0339(8) Uani 1 1 d . . .
H2B H 0.5963 -0.1447 0.8768 0.041 Uiso 1 1 calc R . .
O2 O -0.6218(2) 0.4733(2) 0.5558(2) 0.0227(5) Uani 1 1 d . . .
C2 C -0.3969(4) 0.3090(4) 0.1677(3) 0.0238(8) Uani 1 1 d . . .
H2A H -0.4067 0.2403 0.1685 0.029 Uiso 1 1 calc R . .
Cu2 Cu -0.49256(4) 0.23982(4) 0.57792(3) 0.02322(10) Uani 1 1 d . . .
O2W O -0.5869(3) 0.2059(3) 0.6940(2) 0.0349(7) Uani 1 1 d . . .
H2WA H -0.6599 0.2263 0.6737 0.042 Uiso 1 1 d R . .
H2WB H -0.5896 0.2090 0.7534 0.042 Uiso 1 1 d R . .
Cr2 Cr 0.0000 0.0000 0.5000 0.01065(14) Uani 1 2 d S . .
Mo3 Mo -0.20849(3) -0.07506(3) 0.62782(2) 0.01364(6) Uani 1 1 d . . .
N3 N 0.7995(3) -0.4389(4) 1.0168(2) 0.0318(8) Uani 1 1 d . . .
H3B H 0.8284 -0.4643 1.0777 0.038 Uiso 1 1 calc R . .
O3 O -0.6678(2) 0.5031(2) 0.3257(2) 0.0243(6) Uani 1 1 d . . .
C3 C -0.3456(4) 0.3601(4) 0.0867(3) 0.0272(8) Uani 1 1 d . . .
H3A H -0.3247 0.3286 0.0331 0.041 Uiso 1 1 calc R . .
Cu3 Cu -0.51559(4) 0.28644(4) 0.36092(3) 0.01757(9) Uani 1 1 d . . .
O3W O -0.3693(3) 0.2395(3) 0.6681(2) 0.0322(7) Uani 1 1 d . . .
H3WA H -0.3077 0.1665 0.6904 0.039 Uiso 1 1 d R . .
H3WB H -0.3386 0.2770 0.6173 0.039 Uiso 1 1 d R . .
Mo4 Mo -0.82668(3) 0.58101(3) 0.32608(2) 0.01456(6) Uani 1 1 d . . .
O4 O -0.3660(2) 0.0232(2) 0.61029(19) 0.0234(5) Uani 1 1 d . . .
N4 N -0.4334(3) 0.3536(3) 0.2449(2) 0.0183(6) Uani 1 1 d . . .
C4 C 0.2290(4) -0.0038(4) 0.9158(3) 0.0282(9) Uani 1 1 d . . .
H4A H 0.1773 0.0560 0.8593 0.034 Uiso 1 1 calc R . .
O4W O -0.6190(2) 0.2784(2) 0.2646(2) 0.0258(6) Uani 1 1 d . . .
H4WA H -0.6803 0.2626 0.2760 0.031 Uiso 1 1 d R . .
H4WB H -0.6412 0.3447 0.2146 0.031 Uiso 1 1 d R . .
Mo5 Mo -0.20814(3) -0.02336(3) 0.38254(2) 0.01319(6) Uani 1 1 d . . .
O5 O -0.4093(2) 0.2794(2) 0.46109(18) 0.0207(5) Uani 1 1 d . . .
H55 H -0.3891 0.3378 0.4494 0.025 Uiso 1 1 d R . .
C5 C 0.3565(4) -0.0411(4) 0.9162(3) 0.0308(9) Uani 1 1 d . . .
H5A H 0.3900 -0.0083 0.8598 0.037 Uiso 1 1 calc R . .
Mo6 Mo -0.95244(3) 0.46644(3) 0.73762(2) 0.01635(7) Uani 1 1 d . . .
O6 O -0.6040(2) 0.2437(2) 0.48135(19) 0.0215(5) Uani 1 1 d . . .
H34 H -0.6734 0.3229 0.4421 0.026 Uiso 1 1 d R . .
C6 C 0.4324(4) -0.1274(4) 1.0016(3) 0.0256(8) Uani 1 1 d . . .
O7 O 0.0015(2) -0.0863(2) 0.40417(16) 0.0126(4) Uani 1 1 d . . .
