# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1540180'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_audit_creation_date             2017-09-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cr H5 Mo6 O24, 2.5(C8.8 H8.4 N2.4 O0.8), 0.5(H4 O2)'
_chemical_formula_sum            'C22 H28 Cr Mo6 N6 O27'
_chemical_formula_weight         1436.14
_chemical_melting_point          ?
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'
Cr Cr 0.3209 0.6236 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0210(5)
_cell_length_b                   12.3200(9)
_cell_length_c                   13.2940(10)
_cell_angle_alpha                77.8710(10)
_cell_angle_beta                 77.2590(10)
_cell_angle_gamma                79.4860(10)
_cell_volume                     930.75(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.253
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6844
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         1.596
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4048
_reflns_number_total             4541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+0.1837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1-C6 \\sim O1A-C6A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 N2-C5 \\sim N2A-C5A
 with sigma of 0.02
 N2-C6 \\sim N2A-C6A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N3-C11 \\sim N3A-C8A
 with sigma of 0.02
 N3-C10 \\sim N3A-C9A
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C7-C11 \\sim C7A-C8A
 with sigma of 0.02
 C7-C8 \\sim C7A-C11A
 with sigma of 0.02
 C9-C10 \\sim C10A-C9A
 with sigma of 0.02
 C9-C8 \\sim C10A-C11A
 with sigma of 0.02
 O1-N2 \\sim O1A-N2A
 with sigma of 0.04
 O1-C7 \\sim O1A-C7A
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.04
 C1-N2 \\sim C1A-N2A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.04
 C1-C4 \\sim C1A-C4A
 with sigma of 0.04
 N2-C4 \\sim N2A-C4A
 with sigma of 0.04
 N2-C7 \\sim N2A-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 N3-C7 \\sim N3A-C7A
 with sigma of 0.04
 N3-C9 \\sim N3A-C10A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C6-C11 \\sim C6A-C8A
 with sigma of 0.04
 C6-C8 \\sim C6A-C11A
 with sigma of 0.04
 C7-C9 \\sim C7A-C10A
 with sigma of 0.04
 C11-C10 \\sim C8A-C9A
 with sigma of 0.04
 C11-C8 \\sim C8A-C11A
 with sigma of 0.04
 C10-C8 \\sim C9A-C11A
 with sigma of 0.04
3. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Rigid body (RIGU) restrains
 O1A, N1A, N2A, N3A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, N1, N2, N3, C1, C11, C2, C3, C4, C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H8B(0.5) O1(0.8) N1(0.8) H1(0.8) N2(0.8) H2(0.8) N3(0.8) H3(0.4)
 C1(0.8) H1A(0.8) C11(0.8) H11(0.8) C2(0.8) H2A(0.8) C3(0.8) H3A(0.8) C4(0.8)
 H4(0.8) C5(0.8) C6(0.8) C7(0.8) C8(0.8) H8(0.8) C9(0.8) H9(0.8) C10(0.8)
 H10(0.8) O1A(0.2) N1A(0.2) H1AC(0.15) N2A(0.2) H2AA(0.2) N3A(0.2) H3AA(0.15)
 C1A(0.2) H1AB(0.2) C2A(0.2) H2AB(0.2) C3A(0.2) H3AB(0.2) C4A(0.2) H4A(0.2)
 C5A(0.2) C6A(0.2) C7A(0.2) C8A(0.2) H8A(0.2) C9A(0.2) H9A(0.2) C10A(0.2)
 H10A(0.2) C11A(0.2) H11A(0.2) H1WA(0.5) H1WB(0.5)
6.a Free rotating group:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 O4(H4B), O8(H8B), O9(H9B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C1(H1A), C11(H11), C2(H2A), C3(H3A), C4(H4), C8(H8),
 C9(H9), C10(H10), N1A(H1AC), N2A(H2AA), N3A(H3AA), C1A(H1AB), C2A(H2AB),
 C3A(H3AB), C4A(H4A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56363(4) 0.62751(2) -0.25010(2) 0.01900(6) Uani 1 1 d . . . . .
Mo2 Mo 0.67378(3) 0.60681(2) 0.17291(2) 0.01920(6) Uani 1 1 d . . . . .
Mo3 Mo 0.72828(3) 0.73471(2) -0.07282(2) 0.01853(6) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.5000 0.0000 0.01344(10) Uani 1 2 d S T P . .
O2 O 0.9423(3) 0.63150(15) 0.17784(15) 0.0275(4) Uani 1 1 d . . . . .
