# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1026253'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-01-20 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 H25 Cr Cu Mo6 N4 O27'
_chemical_formula_weight         1372.56

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'
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                   6.8870(17)
_cell_length_b                   10.112(3)
_cell_length_c                   22.292(6)
_cell_angle_alpha                92.269(5)
_cell_angle_beta                 94.582(4)
_cell_angle_gamma                90.228(4)
_cell_volume                     1546.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      2.7797
_cell_measurement_theta_max      25.5785

_exptl_crystal_description       STICK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.706
_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            8080
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.7797
_diffrn_reflns_theta_max         25.5785
_reflns_number_total             5809
_reflns_number_gt                4176
_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)+(0.1190P)²+61.2973P] 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         5676
_refine_ls_number_parameters     478
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2422
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.21240(19) 0.26864(13) 0.33239(6) 0.0160(3) Uani 1 1 d . . .
Cu1 Cu 0.8118(3) 0.9930(2) 0.17580(9) 0.0199(5) Uani 1 1 d . . .
Cr1 Cr 0.2840(6) 0.5275(4) 0.25384(19) 0.0571(11) Uani 1 1 d U . .
N1 N 0.7687(19) 0.9970(13) 0.0862(6) 0.018(3) Uani 1 1 d . . .
O20 O 0.4356(15) 0.4004(10) 0.2968(5) 0.016(2) Uani 1 1 d . . .
O1W O 0.9840(17) 1.1394(11) 0.1765(5) 0.026(3) Uani 1 1 d . . .
C1 C 0.729(2) 1.1017(16) 0.0556(7) 0.019(3) Uani 1 1 d U . .
H1A H 0.7112 1.1829 0.0754 0.023 Uiso 1 1 calc R . .
Mo2 Mo 0.3760(2) 0.79350(14) 0.18359(6) 0.0173(3) Uani 1 1 d . . .
O18 O 0.0648(15) 0.4313(11) 0.2730(5) 0.018(2) Uani 1 1 d U . .
C2 C 0.713(2) 1.0911(17) -0.0085(7) 0.024(4) Uani 1 1 d . . .
H2B H 0.6802 1.1647 -0.0308 0.028 Uiso 1 1 calc R . .
N2 N 0.814(2) 0.6268(15) 0.0007(7) 0.031(4) Uani 1 1 d . . .
H2A H 0.7495 0.6352 0.0321 0.037 Uiso 1 1 calc R . .
Mo3 Mo 0.08204(19) 0.81259(13) 0.29232(6) 0.0169(3) Uani 1 1 d . . .
O3 O 0.1466(15) 0.6608(10) 0.2131(5) 0.018(2) Uani 1 1 d . . .
N3 N 0.787(3) 1.075(2) 0.4922(9) 0.050(5) Uani 1 1 d . . .
H3A H 0.8232 1.1240 0.5235 0.060 Uiso 1 1 calc R . .
C3 C 0.745(3) 0.9715(18) -0.0371(8) 0.026(4) Uani 1 1 d . . .
H3B H 0.7392 0.9642 -0.0789 0.031 Uiso 1 1 calc R . .
Mo4 Mo 0.51322(19) 0.24850(13) 0.22401(6) 0.0161(3) Uani 1 1 d . . .
O4 O 0.3277(15) 0.4232(10) 0.1841(5) 0.016(2) Uani 1 1 d U . .
C4 C 0.796(2) 0.8786(16) 0.0591(7) 0.017(3) Uani 1 1 d . . .
H4B H 0.8208 0.8055 0.0825 0.020 Uiso 1 1 calc R . .
N4 N 0.548(2) 0.6828(15) 0.5014(6) 0.033(4) Uani 1 1 d . . .
H4A H 0.5919 0.7243 0.5340 0.039 Uiso 1 1 calc R . .
C5 C 0.787(3) 0.8630(17) -0.0036(7) 0.025(4) Uani 1 1 d . . .
Mo5 Mo 0.59943(19) 0.51423(14) 0.14877(6) 0.0167(3) Uani 1 1 d . . .
O5 O 0.2423(14) 0.6351(11) 0.3233(4) 0.015(2) Uani 1 1 d . . .
O6 O 0.5129(15) 0.6239(10) 0.2356(5) 0.015(2) Uani 1 1 d . . .
C6 C 0.831(2) 0.7317(17) -0.0311(7) 0.022(4) Uani 1 1 d . . .
O7 O 0.1693(17) 0.4146(11) 0.3848(5) 0.021(2) Uani 1 1 d . . .
C7 C 0.892(3) 0.5008(18) -0.0124(9) 0.033(4) Uani 1 1 d . . .
H7A H 0.8826 0.4828 -0.0557 0.040 Uiso 1 1 calc R . .