C7 C 0.3801(4) -0.1755(4) 1.0824(3) 0.0316(9) Uani 1 1 d . . .
H7A H 0.4294 -0.2327 1.1408 0.038 Uiso 1 1 calc R . .
C8 C 0.2551(4) -0.1393(4) 1.0772(3) 0.0317(9) Uani 1 1 d . . .
H8A H 0.2215 -0.1756 1.1314 0.038 Uiso 1 1 calc R . .
O8 O -0.8346(2) 0.6623(2) 0.42607(18) 0.0180(5) Uani 1 1 d . . .
O9 O -0.1771(2) -0.1420(2) 0.51705(17) 0.0161(5) Uani 1 1 d . . .
C9 C 0.5696(4) -0.1689(4) 1.0150(3) 0.0280(8) Uani 1 1 d . . .
O10 O -0.1819(2) 0.0652(2) 0.48960(16) 0.0131(4) Uani 1 1 d . . .
C10 C 0.7696(4) -0.2219(4) 0.9418(3) 0.0322(9) Uani 1 1 d . . .
H10A H 0.7946 -0.2171 1.0030 0.039 Uiso 1 1 calc R . .
H10B H 0.7927 -0.1699 0.8860 0.039 Uiso 1 1 calc R . .
O11 O -0.1702(2) 0.0080(2) 0.70539(17) 0.0164(5) Uani 1 1 d . . .
C11 C 0.8383(4) -0.3557(4) 0.9415(3) 0.0323(9) Uani 1 1 d . . .
H11A H 0.8246 -0.3582 0.8759 0.039 Uiso 1 1 calc R . .
H11B H 0.9269 -0.3865 0.9536 0.039 Uiso 1 1 calc R . .
C12 C 0.7225(4) -0.4778(4) 0.9974(3) 0.0282(9) Uani 1 1 d . . .
O12 O -0.8039(2) 0.6654(2) 0.6129(2) 0.0235(6) Uani 1 1 d . . .
O13 O -0.1914(2) -0.2091(2) 0.71663(18) 0.0240(6) Uani 1 1 d . . .
C13 C 0.6743(3) -0.5415(4) 1.0866(3) 0.0233(8) Uani 1 1 d . . .
O14 O 0.0315(2) -0.2017(2) 0.83629(18) 0.0218(5) Uani 1 1 d . . .
C14 C 0.6399(4) -0.4967(4) 1.1678(3) 0.0244(8) Uani 1 1 d . . .
H14A H 0.6544 -0.4323 1.1711 0.029 Uiso 1 1 calc R . .
O15 O -0.3662(2) 0.0670(2) 0.37517(19) 0.0207(5) Uani 1 1 d . . .
O16 O -0.8772(3) 0.7105(2) 0.2232(2) 0.0301(6) Uani 1 1 d . . .
O17 O -0.8715(2) 0.4776(2) 0.28198(17) 0.0161(5) Uani 1 1 d . . .
O18 O -0.8212(2) 0.4473(2) 0.48051(16) 0.0116(4) Uani 1 1 d . . .
O19 O -0.7920(2) 0.4258(2) 0.67652(17) 0.0167(5) Uani 1 1 d . . .
O20 O -0.9871(2) 0.6020(2) 0.57394(17) 0.0132(4) Uani 1 1 d . . .
O21 O -0.9759(2) 0.3748(2) 0.63132(16) 0.0129(4) Uani 1 1 d . . .
O22 O -0.1828(2) -0.1291(2) 0.32187(19) 0.0229(5) Uani 1 1 d . . .
O23 O -0.9518(2) 0.5705(3) 0.7882(2) 0.0298(6) Uani 1 1 d . . .
O24 O 0.6852(3) -0.4605(3) 0.9128(2) 0.0438(8) Uani 1 1 d . . .
O25 O -0.9104(3) 0.3313(3) 0.8350(2) 0.0330(7) Uani 1 1 d . . .
O26 O 0.1705(2) -0.0976(2) 0.71513(17) 0.0168(5) Uani 1 1 d . . .
O27 O -0.0035(2) -0.1292(2) 0.62182(16) 0.0135(4) Uani 1 1 d . . .
O43 O 0.6148(3) -0.1985(3) 1.0996(2) 0.0399(8) 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 O12 1.708(2) . ?
Mo1 O2 1.716(2) . ?
Mo1 O19 1.920(2) . ?