O3 O 0.5795(3) 0.73966(14) 0.07263(14) 0.0223(4) Uani 1 1 d . . . . .
O4 O 0.3744(3) 0.53717(13) 0.14046(13) 0.0162(3) Uani 1 1 d . . . . .
H4B H 0.2211 0.5814 0.1518 0.019 Uiso 1 1 calc R . . . .
O5 O 1.0002(3) 0.75780(15) -0.07128(15) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.4945(3) 0.65826(16) 0.27615(15) 0.0287(4) Uani 1 1 d . . . . .
O7 O 0.5911(3) 0.86171(15) -0.12005(16) 0.0295(4) Uani 1 1 d . . . . .
O8 O 0.2266(3) 0.44021(13) -0.01583(13) 0.0175(3) Uani 1 1 d . . . . .
H8B H 0.0762 0.4857 0.0004 0.021 Uiso 0.5 1 calc R . . A -1
O9 O 0.4274(3) 0.65140(13) -0.08103(13) 0.0166(3) Uani 1 1 d . . . . .
H9B H 0.2718 0.6917 -0.0638 0.020 Uiso 1 1 calc R . . . .
O10 O 0.8095(3) 0.66691(15) -0.19857(14) 0.0252(4) Uani 1 1 d . . . . .
O11 O 0.4322(4) 0.75635(15) -0.30044(16) 0.0341(5) Uani 1 1 d . . . . .
O12 O 0.7274(4) 0.57278(17) -0.35432(15) 0.0353(5) Uani 1 1 d . . . . .
O13 O 0.2917(3) 0.55219(14) -0.22687(15) 0.0251(4) Uani 1 1 d . . . . .
O1 O 0.6876(16) 0.9924(7) -0.3988(9) 0.0443(15) Uani 0.8 1 d D U . B 1
N1 N 0.7794(7) 1.1285(5) -0.1573(6) 0.0241(10) Uani 0.8 1 d D U . B 1
H1 H 0.6548 1.1726 -0.1399 0.029 Uiso 0.8 1 calc R . . B 1
N2 N 1.0040(5) 0.9194(2) -0.3283(2) 0.0260(6) Uani 0.8 1 d D U . B 1
H2 H 1.1227 0.8685 -0.3320 0.031 Uiso 0.8 1 calc R . . B 1
N3 N 1.1323(8) 0.6688(4) -0.5164(4) 0.0433(12) Uani 0.8 1 d D U . B 1
H3 H 1.2490 0.6171 -0.5129 0.052 Uiso 0.4 1 calc R . . B 1
C1 C 0.7908(10) 1.0677(5) -0.2326(6) 0.0301(13) Uani 0.8 1 d D U . B 1
H1A H 0.6689 1.0772 -0.2676 0.036 Uiso 0.8 1 calc R . . B 1
C11 C 1.0932(8) 0.7474(4) -0.4558(4) 0.0418(12) Uani 0.8 1 d D U . B 1
H11 H 1.1934 0.7449 -0.4110 0.050 Uiso 0.8 1 calc R . . B 1
C2 C 0.9550(8) 1.1221(5) -0.1091(5) 0.0276(11) Uani 0.8 1 d D U . B 1
H2A H 0.9434 1.1672 -0.0596 0.033 Uiso 0.8 1 calc R . . B 1
C3 C 1.1534(8) 1.0489(4) -0.1326(4) 0.0305(10) Uani 0.8 1 d D U . B 1
H3A H 1.2759 1.0436 -0.0989 0.037 Uiso 0.8 1 calc R . . B 1
C4 C 1.1674(7) 0.9830(4) -0.2075(4) 0.0261(9) Uani 0.8 1 d D U . B 1
H4 H 1.3001 0.9331 -0.2241 0.031 Uiso 0.8 1 calc R . . B 1
C5 C 0.9854(7) 0.9914(3) -0.2573(4) 0.0212(9) Uani 0.8 1 d D U . B 1
C6 C 0.8553(6) 0.9211(3) -0.3919(3) 0.0267(7) Uani 0.8 1 d D U . B 1
C7 C 0.9089(7) 0.8315(4) -0.4583(3) 0.0247(9) Uani 0.8 1 d D U . B 1