H7B H 0.8199 0.4328 0.0059 0.040 Uiso 1 1 calc R . .
O8 O -0.1111(15) 0.6803(11) 0.3050(5) 0.019(2) Uani 1 1 d . . .
C9 C 0.792(3) 1.1247(18) 0.4350(9) 0.031(4) Uani 1 1 d . . .
H9A H 0.8376 1.2098 0.4297 0.037 Uiso 1 1 calc R . .
O9 O 0.3292(15) 0.8555(11) 0.2628(4) 0.018(2) Uani 1 1 d . . .
C10 C 0.725(2) 0.9505(17) 0.4986(8) 0.023(4) Uani 1 1 d . . .
H10A H 0.7258 0.9171 0.5369 0.028 Uiso 1 1 calc R . .
O10 O 0.4195(14) 0.6511(11) 0.1275(5) 0.017(2) Uani 1 1 d . . .
O11 O 0.6919(15) 0.3869(10) 0.2058(5) 0.018(2) Uani 1 1 d . . .
Mo11 Mo -0.01983(19) 0.54659(14) 0.36174(6) 0.0165(3) Uani 1 1 d . . .
C11 C 0.659(2) 0.8702(17) 0.4482(8) 0.024(4) Uani 1 1 d . . .
C12 C 0.672(3) 0.924(2) 0.3928(8) 0.031(4) Uani 1 1 d . . .
H12A H 0.6395 0.8719 0.3580 0.038 Uiso 1 1 calc R . .
O12 O 0.2702(16) 0.1985(11) 0.2532(5) 0.019(2) Uani 1 1 d . . .
O13 O 0.3799(17) 0.1905(12) 0.3789(5) 0.025(3) Uani 1 1 d . . .
C13 C 0.729(2) 1.0463(16) 0.3884(7) 0.021(4) Uani 1 1 d . . .
H13A H 0.7253 1.0805 0.3502 0.026 Uiso 1 1 calc R . .
O14 O 0.0026(18) 0.1843(13) 0.3352(6) 0.032(3) Uani 1 1 d . . .
C14 C 0.582(3) 0.7341(19) 0.4489(9) 0.030(4) Uani 1 1 d . . .
O15 O -0.2308(15) 0.4546(12) 0.3601(5) 0.021(2) Uani 1 1 d U . .
C15 C 0.439(3) 0.5592(19) 0.5061(9) 0.032(4) Uani 1 1 d . . .
H15A H 0.3249 0.5579 0.4775 0.038 Uiso 1 1 calc R . .
H15B H 0.3944 0.5554 0.5462 0.038 Uiso 1 1 calc R . .
O16 O -0.0036(17) 0.6407(11) 0.4268(5) 0.024(3) Uani 1 1 d . . .
O17 O 0.1115(18) 0.8889(12) 0.3612(5) 0.027(3) Uani 1 1 d . . .
O2 O -0.0652(16) 0.9158(11) 0.2481(5) 0.023(3) Uani 1 1 d . . .
O19 O 0.1975(19) 0.8758(12) 0.1433(5) 0.030(3) Uani 1 1 d . . .
O1 O 0.5913(18) 0.8801(12) 0.1783(5) 0.028(3) Uani 1 1 d . . .
O21 O 0.8108(17) 0.6012(12) 0.1436(5) 0.025(3) Uani 1 1 d . . .
O22 O 0.5724(19) 0.4201(13) 0.0847(5) 0.032(3) Uani 1 1 d . . .
O23 O 0.488(2) 0.1632(12) 0.1564(6) 0.034(3) Uani 1 1 d . . .
O24 O 0.6627(17) 0.1525(13) 0.2677(7) 0.039(4) Uani 1 1 d . . .
O25 O 0.8885(18) 0.7235(12) -0.0826(5) 0.027(3) Uani 1 1 d . . .
O26 O 0.5279(18) 0.6771(13) 0.4000(6) 0.031(3) 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 O14 1.682(12) . ?
Mo1 O13 1.706(11) . ?
Mo1 O7 1.885(11) . ?
Mo1 O12 1.948(11) . ?
Mo1 O20 2.243(10) . ?
Mo1 O18 2.337(11) . ?
Cu1 O1W 1.892(11) . ?
Cu1 O1 1.902(12) . ?
Cu1 O2 1.952(11) 1_655 ?
Cu1 N1 1.998(13) . ?
Cr1 O3 1.873(11) . ?
Cr1 O18 1.879(11) . ?
Cr1 O4 1.889(11) . ?
Cr1 O20 1.899(11) . ?
Cr1 O5 1.898(11) . ?
Cr1 O6 1.930(11) . ?
N1 C1 1.30(2) . ?
N1 C4 1.34(2) . ?
O20 Mo4 2.286(11) . ?
C1 C2 1.42(2) . ?