Mo1 O8 1.942(2) . ?
Mo1 O18 2.247(2) . ?
Mo1 O20 2.298(2) . ?
Cu1 N1 1.969(3) . ?
Cu1 N1 1.969(3) 2_557 ?
Cu1 O1W 2.016(3) 2_557 ?
Cu1 O1W 2.016(3) . ?
Cu1 O1 2.415(2) 2_557 ?
Cu1 O1 2.415(2) . ?
N1 C4 1.340(5) . ?
N1 C8 1.349(5) . ?
O1 Mo2 1.707(2) . ?
C1 N4 1.336(5) 1_646 ?
C1 C14 1.378(5) . ?
Cr1 O21 1.958(2) . ?
Cr1 O21 1.958(2) 2_366 ?
Cr1 O20 1.969(2) . ?
Cr1 O20 1.969(2) 2_366 ?
Cr1 O18 1.979(2) . ?
Cr1 O18 1.979(2) 2_366 ?
Mo2 O14 1.703(2) . ?
Mo2 O26 1.913(2) . ?
Mo2 O11 1.957(2) . ?
Mo2 O27 2.279(2) . ?
Mo2 O7 2.363(2) 2_556 ?
N2 C9 1.329(5) . ?
N2 C10 1.459(5) . ?
C2 N4 1.335(5) . ?
C2 C3 1.380(5) . ?
Cu2 O5 1.915(3) . ?
Cu2 O2W 1.971(3) . ?
Cu2 O6 1.981(3) . ?
Cu2 O3W 2.051(3) . ?
Cu2 O4 2.344(3) . ?
Cu2 Cu3 2.9467(6) . ?
Cr2 O10 1.970(2) 2_556 ?
Cr2 O10 1.970(2) . ?
Cr2 O27 1.977(2) . ?
Cr2 O27 1.977(2) 2_556 ?
Cr2 O7 1.991(2) 2_556 ?
Cr2 O7 1.991(2) . ?
Mo3 O13 1.692(2) . ?
Mo3 O4 1.715(2) . ?
Mo3 O9 1.941(2) . ?
Mo3 O11 1.955(2) . ?
Mo3 O27 2.261(2) . ?
Mo3 O10 2.303(2) . ?
N3 C12 1.329(5) . ?
N3 C11 1.461(5) . ?
O3 Mo4 1.713(2) . ?
O3 Cu3 2.399(3) . ?
C3 C13 1.378(6) 1_464 ?
Cu3 O5 1.955(2) . ?
Cu3 O4W 1.991(3) . ?
Cu3 O6 1.998(3) . ?
Cu3 N4 2.011(3) . ?
Mo4 O16 1.696(3) . ?
Mo4 O17 1.914(2) . ?
Mo4 O8 1.973(2) . ?
Mo4 O21 2.272(2) 2_366 ?
Mo4 O18 2.282(2) . ?
N4 C1 1.337(5) 1_464 ?
C4 C5 1.396(6) . ?
Mo5 O15 1.710(2) . ?
Mo5 O22 1.713(2) . ?
Mo5 O26 1.916(2) 2_556 ?
Mo5 O9 1.947(2) . ?
Mo5 O10 2.273(2) . ?
Mo5 O7 2.307(2) . ?
C5 C6 1.384(5) . ?
Mo6 O23 1.694(3) . ?
Mo6 O25 1.700(3) . ?
Mo6 O17 1.933(2) 2_366 ?
Mo6 O19 1.970(2) . ?
Mo6 O21 2.280(2) . ?
Mo6 O20 2.333(2) . ?
C6 C7 1.371(6) . ?
C6 C9 1.508(5) . ?
O7 Mo2 2.363(2) 2_556 ?
C7 C8 1.371(5) . ?
C9 O43 1.229(5) . ?
C10 C11 1.503(6) . ?
C12 O24 1.233(5) . ?
C12 C13 1.502(5) . ?
C13 C3 1.378(6) 1_646 ?
C13 C14 1.388(5) . ?
O17 Mo6 1.933(2) 2_366 ?
O21 Mo4 2.272(2) 2_366 ?
O26 Mo5 1.916(2) 2_556 ?

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
O12 Mo1 O2 105.22(12) . . ?
O12 Mo1 O19 101.80(12) . . ?
O2 Mo1 O19 97.43(11) . . ?