C8 C 0.7588(11) 0.8312(5) -0.5235(5) 0.0321(12) Uani 0.8 1 d D U . B 1
H8 H 0.6264 0.8835 -0.5244 0.038 Uiso 0.8 1 calc R . . B 1
C9 C 0.8117(16) 0.7491(9) -0.5888(8) 0.046(2) Uani 0.8 1 d D U . B 1
H9 H 0.7203 0.7498 -0.6370 0.055 Uiso 0.8 1 calc R . . B 1
C10 C 0.9965(12) 0.6698(6) -0.5801(6) 0.0412(15) Uani 0.8 1 d D U . B 1
H10 H 1.0276 0.6142 -0.6209 0.049 Uiso 0.8 1 calc R . . B 1
O1A O 0.698(7) 1.011(3) -0.393(4) 0.041(5) Uani 0.2 1 d D U . C 2
N1A N 0.772(4) 0.758(2) -0.573(2) 0.024(3) Uani 0.2 1 d D U . C 2
H1AC H 0.6512 0.7676 -0.5998 0.029 Uiso 0.15 1 calc R . . C 2
N2A N 0.996(2) 0.8665(9) -0.3813(9) 0.030(2) Uani 0.2 1 d D U . C 2
H2AA H 1.1097 0.8423 -0.3496 0.036 Uiso 0.2 1 calc R . . C 2
N3A N 1.163(3) 1.0314(17) -0.1603(15) 0.035(4) Uani 0.2 1 d D U . C 2
H3AA H 1.2932 1.0136 -0.1405 0.042 Uiso 0.15 1 calc R . . C 2
C1A C 0.798(5) 0.829(2) -0.511(3) 0.035(5) Uani 0.2 1 d D U . C 2
H1AB H 0.6967 0.8956 -0.5068 0.042 Uiso 0.2 1 calc R . . C 2
C2A C 0.943(5) 0.672(3) -0.589(3) 0.034(5) Uani 0.2 1 d D U . C 2
H2AB H 0.9399 0.6292 -0.6389 0.041 Uiso 0.2 1 calc R . . C 2
C3A C 1.117(4) 0.6461(19) -0.536(2) 0.037(4) Uani 0.2 1 d D U . C 2
H3AB H 1.2253 0.5826 -0.5438 0.044 Uiso 0.2 1 calc R . . C 2
C4A C 1.134(3) 0.7135(16) -0.4708(18) 0.037(4) Uani 0.2 1 d D U . C 2
H4A H 1.2584 0.6977 -0.4367 0.044 Uiso 0.2 1 calc R . . C 2
C5A C 0.974(3) 0.8036(14) -0.4538(14) 0.026(3) Uani 0.2 1 d D U . C 2
C6A C 0.861(2) 0.9602(10) -0.3547(10) 0.023(2) Uani 0.2 1 d D U . C 2
C7A C 0.921(3) 1.0092(15) -0.2704(14) 0.021(3) Uani 0.2 1 d D U . C 2
C8A C 1.119(3) 0.9800(16) -0.2332(15) 0.027(3) Uani 0.2 1 d D U . C 2
H8A H 1.2276 0.9232 -0.2582 0.033 Uiso 0.2 1 calc R . . C 2
C9A C 1.009(4) 1.107(2) -0.120(2) 0.028(4) Uani 0.2 1 d D U . C 2
H9A H 1.0304 1.1367 -0.0646 0.033 Uiso 0.2 1 calc R . . C 2
C10A C 0.821(3) 1.142(3) -0.161(3) 0.026(5) Uani 0.2 1 d D U . C 2
H10A H 0.7274 1.2062 -0.1426 0.031 Uiso 0.2 1 calc R . . C 2
C11A C 0.754(4) 1.088(2) -0.229(2) 0.026(4) Uani 0.2 1 d D U . C 2
H11A H 0.6082 1.1042 -0.2460 0.031 Uiso 0.2 1 calc R . . C 2
O1W O 1.5000 0.5000 -0.5000 0.0960(19) Uani 1 2 d S T P . .
H1WA H 1.4348 0.4733 -0.5380 0.144 Uiso 0.5 1 d G . . . .
H1WB H 1.5266 0.4501 -0.4476 0.144 Uiso 0.5 1 d G . . . .