Mo2 O19 1.703(12) . ?
Mo2 O1 1.734(12) . ?
Mo2 O9 1.903(10) . ?
Mo2 O10 1.910(11) . ?
Mo2 O3 2.224(10) . ?
Mo2 O6 2.274(10) . ?
O18 Mo11 2.370(11) . ?
C2 C3 1.37(2) . ?
N2 C6 1.31(2) . ?
N2 C7 1.42(2) . ?
Mo3 O17 1.689(11) . ?
Mo3 O2 1.738(10) . ?
Mo3 O9 1.927(11) . ?
Mo3 O8 1.927(11) . ?
Mo3 O5 2.215(11) . ?
Mo3 O3 2.363(11) . ?
N3 C10 1.34(3) . ?
N3 C9 1.39(3) . ?
C3 C5 1.37(2) . ?
Mo4 O24 1.694(12) . ?
Mo4 O23 1.702(12) . ?
Mo4 O12 1.916(11) . ?
Mo4 O11 1.936(10) . ?
Mo4 O4 2.347(10) . ?
O4 Mo5 2.291(10) . ?
C4 C5 1.40(2) . ?
N4 C14 1.33(2) . ?
N4 C15 1.47(2) . ?
C5 C6 1.48(2) . ?
Mo5 O22 1.681(12) . ?
Mo5 O21 1.712(11) . ?
Mo5 O10 1.910(11) . ?
Mo5 O11 1.921(11) . ?
Mo5 O6 2.314(11) . ?
O5 Mo11 2.257(10) . ?
C6 O25 1.24(2) . ?
O7 Mo11 1.924(11) . ?
C7 C7 1.54(4) 2_765 ?
O8 Mo11 1.960(11) . ?
C9 C13 1.32(3) . ?
C10 C11 1.40(2) . ?
Mo11 O16 1.698(11) . ?
Mo11 O15 1.719(11) . ?
C11 C12 1.38(2) . ?
C11 C14 1.48(3) . ?
C12 C13 1.31(3) . ?
C14 O26 1.24(2) . ?
C15 C15 1.50(4) 2_666 ?
O2 Cu1 1.952(11) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Mo1 O13 105.7(6) . . ?
O14 Mo1 O7 100.5(6) . . ?
O13 Mo1 O7 97.3(5) . . ?
O14 Mo1 O12 96.1(5) . . ?
O13 Mo1 O12 102.3(5) . . ?
O7 Mo1 O12 149.8(5) . . ?
O14 Mo1 O20 159.1(5) . . ?
O13 Mo1 O20 93.6(5) . . ?
O7 Mo1 O20 84.6(5) . . ?
O12 Mo1 O20 71.5(4) . . ?
O14 Mo1 O18 93.0(5) . . ?
O13 Mo1 O18 160.5(5) . . ?
O7 Mo1 O18 73.4(4) . . ?
O12 Mo1 O18 80.7(4) . . ?
O20 Mo1 O18 68.8(4) . . ?
O1W Cu1 O1 165.4(6) . . ?
O1W Cu1 O2 95.8(5) . 1_655 ?
O1 Cu1 O2 90.6(5) . 1_655 ?
O1W Cu1 N1 90.2(5) . . ?
O1 Cu1 N1 90.6(5) . . ?
O2 Cu1 N1 150.5(5) 1_655 . ?
O3 Cr1 O18 96.6(5) . . ?
O3 Cr1 O4 95.7(5) . . ?
O18 Cr1 O4 95.5(5) . . ?
O3 Cr1 O20 176.3(5) . . ?
O18 Cr1 O20 86.5(5) . . ?
O4 Cr1 O20 86.0(5) . . ?
O3 Cr1 O5 83.6(5) . . ?
O18 Cr1 O5 85.5(5) . . ?
O4 Cr1 O5 178.9(5) . . ?
O20 Cr1 O5 94.7(5) . . ?
O3 Cr1 O6 84.8(5) . . ?
O18 Cr1 O6 178.6(5) . . ?
O4 Cr1 O6 84.8(5) . . ?
O20 Cr1 O6 92.1(5) . . ?
O5 Cr1 O6 94.2(5) . . ?
C1 N1 C4 121.9(14) . . ?
C1 N1 Cu1 125.6(11) . . ?
C4 N1 Cu1 112.4(10) . . ?
Cr1 O20 Mo1 103.7(5) . . ?
Cr1 O20 Mo4 104.1(5) . . ?
Mo1 O20 Mo4 93.8(4) . . ?
N1 C1 C2 119.5(15) . . ?
O19 Mo2 O1 106.9(6) . . ?
O19 Mo2 O9 99.8(6) . . ?
O1 Mo2 O9 97.2(5) . . ?
O19 Mo2 O10 100.0(5) . . ?