O12 Mo1 O8 95.95(11) . . ?
O2 Mo1 O8 101.35(12) . . ?
O19 Mo1 O8 149.72(10) . . ?
O12 Mo1 O18 159.39(10) . . ?
O2 Mo1 O18 94.33(10) . . ?
O19 Mo1 O18 81.68(9) . . ?
O8 Mo1 O18 73.46(9) . . ?
O12 Mo1 O20 89.40(10) . . ?
O2 Mo1 O20 163.85(10) . . ?
O19 Mo1 O20 72.40(9) . . ?
O8 Mo1 O20 83.55(9) . . ?
O18 Mo1 O20 72.13(8) . . ?
N1 Cu1 N1 180.0 . 2_557 ?
N1 Cu1 O1W 89.88(13) . 2_557 ?
N1 Cu1 O1W 90.12(13) 2_557 2_557 ?
N1 Cu1 O1W 90.12(13) . . ?
N1 Cu1 O1W 89.88(13) 2_557 . ?
O1W Cu1 O1W 179.998(1) 2_557 . ?
N1 Cu1 O1 89.51(11) . 2_557 ?
N1 Cu1 O1 90.49(11) 2_557 2_557 ?
O1W Cu1 O1 92.26(10) 2_557 2_557 ?
O1W Cu1 O1 87.74(10) . 2_557 ?
N1 Cu1 O1 90.49(11) . . ?
N1 Cu1 O1 89.51(11) 2_557 . ?
O1W Cu1 O1 87.74(10) 2_557 . ?
O1W Cu1 O1 92.26(10) . . ?
O1 Cu1 O1 180.00(14) 2_557 . ?
C4 N1 C8 119.1(3) . . ?
C4 N1 Cu1 122.9(3) . . ?
C8 N1 Cu1 118.0(3) . . ?
Mo2 O1 Cu1 136.38(13) . . ?
N4 C1 C14 123.0(3) 1_646 . ?
O21 Cr1 O21 180.0 . 2_366 ?
O21 Cr1 O20 85.82(9) . . ?
O21 Cr1 O20 94.18(9) 2_366 . ?
O21 Cr1 O20 94.18(9) . 2_366 ?
O21 Cr1 O20 85.82(9) 2_366 2_366 ?
O20 Cr1 O20 180.0 . 2_366 ?
O21 Cr1 O18 96.47(9) . . ?
O21 Cr1 O18 83.53(9) 2_366 . ?
O20 Cr1 O18 85.34(9) . . ?
O20 Cr1 O18 94.66(9) 2_366 . ?
O21 Cr1 O18 83.53(9) . 2_366 ?
O21 Cr1 O18 96.47(9) 2_366 2_366 ?
O20 Cr1 O18 94.66(9) . 2_366 ?
O20 Cr1 O18 85.34(9) 2_366 2_366 ?
O18 Cr1 O18 179.999(2) . 2_366 ?
O14 Mo2 O1 103.02(12) . . ?
O14 Mo2 O26 100.02(11) . . ?
O1 Mo2 O26 100.15(11) . . ?
O14 Mo2 O11 101.55(11) . . ?
O1 Mo2 O11 98.16(11) . . ?
O26 Mo2 O11 147.63(10) . . ?
O14 Mo2 O27 91.56(10) . . ?
O1 Mo2 O27 163.56(10) . . ?
O26 Mo2 O27 84.48(9) . . ?
O11 Mo2 O27 71.13(9) . . ?
O14 Mo2 O7 159.27(10) . 2_556 ?
O1 Mo2 O7 96.85(10) . 2_556 ?
O26 Mo2 O7 70.34(9) . 2_556 ?
O11 Mo2 O7 81.18(9) . 2_556 ?
O27 Mo2 O7 69.68(8) . 2_556 ?
C9 N2 C10 121.7(3) . . ?
N4 C2 C3 123.1(4) . . ?
O5 Cu2 O2W 176.90(11) . . ?
O5 Cu2 O6 83.38(10) . . ?
O2W Cu2 O6 94.40(11) . . ?
O5 Cu2 O3W 91.90(11) . . ?
O2W Cu2 O3W 90.31(12) . . ?
O6 Cu2 O3W 175.28(11) . . ?
O5 Cu2 O4 92.24(10) . . ?
O2W Cu2 O4 89.97(11) . . ?
O6 Cu2 O4 91.25(10) . . ?