_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 O4 2.2586(16) 2_665 y
Mo1 O9 2.2777(17) . y
Mo1 O10 1.9353(18) . y
Mo1 O11 1.7093(18) . y
Mo1 O12 1.701(2) . y
Mo1 O13 1.9617(18) . y
Mo2 O2 1.7162(17) . y
Mo2 O3 1.9637(17) . y
Mo2 O4 2.2882(15) . y
Mo2 O6 1.7069(18) . y
Mo2 O8 2.2102(17) 2_665 y
Mo2 O13 1.9292(17) 2_665 y
Mo3 O3 1.9522(18) . y
Mo3 O5 1.7171(17) . y
Mo3 O7 1.6937(18) . y
Mo3 O8 2.2287(16) 2_665 y
Mo3 O9 2.2715(16) . y
Mo3 O10 1.9515(18) . y
Cr1 O4 1.9693(16) 2_665 y
Cr1 O4 1.9694(16) . y
Cr1 O8 1.9894(15) . y
Cr1 O8 1.9894(15) 2_665 y
Cr1 O9 1.9739(16) 2_665 y
Cr1 O9 1.9739(16) . y
O4 Mo1 2.2586(16) 2_665 y
O8 Mo2 2.2103(17) 2_665 y
O8 Mo3 2.2288(16) 2_665 y
O13 Mo2 1.9292(17) 2_665 y
O1 C6 1.218(5) . ?
N1 C1 1.354(6) . ?
N1 C2 1.335(5) . ?
N2 C5 1.400(4) . ?
N2 C6 1.354(4) . ?
N3 C11 1.342(5) . ?
N3 C10 1.297(6) . ?
C1 C5 1.387(5) . ?
C11 C7 1.374(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.378(5) . ?
C6 C7 1.503(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.417(7) . ?
C9 C10 1.348(8) . ?
O1A C6A 1.215(15) . ?
N1A C1A 1.373(18) . ?
N1A C2A 1.354(18) . ?
N2A C5A 1.398(14) . ?
N2A C6A 1.349(12) . ?
N3A C8A 1.357(15) . ?
N3A C9A 1.302(16) . ?
C1A C5A 1.385(16) . ?
C2A C3A 1.351(17) . ?
C3A C4A 1.347(15) . ?
C4A C5A 1.354(15) . ?
C6A C7A 1.514(14) . ?
C7A C8A 1.349(15) . ?
C7A C11A 1.367(16) . ?
C9A C10A 1.322(19) . ?
C10A C11A 1.396(18) . ?

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
O4 Mo1 O9 70.11(6) 2_665 . y
O10 Mo1 O4 84.22(7) . 2_665 y
O10 Mo1 O9 72.07(6) . . y
O10 Mo1 O13 150.58(8) . . y
O11 Mo1 O4 160.01(8) . 2_665 y
O11 Mo1 O9 93.40(8) . . y
O11 Mo1 O10 101.83(9) . . y
O11 Mo1 O13 95.19(9) . . y
O12 Mo1 O4 91.60(8) . 2_665 y
O12 Mo1 O9 159.62(8) . . y
O12 Mo1 O10 97.91(9) . . y
O12 Mo1 O11 106.20(10) . . y
O12 Mo1 O13 100.15(9) . . y
O13 Mo1 O4 72.29(6) . 2_665 y
O13 Mo1 O9 83.21(7) . . y
O2 Mo2 O3 100.30(8) . . y
O2 Mo2 O4 164.09(7) . . y
O2 Mo2 O8 95.42(8) . 2_665 y
O2 Mo2 O13 98.71(8) . 2_665 y
O3 Mo2 O4 84.62(7) . . y
O3 Mo2 O8 73.08(6) . 2_665 y
O6 Mo2 O2 105.15(9) . . y
O6 Mo2 O3 92.18(8) . . y
O6 Mo2 O4 89.66(8) . . y
O6 Mo2 O8 156.66(8) . 2_665 y
O6 Mo2 O13 101.37(9) . 2_665 y
O8 Mo2 O4 71.38(6) 2_665 . y
O13 Mo2 O3 152.85(7) 2_665 . y
O13 Mo2 O4 72.17(6) 2_665 . y
O13 Mo2 O8 86.01(7) 2_665 2_665 y
O3 Mo3 O8 72.86(6) . 2_665 y
O3 Mo3 O9 85.76(7) . . y
O5 Mo3 O3 100.80(8) . . y
O5 Mo3 O8 94.28(7) . 2_665 y
O5 Mo3 O9 162.45(7) . . y
O5 Mo3 O10 96.86(8) . . y
O7 Mo3 O3 94.24(9) . . y
O7 Mo3 O5 105.08(9) . . y
O7 Mo3 O8 158.59(8) . 2_665 y
O7 Mo3 O9 90.50(8) . . y
O7 Mo3 O10 100.43(9) . . y
O8 Mo3 O9 71.93(6) 2_665 . y
O10 Mo3 O3 153.23(7) . . y
O10 Mo3 O8 85.97(7) . 2_665 y
O10 Mo3 O9 71.94(6) . . y
O4 Cr1 O4 180.0 2_665 . y
O4 Cr1 O8 83.07(7) 2_665 . y
O4 Cr1 O8 83.07(7) . 2_665 y
O4 Cr1 O8 96.93(7) . . y
O4 Cr1 O8 96.93(7) 2_665 2_665 y
O4 Cr1 O9 97.28(7) 2_665 2_665 y
O4 Cr1 O9 82.72(7) 2_665 . y
O4 Cr1 O9 97.28(7) . . y
O4 Cr1 O9 82.72(7) . 2_665 y
O8 Cr1 O8 180.0 . 2_665 y
O9 Cr1 O8 83.66(7) . 2_665 y
O9 Cr1 O8 83.66(7) 2_665 . y
O9 Cr1 O8 96.34(7) . . y
O9 Cr1 O8 96.34(7) 2_665 2_665 y
O9 Cr1 O9 180.0 2_665 . y
Mo3 O3 Mo2 114.24(8) . . ?