O1 Mo2 O10 98.2(5) . . ?
O9 Mo2 O10 150.2(5) . . ?
O19 Mo2 O3 88.3(5) . . ?
O1 Mo2 O3 163.8(5) . . ?
O9 Mo2 O3 74.2(4) . . ?
O10 Mo2 O3 84.3(4) . . ?
O19 Mo2 O6 156.7(5) . . ?
O1 Mo2 O6 96.0(5) . . ?
O9 Mo2 O6 81.3(4) . . ?
O10 Mo2 O6 71.8(4) . . ?
O3 Mo2 O6 69.5(4) . . ?
Cr1 O18 Mo1 100.9(4) . . ?
Cr1 O18 Mo11 101.8(5) . . ?
Mo1 O18 Mo11 89.3(4) . . ?
C3 C2 C1 119.6(15) . . ?
C6 N2 C7 125.3(16) . . ?
O17 Mo3 O2 105.9(6) . . ?
O17 Mo3 O9 99.6(5) . . ?
O2 Mo3 O9 98.7(5) . . ?
O17 Mo3 O8 101.2(5) . . ?
O2 Mo3 O8 98.1(5) . . ?
O9 Mo3 O8 148.5(5) . . ?
O17 Mo3 O5 92.5(5) . . ?
O2 Mo3 O5 161.0(5) . . ?
O9 Mo3 O5 82.4(4) . . ?
O8 Mo3 O5 73.3(4) . . ?
O17 Mo3 O3 157.4(5) . . ?
O2 Mo3 O3 95.8(5) . . ?
O9 Mo3 O3 70.6(4) . . ?
O8 Mo3 O3 81.4(4) . . ?
O5 Mo3 O3 66.5(4) . . ?
Cr1 O3 Mo2 104.7(5) . . ?
Cr1 O3 Mo3 102.5(5) . . ?
Mo2 O3 Mo3 91.2(4) . . ?
C10 N3 C9 120.2(18) . . ?
C5 C3 C2 119.5(16) . . ?
O24 Mo4 O23 103.8(7) . . ?
O24 Mo4 O12 98.6(5) . . ?
O23 Mo4 O12 98.2(6) . . ?
O24 Mo4 O11 100.9(5) . . ?
O23 Mo4 O11 100.3(5) . . ?
O12 Mo4 O11 149.0(5) . . ?
O24 Mo4 O20 98.3(6) . . ?
O23 Mo4 O20 156.7(5) . . ?
O12 Mo4 O20 71.1(4) . . ?
O11 Mo4 O20 82.4(4) . . ?
O24 Mo4 O4 164.8(6) . . ?
O23 Mo4 O4 90.9(5) . . ?
O12 Mo4 O4 82.8(4) . . ?
O11 Mo4 O4 72.3(4) . . ?
O20 Mo4 O4 67.7(4) . . ?
Cr1 O4 Mo5 104.7(5) . . ?
Cr1 O4 Mo4 102.2(4) . . ?
Mo5 O4 Mo4 90.7(4) . . ?
N1 C4 C5 121.2(15) . . ?
C14 N4 C15 123.4(16) . . ?
C3 C5 C4 118.3(16) . . ?
C3 C5 C6 122.7(16) . . ?
C4 C5 C6 118.9(15) . . ?
O22 Mo5 O21 104.7(6) . . ?
O22 Mo5 O10 99.0(5) . . ?
O21 Mo5 O10 98.3(5) . . ?
O22 Mo5 O11 101.4(5) . . ?
O21 Mo5 O11 99.4(5) . . ?
O10 Mo5 O11 148.6(4) . . ?
O22 Mo5 O4 92.0(5) . . ?
O21 Mo5 O4 163.1(5) . . ?
O10 Mo5 O4 81.8(4) . . ?
O11 Mo5 O4 73.9(4) . . ?
O22 Mo5 O6 158.3(5) . . ?
O21 Mo5 O6 96.0(5) . . ?
O10 Mo5 O6 70.9(4) . . ?
O11 Mo5 O6 81.5(4) . . ?
O4 Mo5 O6 68.0(4) . . ?
Cr1 O5 Mo3 107.3(5) . . ?
Cr1 O5 Mo11 105.4(5) . . ?
Mo3 O5 Mo11 93.5(4) . . ?
Cr1 O6 Mo2 101.0(5) . . ?
Cr1 O6 Mo5 102.5(4) . . ?
Mo2 O6 Mo5 92.6(4) . . ?
O25 C6 N2 121.5(16) . . ?
O25 C6 C5 120.0(15) . . ?
N2 C6 C5 118.5(16) . . ?
Mo1 O7 Mo11 120.5(5) . . ?
N2 C7 C7 108.8(19) . 2_765 ?
Mo3 O8 Mo11 113.9(5) . . ?