O3W Cu2 O4 89.00(10) . . ?
O5 Cu2 Cu3 40.92(7) . . ?
O2W Cu2 Cu3 136.80(9) . . ?
O6 Cu2 Cu3 42.46(7) . . ?
O3W Cu2 Cu3 132.82(9) . . ?
O4 Cu2 Cu3 92.63(7) . . ?
O10 Cr2 O10 179.999(1) 2_556 . ?
O10 Cr2 O27 95.48(9) 2_556 . ?
O10 Cr2 O27 84.52(9) . . ?
O10 Cr2 O27 84.52(9) 2_556 2_556 ?
O10 Cr2 O27 95.48(9) . 2_556 ?
O27 Cr2 O27 180.0 . 2_556 ?
O10 Cr2 O7 84.86(9) 2_556 2_556 ?
O10 Cr2 O7 95.14(9) . 2_556 ?
O27 Cr2 O7 83.91(9) . 2_556 ?
O27 Cr2 O7 96.09(9) 2_556 2_556 ?
O10 Cr2 O7 95.14(9) 2_556 . ?
O10 Cr2 O7 84.85(9) . . ?
O27 Cr2 O7 96.09(9) . . ?
O27 Cr2 O7 83.92(9) 2_556 . ?
O7 Cr2 O7 180.00(13) 2_556 . ?
O13 Mo3 O4 105.17(13) . . ?
O13 Mo3 O9 95.35(11) . . ?
O4 Mo3 O9 102.53(11) . . ?
O13 Mo3 O11 102.04(11) . . ?
O4 Mo3 O11 96.30(11) . . ?
O9 Mo3 O11 150.02(10) . . ?
O13 Mo3 O27 96.53(11) . . ?
O4 Mo3 O27 157.06(11) . . ?
O9 Mo3 O27 82.42(9) . . ?
O11 Mo3 O27 71.57(9) . . ?
O13 Mo3 O10 162.91(11) . . ?
O4 Mo3 O10 88.96(10) . . ?
O9 Mo3 O10 71.82(9) . . ?
O11 Mo3 O10 85.55(9) . . ?
O27 Mo3 O10 71.11(8) . . ?
C12 N3 C11 124.4(3) . . ?
Mo4 O3 Cu3 134.56(14) . . ?
C13 C3 C2 119.0(4) 1_464 . ?
O5 Cu3 O4W 175.23(11) . . ?
O5 Cu3 O6 81.92(10) . . ?
O4W Cu3 O6 95.98(11) . . ?
O5 Cu3 N4 93.77(11) . . ?
O4W Cu3 N4 88.88(11) . . ?
O6 Cu3 N4 171.17(11) . . ?
O5 Cu3 O3 97.73(10) . . ?
O4W Cu3 O3 86.48(10) . . ?
O6 Cu3 O3 88.85(9) . . ?
N4 Cu3 O3 84.08(10) . . ?
O5 Cu3 Cu2 39.92(8) . . ?
O4W Cu3 Cu2 137.86(8) . . ?
O6 Cu3 Cu2 42.01(7) . . ?
N4 Cu3 Cu2 133.17(8) . . ?
O3 Cu3 Cu2 94.20(7) . . ?
O16 Mo4 O3 106.42(13) . . ?
O16 Mo4 O17 100.09(12) . . ?
O3 Mo4 O17 100.52(11) . . ?
O16 Mo4 O8 98.19(12) . . ?
O3 Mo4 O8 97.54(11) . . ?
O17 Mo4 O8 149.42(10) . . ?
O16 Mo4 O21 92.39(11) . 2_366 ?
O3 Mo4 O21 161.02(10) . 2_366 ?
O17 Mo4 O21 72.97(9) . 2_366 ?
O8 Mo4 O21 81.98(9) . 2_366 ?
O16 Mo4 O18 160.92(12) . . ?
O3 Mo4 O18 91.38(10) . . ?
O17 Mo4 O18 82.92(9) . . ?
O8 Mo4 O18 72.13(9) . . ?
O21 Mo4 O18 70.32(8) 2_366 . ?
Mo3 O4 Cu2 134.90(14) . . ?
C2 N4 C1 117.5(3) . 1_464 ?
C2 N4 Cu3 124.1(3) . . ?
C1 N4 Cu3 118.3(2) 1_464 . ?