Mo1 O4 Mo2 93.92(6) 2_665 . ?
Cr1 O4 Mo1 104.00(7) . 2_665 ?
Cr1 O4 Mo2 101.72(7) . . ?
Mo2 O8 Mo3 95.61(6) 2_665 2_665 ?
Cr1 O8 Mo2 103.83(7) . 2_665 ?
Cr1 O8 Mo3 102.70(7) . 2_665 ?
Mo3 O9 Mo1 94.15(6) . . ?
Cr1 O9 Mo1 103.16(7) . . ?
Cr1 O9 Mo3 101.70(7) . . ?
Mo1 O10 Mo3 117.98(9) . . ?
Mo2 O13 Mo1 117.32(8) 2_665 . ?
C2 N1 C1 122.2(4) . . ?
C6 N2 C5 127.0(3) . . ?
C10 N3 C11 120.9(4) . . ?
N1 C1 C5 119.6(4) . . ?
N3 C11 C7 121.8(4) . . ?
N1 C2 C3 120.1(4) . . ?
C2 C3 C4 118.9(4) . . ?
C5 C4 C3 120.3(4) . . ?
C1 C5 N2 123.2(4) . . ?
C4 C5 N2 118.0(3) . . ?
C4 C5 C1 118.8(4) . . ?
O1 C6 N2 123.2(4) . . ?
O1 C6 C7 119.8(4) . . ?
N2 C6 C7 117.0(3) . . ?
C11 C7 C6 124.1(4) . . ?
C11 C7 C8 117.8(4) . . ?
C8 C7 C6 118.0(4) . . ?
C7 C8 C9 118.4(6) . . ?
C10 C9 C8 119.1(7) . . ?
N3 C10 C9 122.0(6) . . ?
C2A N1A C1A 118(2) . . ?
C6A N2A C5A 128.4(12) . . ?
C9A N3A C8A 120.5(16) . . ?
N1A C1A C5A 120.8(19) . . ?
C3A C2A N1A 122(2) . . ?
C4A C3A C2A 119.3(18) . . ?
C3A C4A C5A 121.7(17) . . ?
C1A C5A N2A 123.6(15) . . ?
C4A C5A N2A 118.5(15) . . ?
C4A C5A C1A 117.9(15) . . ?
O1A C6A N2A 126.6(16) . . ?
O1A C6A C7A 116.2(16) . . ?
N2A C6A C7A 117.1(11) . . ?
C8A C7A C6A 125.5(14) . . ?
C8A C7A C11A 119.4(14) . . ?
C11A C7A C6A 115.1(14) . . ?
C7A C8A N3A 121.7(15) . . ?
N3A C9A C10A 118.0(17) . . ?
C9A C10A C11A 124.4(18) . . ?
C7A C11A C10A 114.6(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1540701'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT415_5                   
;
PROBLEM: Short Inter D-H..H-X       H1WA   ..  H16A    ..       2.04 Ang.  
RESPONSE: This is due to disordered solvate water molecule in the structure.
;

_vrf_PLAT417_5                   
;
PROBLEM: Short Inter D-H..H-D       H2     ..  H10B    ..       2.07 Ang.  
RESPONSE: This is due to disordered solvate water molecule in the structure.