C13 C9 N3 117.5(17) . . ?
Mo2 O9 Mo3 117.8(5) . . ?
N3 C10 C11 120.8(16) . . ?
Mo2 O10 Mo5 120.4(5) . . ?
Mo5 O11 Mo4 117.7(5) . . ?
O16 Mo11 O15 107.4(5) . . ?
O16 Mo11 O7 98.5(5) . . ?
O15 Mo11 O7 100.3(5) . . ?
O16 Mo11 O8 99.7(5) . . ?
O15 Mo11 O8 98.3(5) . . ?
O7 Mo11 O8 148.7(5) . . ?
O16 Mo11 O5 96.3(5) . . ?
O15 Mo11 O5 155.7(4) . . ?
O7 Mo11 O5 81.1(4) . . ?
O8 Mo11 O5 71.8(4) . . ?
O16 Mo11 O18 161.7(5) . . ?
O15 Mo11 O18 90.0(4) . . ?
O7 Mo11 O18 72.0(4) . . ?
O8 Mo11 O18 83.1(4) . . ?
O5 Mo11 O18 67.3(4) . . ?
C12 C11 C10 116.4(17) . . ?
C12 C11 C14 117.3(17) . . ?
C10 C11 C14 126.4(16) . . ?
C13 C12 C11 120.9(18) . . ?
Mo4 O12 Mo1 117.7(5) . . ?
C12 C13 C9 124.1(16) . . ?
O26 C14 N4 121.8(18) . . ?
O26 C14 C11 118.1(16) . . ?
N4 C14 C11 119.5(17) . . ?
N4 C15 C15 111(2) . 2_666 ?
Mo3 O2 Cu1 159.1(7) . 1_455 ?
Mo2 O1 Cu1 173.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.58
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.438
_refine_diff_density_min         -4.447
_refine_diff_density_rms         0.382
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1026254'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H45 Cr Cu2 Mo6 N8 O32'
_chemical_formula_weight         1784.46

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   'C 2/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                   21.6870(13)
_cell_length_b                   22.2410(14)
_cell_length_c                   12.6300(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.7550(10)
_cell_angle_gamma                90.00
_cell_volume                     5235.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6883
_cell_measurement_theta_min      2.7312
_cell_measurement_theta_max      28.2163

_exptl_crystal_description       stick
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.780
_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  ?
_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            13224
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.7312
_diffrn_reflns_theta_max         28.2163
_reflns_number_total             6463
_reflns_number_gt                4054
_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)+(0.0257P)²+16.4047P] 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         4608
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 -0.129444(15) -0.043781(13) 0.54477(3) 0.01686(8) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.26191(3) 0.2500 0.01824(13) Uani 1 2 d S . .
O2W O 0.20234(15) 0.05692(16) 0.7963(3) 0.0495(8) Uani 1 1 d . . .
N1 N 0.10177(14) 0.26911(13) 0.2857(3) 0.0204(6) Uani 1 1 d . . .
Cr1 Cr 0.0000 0.0000 0.5000 0.01534(16) Uani 1 2 d S . .
O10 O 0.01735(11) 0.07041(10) 0.6071(2) 0.0168(5) Uani 1 1 d . . .
C1 C 0.12654(19) 0.32548(17) 0.2941(4) 0.0301(9) Uani 1 1 d . . .
H1A H 0.0960 0.3575 0.2814 0.036 Uiso 1 1 calc R . .
Mo2 Mo -0.101936(14) 0.098647(13) 0.53113(3) 0.01588(8) Uani 1 1 d . . .
Cu2 Cu 0.5000 -0.28906(3) 0.7500 0.01982(14) Uani 1 2 d S . .
N2 N 0.25370(16) 0.12599(14) 0.3614(3) 0.0308(7) Uani 1 1 d . . .
H2B H 0.2093 0.1174 0.3327 0.037 Uiso 1 1 calc R . .
C2 C 0.1952(2) 0.33754(17) 0.3208(4) 0.0359(10) Uani 1 1 d . . .
H2A H 0.2105 0.3770 0.3254 0.043 Uiso 1 1 calc R . .
O12 O -0.10221(11) 0.01642(10) 0.4391(2) 0.0180(5) Uani 1 1 d . . .
O1W O 0.03310(14) 0.32384(14) 0.4044(3) 0.0456(8) Uani 1 1 d . . .
Mo3 Mo 0.031602(15) 0.146737(13) 0.49733(3) 0.01640(8) Uani 1 1 d . . .
N3 N 0.42682(15) -0.22695(13) 0.6512(3) 0.0251(7) Uani 1 1 d . . .
O11 O -0.00923(11) -0.05878(10) 0.6081(2) 0.0160(5) Uani 1 1 d . . .