N1 C4 C5 121.3(4) . . ?
O15 Mo5 O22 105.77(12) . . ?
O15 Mo5 O26 97.86(11) . 2_556 ?
O22 Mo5 O26 102.31(12) . 2_556 ?
O15 Mo5 O9 101.55(11) . . ?
O22 Mo5 O9 95.68(11) . . ?
O26 Mo5 O9 148.78(10) 2_556 . ?
O15 Mo5 O10 90.95(10) . . ?
O22 Mo5 O10 161.32(10) . . ?
O26 Mo5 O10 83.13(9) 2_556 . ?
O9 Mo5 O10 72.39(9) . . ?
O15 Mo5 O7 160.09(10) . . ?
O22 Mo5 O7 93.17(10) . . ?
O26 Mo5 O7 71.58(9) 2_556 . ?
O9 Mo5 O7 82.23(9) . . ?
O10 Mo5 O7 71.39(8) . . ?
Cu2 O5 Cu3 99.16(11) . . ?
C6 C5 C4 119.0(4) . . ?
O23 Mo6 O25 104.92(14) . . ?
O23 Mo6 O17 102.19(11) . 2_366 ?
O25 Mo6 O17 100.68(12) . 2_366 ?
O23 Mo6 O19 97.51(12) . . ?
O25 Mo6 O19 99.60(12) . . ?
O17 Mo6 O19 146.88(9) 2_366 . ?
O23 Mo6 O21 164.05(11) . . ?
O25 Mo6 O21 90.92(12) . . ?
O17 Mo6 O21 72.46(9) 2_366 . ?
O19 Mo6 O21 81.32(9) . . ?
O23 Mo6 O20 93.68(12) . . ?
O25 Mo6 O20 160.20(12) . . ?
O17 Mo6 O20 81.54(9) 2_366 . ?
O19 Mo6 O20 70.79(9) . . ?
O21 Mo6 O20 70.83(8) . . ?
Cu2 O6 Cu3 95.53(11) . . ?
C7 C6 C5 118.8(4) . . ?
C7 C6 C9 116.5(3) . . ?
C5 C6 C9 124.6(4) . . ?
Cr2 O7 Mo5 100.95(9) . . ?
Cr2 O7 Mo2 101.43(9) . 2_556 ?
Mo5 O7 Mo2 91.84(7) . 2_556 ?
C8 C7 C6 120.0(4) . . ?
N1 C8 C7 121.7(4) . . ?
Mo1 O8 Mo4 115.75(11) . . ?
Mo3 O9 Mo5 117.19(11) . . ?
O43 C9 N2 123.9(4) . . ?
O43 C9 C6 118.1(4) . . ?
N2 C9 C6 117.9(4) . . ?
Cr2 O10 Mo5 102.80(9) . . ?
Cr2 O10 Mo3 101.55(9) . . ?
Mo5 O10 Mo3 92.98(8) . . ?
N2 C10 C11 112.5(3) . . ?
Mo3 O11 Mo2 117.53(11) . . ?
N3 C11 C10 113.0(4) . . ?
O24 C12 N3 124.7(4) . . ?
O24 C12 C13 119.1(4) . . ?
N3 C12 C13 116.1(3) . . ?
C3 C13 C14 118.3(4) 1_646 . ?
C3 C13 C12 120.8(3) 1_646 . ?
C14 C13 C12 120.7(4) . . ?
C1 C14 C13 118.9(4) . . ?
Mo4 O17 Mo6 116.55(11) . 2_366 ?
Cr1 O18 Mo1 101.99(9) . . ?
Cr1 O18 Mo4 102.54(9) . . ?
Mo1 O18 Mo4 94.11(8) . . ?
Mo1 O19 Mo6 118.80(11) . . ?
Cr1 O20 Mo1 100.53(9) . . ?
Cr1 O20 Mo6 100.57(9) . . ?
Mo1 O20 Mo6 92.59(8) . . ?
Cr1 O21 Mo4 103.59(9) . 2_366 ?
Cr1 O21 Mo6 102.76(9) . . ?
Mo4 O21 Mo6 91.90(8) 2_366 . ?
Mo2 O26 Mo5 122.36(12) . 2_556 ?
Cr2 O27 Mo3 102.81(9) . . ?
Cr2 O27 Mo2 104.87(10) . . ?
Mo3 O27 Mo2 94.91(8) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.130