;
# end Validation Reply Form

_audit_creation_date             2017-10-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Co Cr H14 Mo6 O28, Cr H6 Mo6 O24, C24 H30 Co2 N6 O12, 7(H2 O), 2(C2 H6 O)'
_chemical_formula_sum            'C28 H76 Co3 Cr2 Mo12 N6 O73'
_chemical_formula_weight         3097.01
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Mo Mo -1.6832 0.6857 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3636(5)
_cell_length_b                   13.0466(5)
_cell_length_c                   14.4949(5)
_cell_angle_alpha                106.0600(10)
_cell_angle_beta                 97.8180(10)
_cell_angle_gamma                111.8130(10)
_cell_volume                     2009.83(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1503
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14801
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8622
_reflns_number_total             9866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9866
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+2.6676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H23 of O23, H24 of O24, H27 of O27, H9A of O9, H10A of O10,
   H12A of O12, {H5WA,H5WB} of O5W, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, H30 of O30,
  H29 of O29, {H4WA,H4WB} of O4W, {H3WA,H3WB} of O3W, {H8WA,H8WB} of O8W, {H7WA,
  H7WB} of O7W, {H6WA,H6WB} of O6W
2. Restrained distances
 C16-C15 = C13-C14
 1.52 with sigma of 0.02
 C16-O29 = O30-C13
 1.42 with sigma of 0.02
 H10B-O10W
 0.85 with sigma of 0.001
 O10W-H10C
 0.85 with sigma of 0.001
 O30-C13 = C16-O29
 1.402 with sigma of 0.02
 H10C-H10B
 1.389 with sigma of 0.02
 C13-C14
 1.52 with sigma of 0.02
 C15-O29 = C14-O30
 2.52 with sigma of 0.04
3. Rigid bond restraints
 O29, C15, C16, O30, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O29 \\sim C15 \\sim C16 \\sim O30 \\sim C13 \\sim C14: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O6W(0.5) H6WA(0.5) H6WB(0.5) O29(0.5) H29(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) O30(0.5) H30(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
6.a Riding coordinates:
 O5W(H5WA,H5WB)
6.b Free rotating group:
 O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB)
6.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
6.d Ternary CH refined with riding coordinates:
 O23(H23), O24(H24), O27(H27), O9(H9A), O10(H10A), O12(H12A)
6.e Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C13(H13A,H13B)
6.f Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
6.g Tetrahedral OH refined with riding coordinates:
 O29(H29), O30(H30)
6.h Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.17247(2) 0.59117(2) 0.85218(2) 0.01947(6) Uani 1 1 d . . . . .
Mo2 Mo 1.20590(2) 0.40006(2) 0.95075(2) 0.02108(6) Uani 1 1 d . . . . .
Mo3 Mo 0.96054(3) 0.68428(2) 0.89512(2) 0.02348(7) Uani 1 1 d . . . . .
Co1 Co 1.0000 1.0000 1.0000 0.03057(15) Uani 1 2 d S T P . .
Cr1 Cr 1.0000 0.5000 1.0000 0.01332(12) Uani 1 2 d S T P . .
O1W O 1.1728(3) 1.0592(3) 1.0891(3) 0.0640(10) Uani 1 1 d . . . . .
H1WA H 1.1910 1.0227 1.1343 0.096 Uiso 1 1 d GR . . . .
H1WB H 1.2176 1.1363 1.1388 0.096 Uiso 1 1 d GR . . . .
O2W O 1.0727(3) 1.0241(3) 0.8848(2) 0.0436(7) Uani 1 1 d . . . . .
H2WA H 1.1289 0.9957 0.8779 0.065 Uiso 1 1 d GR . . . .
H2WB H 1.1168 1.1012 0.8958 0.065 Uiso 1 1 d GR . . . .
O17 O 1.1786(3) 0.2557(2) 0.89457(19) 0.0359(6) Uani 1 1 d . . . . .
O18 O 1.1937(2) 0.4023(2) 1.08501(17) 0.0259(5) Uani 1 1 d . . . . .
O19 O 1.1570(2) 0.43430(19) 0.83637(16) 0.0225(4) Uani 1 1 d . . . . .
O20 O 1.3588(2) 0.4770(3) 0.9834(2) 0.0380(6) Uani 1 1 d . . . . .
O21 O 1.1295(2) 0.5721(2) 0.72854(17) 0.0297(5) Uani 1 1 d . . . . .
O22 O 1.3246(2) 0.6715(2) 0.88955(19) 0.0347(6) Uani 1 1 d . . . . .
O23 O 0.97692(18) 0.51236(18) 0.86701(15) 0.0173(4) Uani 1 1 d . . . . .
H23 H 0.9162 0.4430 0.8114 0.021 Uiso 1 1 calc R . . . .