C3 C 0.24078(19) 0.29048(17) 0.3407(4) 0.0316(9) Uani 1 1 d . . .
H3A H 0.2874 0.2979 0.3591 0.038 Uiso 1 1 calc R . .
O4 O -0.06993(12) 0.13798(10) 0.4340(2) 0.0186(5) Uani 1 1 d . . .
C4 C 0.14682(18) 0.22304(15) 0.3056(3) 0.0207(7) Uani 1 1 d . . .
H4A H 0.1303 0.1840 0.3006 0.025 Uiso 1 1 calc R . .
N4 N 0.35907(17) -0.04712(14) 0.4041(3) 0.0326(8) Uani 1 1 d . . .
H4B H 0.3175 -0.0492 0.3971 0.039 Uiso 1 1 calc R . .
O5 O -0.10002(12) 0.03241(10) 0.6346(2) 0.0227(5) Uani 1 1 d . . .
C5 C 0.21702(18) 0.23163(16) 0.3332(3) 0.0233(8) Uani 1 1 d . . .
O6 O -0.21960(12) -0.03434(11) 0.4577(2) 0.0254(6) Uani 1 1 d . . .
C6 C 0.27224(18) 0.18301(17) 0.3656(3) 0.0275(8) Uani 1 1 d . . .
O7 O -0.19109(12) 0.11039(11) 0.4433(2) 0.0271(6) Uani 1 1 d . . .
C7 C 0.3059(2) 0.07708(17) 0.4036(4) 0.0327(9) Uani 1 1 d . . .
H7A H 0.2896 0.0448 0.4350 0.039 Uiso 1 1 calc R . .
H7B H 0.3514 0.0915 0.4710 0.039 Uiso 1 1 calc R . .
C8 C 0.3177(2) 0.05245(18) 0.3040(4) 0.0351(10) Uani 1 1 d . . .
H8A H 0.3311 0.0852 0.2691 0.042 Uiso 1 1 calc R . .
H8B H 0.2729 0.0357 0.2388 0.042 Uiso 1 1 calc R . .
O9 O -0.11508(12) -0.08360(11) 0.6730(2) 0.0231(5) Uani 1 1 d . . .
C9 C 0.3757(2) 0.00385(19) 0.3505(4) 0.0405(10) Uani 1 1 d . . .
H9A H 0.3806 -0.0101 0.2825 0.049 Uiso 1 1 calc R . .
H9B H 0.4212 0.0211 0.4120 0.049 Uiso 1 1 calc R . .
O1 O 0.02609(13) 0.18962(11) 0.3795(2) 0.0245(5) Uani 1 1 d . . .
C10 C 0.4068(2) -0.09047(18) 0.4637(4) 0.0344(9) Uani 1 1 d . . .
O3 O -0.07111(12) 0.15104(10) 0.6512(2) 0.0216(5) Uani 1 1 d . . .
C11 C 0.3869(2) -0.13881(17) 0.5243(4) 0.0310(9) Uani 1 1 d . . .
O2 O 0.05141(13) 0.19622(11) 0.6143(2) 0.0248(6) Uani 1 1 d . . .
C12 C 0.43764(19) -0.18284(17) 0.5904(3) 0.0286(8) Uani 1 1 d . . .
H12A H 0.4811 -0.1816 0.5926 0.034 Uiso 1 1 calc R . .
O13 O 0.12237(12) 0.10764(10) 0.5552(2) 0.0194(5) Uani 1 1 d . . .
C13 C 0.3640(2) -0.22982(19) 0.6466(4) 0.0356(10) Uani 1 1 d . . .
H13A H 0.3559 -0.2611 0.6867 0.043 Uiso 1 1 calc R . .
O14 O 0.33410(14) 0.19823(14) 0.3981(3) 0.0536(9) Uani 1 1 d . . .
C14 C 0.3109(2) -0.1876(2) 0.5840(5) 0.0517(13) Uani 1 1 d . . .
H14A H 0.2679 -0.1899 0.5834 0.062 Uiso 1 1 calc R . .
O15 O 0.46595(16) -0.09113(14) 0.4714(3) 0.0532(9) Uani 1 1 d . . .
C15 C 0.3224(2) -0.1421(2) 0.5229(4) 0.0465(12) Uani 1 1 d . . .
H15A H 0.2870 -0.1134 0.4804 0.056 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
Mo1 O6 1.696(2) . ?
Mo1 O9 1.729(2) . ?
Mo1 O5 1.956(2) . ?
Mo1 O13 1.958(2) 5_556 ?
Mo1 O12 2.175(2) . ?
Mo1 O11 2.327(2) . ?
Cu1 N1 2.020(3) 2 ?
Cu1 N1 2.020(3) . ?
Cu1 O1 2.153(2) 2 ?
Cu1 O1 2.153(2) . ?