O24 O 1.17355(18) 0.56676(18) 1.00433(15) 0.0182(4) Uani 1 1 d . . . . .
H24 H 1.2308 0.6323 1.0644 0.022 Uiso 1 1 calc R . . . .
O25 O 1.1287(2) 0.71631(19) 0.91205(17) 0.0259(5) Uani 1 1 d . . . . .
O26 O 0.9151(3) 0.6572(3) 0.7721(2) 0.0458(7) Uani 1 1 d . . . . .
O27 O 0.99271(19) 0.65339(18) 1.04482(15) 0.0196(4) Uani 1 1 d . . . . .
H27 H 1.0564 0.7177 1.1022 0.024 Uiso 1 1 calc R . . . .
O28 O 0.9827(3) 0.8268(2) 0.9553(2) 0.0415(7) Uani 1 1 d . . . . .
Mo4 Mo 0.39486(3) -0.28426(2) 0.46838(3) 0.02926(7) Uani 1 1 d . . . . .
Mo5 Mo 0.66635(3) 0.20514(2) 0.72335(2) 0.03114(8) Uani 1 1 d . . . . .
Mo6 Mo 0.54612(3) -0.08238(3) 0.69494(3) 0.03074(7) Uani 1 1 d . . . . .
Cr2 Cr 0.5000 0.0000 0.5000 0.02226(15) Uani 1 2 d S T P . .
O4 O 0.4796(2) -0.3586(2) 0.4861(2) 0.0419(7) Uani 1 1 d . . . . .
O5 O 0.2483(2) -0.3876(2) 0.4336(2) 0.0412(7) Uani 1 1 d . . . . .
O6 O 0.3946(2) -0.2068(2) 0.6046(2) 0.0329(6) Uani 1 1 d . . . . .
O8 O 0.4972(3) -0.0522(3) 0.7989(2) 0.0486(7) Uani 1 1 d . . . . .
O9 O 0.34375(19) -0.14034(18) 0.44214(18) 0.0249(5) Uani 1 1 d . . . . .
H9A H 0.2726 -0.1345 0.4613 0.030 Uiso 1 1 calc R . . . .
O10 O 0.55984(19) -0.10822(19) 0.53445(18) 0.0259(5) Uani 1 1 d . . . . .
H10A H 0.6360 -0.1053 0.5203 0.031 Uiso 1 1 calc R . . . .
O11 O 0.6284(3) -0.1583(2) 0.7125(2) 0.0446(7) Uani 1 1 d . . . . .
O12 O 0.4846(2) 0.04114(19) 0.63856(18) 0.0273(5) Uani 1 1 d . . . . .
H12A H 0.4098 0.0453 0.6500 0.033 Uiso 1 1 calc R . . . .
O13 O 0.6852(2) 0.0676(2) 0.7242(2) 0.0341(6) Uani 1 1 d . . . . .
O14 O 0.6310(3) 0.2457(3) 0.8341(2) 0.0425(7) Uani 1 1 d . . . . .
O15 O 0.5838(2) 0.2758(2) 0.6580(2) 0.0337(6) Uani 1 1 d . . . . .
O16 O 0.8157(2) 0.2988(2) 0.7478(2) 0.0432(7) Uani 1 1 d . . . . .
Co2 Co 0.97488(4) 0.24353(4) 0.46954(3) 0.02003(9) Uani 1 1 d . . . . .
O1 O 0.8665(2) -0.2797(2) 0.41501(17) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.7507(2) -0.0838(2) 0.46434(19) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.83182(19) 0.10856(19) 0.48563(17) 0.0237(5) Uani 1 1 d . . . . .
O3W O 0.9590(2) 0.3671(3) 0.5794(2) 0.0451(7) Uani 1 1 d . . . . .
H3WA H 0.8988 0.3840 0.5581 0.068 Uiso 1 1 d GR . . . .
H3WB H 1.0231 0.4366 0.5989 0.068 Uiso 1 1 d GR . . . .
O4W O 1.0973(2) 0.3560(2) 0.4233(2) 0.0341(6) Uani 1 1 d . . . . .
H4WA H 1.0745 0.3363 0.3584 0.051 Uiso 1 1 d GR . . . .
H4WB H 1.1653 0.3488 0.4326 0.051 Uiso 1 1 d GR . . . .
O5W O 0.8317(2) 0.2489(2) 0.36208(18) 0.0300(5) Uani 1 1 d . . . . .
H5WA H 0.7568 0.2207 0.3594 0.036 Uiso 1 1 d R . . . .