Cu1 O1W 2.187(3) . ?
Cu1 O1W 2.187(3) 2 ?
N1 C1 1.347(4) . ?
N1 C4 1.348(4) . ?
Cr1 O11 1.973(2) 5_556 ?
Cr1 O12 1.973(2) . ?
Cr1 O12 1.973(2) 5_556 ?
Cr1 O11 1.973(2) . ?
Cr1 O10 1.976(2) . ?
Cr1 O10 1.976(2) 5_556 ?
O10 Mo3 2.310(2) . ?
O10 Mo2 2.339(2) . ?
C1 C2 1.374(5) . ?
Mo2 O7 1.686(2) . ?
Mo2 O3 1.751(2) . ?
Mo2 O4 1.904(2) . ?
Mo2 O5 1.956(2) . ?
Mo2 O12 2.166(2) . ?
Cu2 O3 1.935(2) 3_545 ?
Cu2 O3 1.935(2) 4_546 ?
Cu2 N3 1.990(3) . ?
Cu2 N3 1.990(3) 2_656 ?
N2 C6 1.323(5) . ?
N2 C7 1.461(5) . ?
C2 C3 1.372(5) . ?
Mo3 O2 1.711(2) . ?
Mo3 O1 1.719(2) . ?
Mo3 O13 1.922(2) . ?
Mo3 O4 1.930(2) . ?
Mo3 O11 2.275(2) 5_556 ?
N3 C13 1.335(5) . ?
N3 C12 1.338(5) . ?
O11 Mo3 2.275(2) 5_556 ?
C3 C5 1.392(5) . ?
C4 C5 1.390(5) . ?
N4 C10 1.330(5) . ?
N4 C9 1.457(5) . ?
C5 C6 1.506(5) . ?
C6 O14 1.233(4) . ?
C7 C8 1.508(5) . ?
C8 C9 1.530(5) . ?
C10 O15 1.236(5) . ?
C10 C11 1.505(5) . ?
O3 Cu2 1.935(2) 3_455 ?
C11 C12 1.389(5) . ?
C11 C15 1.392(6) . ?
O13 Mo1 1.958(2) 5_556 ?
C13 C14 1.379(5) . ?
C14 C15 1.370(6) . ?

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 O9 105.44(11) . . ?
O6 Mo1 O5 101.22(11) . . ?
O9 Mo1 O5 92.92(11) . . ?
O6 Mo1 O13 96.68(11) . 5_556 ?
O9 Mo1 O13 101.33(10) . 5_556 ?
O5 Mo1 O13 153.23(9) . 5_556 ?
O6 Mo1 O12 96.36(10) . . ?
O9 Mo1 O12 156.22(10) . . ?
O5 Mo1 O12 73.30(9) . . ?
O13 Mo1 O12 85.15(9) 5_556 . ?
O6 Mo1 O11 163.35(10) . . ?
O9 Mo1 O11 88.33(9) . . ?
O5 Mo1 O11 87.07(9) . . ?
O13 Mo1 O11 71.00(8) 5_556 . ?
O12 Mo1 O11 72.02(8) . . ?
N1 Cu1 N1 170.91(16) 2 . ?
N1 Cu1 O1 93.27(10) 2 2 ?
N1 Cu1 O1 93.52(10) . 2 ?
N1 Cu1 O1 93.52(10) 2 . ?
N1 Cu1 O1 93.27(10) . . ?
O1 Cu1 O1 83.37(13) 2 . ?
N1 Cu1 O1W 88.40(11) 2 . ?
N1 Cu1 O1W 85.88(11) . . ?
O1 Cu1 O1W 170.65(11) 2 . ?
O1 Cu1 O1W 87.35(10) . . ?
N1 Cu1 O1W 85.88(11) 2 2 ?
N1 Cu1 O1W 88.40(11) . 2 ?
O1 Cu1 O1W 87.35(10) 2 2 ?
O1 Cu1 O1W 170.65(11) . 2 ?
O1W Cu1 O1W 101.95(17) . 2 ?
C1 N1 C4 118.1(3) . . ?
C1 N1 Cu1 115.9(2) . . ?
C4 N1 Cu1 125.9(2) . . ?
O11 Cr1 O12 95.67(9) 5_556 . ?
O11 Cr1 O12 84.33(9) 5_556 5_556 ?
O12 Cr1 O12 180.00(15) . 5_556 ?
O11 Cr1 O11 180.0 5_556 . ?
O12 Cr1 O11 84.33(9) . . ?
O12 Cr1 O11 95.67(9) 5_556 . ?
O11 Cr1 O10 84.12(9) 5_556 . ?
O12 Cr1 O10 84.44(9) . . ?
O12 Cr1 O10 95.56(9) 5_556 . ?
O11 Cr1 O10 95.88(9) . . ?
O11 Cr1 O10 95.88(9) 5_556 5_556 ?
O12 Cr1 O10 95.56(9) . 5_556 ?
O12 Cr1 O10 84.44(9) 5_556 5_556 ?
O11 Cr1 O10 84.12(9) . 5_556 ?
O10 Cr1 O10 180.00(8) . 5_556 ?
Cr1 O10 Mo3 102.05(9) . . ?
Cr1 O10 Mo2 98.54(9) . . ?
Mo3 O10 Mo2 90.91(8) . . ?
N1 C1 C2 122.6(4) . . ?
O7 Mo2 O3 105.56(11) . . ?
O7 Mo2 O4 100.24(11) . . ?
O3 Mo2 O4 98.55(10) . . ?
O7 Mo2 O5 100.48(11) . . ?
O3 Mo2 O5 93.11(10) . . ?
O4 Mo2 O5 152.48(10) . . ?
O7 Mo2 O12 95.16(10) . . ?
O3 Mo2 O12 157.20(10) . . ?
O4 Mo2 O12 86.77(9) . . ?
O5 Mo2 O12 73.51(9) . . ?
O7 Mo2 O10 165.26(10) . . ?
O3 Mo2 O10 88.35(9) . . ?
O4 Mo2 O10 72.32(8) . . ?
O5 Mo2 O10 83.26(9) . . ?
O12 Mo2 O10 72.07(8) . . ?
O3 Cu2 O3 92.95(14) 3_545 4_546 ?
O3 Cu2 N3 87.50(11) 3_545 . ?
O3 Cu2 N3 178.92(11) 4_546 . ?
O3 Cu2 N3 178.92(11) 3_545 2_656 ?
O3 Cu2 N3 87.50(11) 4_546 2_656 ?
N3 Cu2 N3 92.07(17) . 2_656 ?
C6 N2 C7 122.4(3) . . ?
C3 C2 C1 119.0(4) . . ?
Cr1 O12 Mo2 104.64(9) . . ?
Cr1 O12 Mo1 104.48(10) . . ?
Mo2 O12 Mo1 96.73(9) . . ?
O2 Mo3 O1 105.42(11) . . ?
O2 Mo3 O13 101.92(11) . . ?
O1 Mo3 O13 100.63(10) . . ?
O2 Mo3 O4 98.76(10) . . ?
O1 Mo3 O4 97.90(10) . . ?
O13 Mo3 O4 147.31(9) . . ?
O2 Mo3 O11 160.50(10) . 5_556 ?
O1 Mo3 O11 94.05(10) . 5_556 ?
O13 Mo3 O11 72.77(8) . 5_556 ?
O4 Mo3 O11 79.28(8) . 5_556 ?
O2 Mo3 O10 90.35(10) . . ?
O1 Mo3 O10 162.84(10) . . ?
O13 Mo3 O10 82.23(9) . . ?
O4 Mo3 O10 72.56(8) . . ?
O11 Mo3 O10 70.46(8) 5_556 . ?
C13 N3 C12 119.0(3) . . ?
C13 N3 Cu2 117.6(3) . . ?
C12 N3 Cu2 123.5(2) . . ?
Cr1 O11 Mo3 103.36(9) . 5_556 ?
Cr1 O11 Mo1 99.17(9) . . ?
Mo3 O11 Mo1 93.21(8) 5_556 . ?
C2 C3 C5 119.8(3) . . ?
Mo2 O4 Mo3 119.60(11) . . ?
N1 C4 C5 122.6(3) . . ?
C10 N4 C9 121.4(3) . . ?
Mo2 O5 Mo1 112.05(11) . . ?
C4 C5 C3 117.8(3) . . ?
C4 C5 C6 125.9(3) . . ?
C3 C5 C6 116.2(3) . . ?
O14 C6 N2 122.2(3) . . ?
O14 C6 C5 118.2(3) . . ?
N2 C6 C5 119.6(3) . . ?
N2 C7 C8 113.3(3) . . ?
C7 C8 C9 113.1(3) . . ?
N4 C9 C8 112.2(3) . . ?
Mo3 O1 Cu1 161.24(14) . . ?
O15 C10 N4 121.9(4) . . ?
O15 C10 C11 120.5(3) . . ?
N4 C10 C11 117.6(3) . . ?
Mo2 O3 Cu2 147.37(13) . 3_455 ?
C12 C11 C15 116.9(4) . . ?
C12 C11 C10 117.7(3) . . ?
C15 C11 C10 125.4(3) . . ?
N3 C12 C11 123.0(3) . . ?
Mo3 O13 Mo1 119.07(11) . 5_556 ?
N3 C13 C14 121.8(4) . . ?
C15 C14 C13 119.2(4) . . ?
C14 C15 C11 120.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.085