H5WB H 0.8825 0.3037 0.3689 0.036 Uiso 1 1 d R . . . .
N1 N 0.9912(2) 0.0890(2) 0.38874(19) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.7225(2) -0.2843(2) 0.29591(19) 0.0203(5) Uani 1 1 d . . . . .
H2 H 0.7085 -0.2452 0.2605 0.024 Uiso 1 1 calc R . . . .
N3 N 0.4216(2) -0.5219(3) 0.2056(2) 0.0298(6) Uani 1 1 d . . . . .
H3 H 0.3522 -0.5359 0.1707 0.036 Uiso 1 1 calc R . . . .
C1 C 0.8232(3) 0.0036(3) 0.4524(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.9126(2) -0.0116(3) 0.3950(2) 0.0177(5) Uani 1 1 d . . . . .
C3 C 0.9184(3) -0.1185(3) 0.3565(2) 0.0189(6) Uani 1 1 d . . . . .
C4 C 1.0123(3) -0.1206(3) 0.3125(2) 0.0234(6) Uani 1 1 d . . . . .
H4 H 1.0204 -0.1904 0.2879 0.028 Uiso 1 1 calc R . . . .
C5 C 1.0918(3) -0.0176(3) 0.3065(2) 0.0270(7) Uani 1 1 d . . . . .
H5 H 1.1542 -0.0171 0.2770 0.032 Uiso 1 1 calc R . . . .
C6 C 1.0785(3) 0.0855(3) 0.3447(3) 0.0264(7) Uani 1 1 d . . . . .
H6 H 1.1322 0.1545 0.3394 0.032 Uiso 1 1 calc R . . . .
C7 C 0.8326(3) -0.2336(3) 0.3603(2) 0.0201(6) Uani 1 1 d . . . . .
C8 C 0.6282(3) -0.3937(3) 0.2801(2) 0.0197(6) Uani 1 1 d . . . . .
C9 C 0.6411(3) -0.4790(3) 0.3142(3) 0.0320(8) Uani 1 1 d . . . . .
H9 H 0.7160 -0.4651 0.3512 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5416(4) -0.5848(4) 0.2926(3) 0.0449(10) Uani 1 1 d . . . . .
H10 H 0.5498 -0.6428 0.3145 0.054 Uiso 1 1 calc R . . . .
C11 C 0.4309(3) -0.6045(3) 0.2391(3) 0.0404(9) Uani 1 1 d . . . . .
H11 H 0.3632 -0.6745 0.2263 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5150(3) -0.4183(3) 0.2236(2) 0.0248(6) Uani 1 1 d . . . . .
H12 H 0.5044 -0.3632 0.1987 0.030 Uiso 1 1 calc R . . . .
O6W O 1.1839(7) 0.8592(7) 1.1046(6) 0.068(2) Uani 0.5 1 d . . . . .
H6WA H 1.2262 0.8373 1.0691 0.103 Uiso 0.5 1 d G . . . .
H6WB H 1.2274 0.8863 1.1641 0.103 Uiso 0.5 1 d G . . . .
O7W O 1.3220(3) 0.3920(3) 0.4344(3) 0.0609(10) Uani 1 1 d . . . . .
H7WA H 1.3672 0.4654 0.4642 0.091 Uiso 1 1 d G . . . .
H7WB H 1.3634 0.3581 0.4527 0.091 Uiso 1 1 d G . . . .
O8W O 1.2261(3) 0.9365(3) 0.8256(3) 0.0626(9) Uani 1 1 d . . . . .
H8WA H 1.1722 0.8716 0.7829 0.094 Uiso 1 1 d G . . . .
H8WB H 1.2918 0.9298 0.8262 0.094 Uiso 1 1 d G . . . .
O10W O 0.3532(3) 0.1231(3) 0.7696(3) 0.0534(8) Uani 1 1 d D . . . .
H10B H 0.2955(12) 0.1171(18) 0.7968(13) 0.27(7) Uiso 1 1 d D . . . .
H10C H 0.385(2) 0.0836(16) 0.7910(11) 0.42(12) Uiso 1 1 d D . . . .
O29 O 0.3947(11) -0.0859(10) 1.0004(9) 0.134(4) Uani 0.5 1 d D U . A 1
H29 H 0.3796 -0.1458 1.0142 0.201 Uiso 0.5 1 calc R . . A 1
C15 C 0.3725(11) 0.0755(11) 1.0182(10) 0.113(4) Uani 0.5 1 d D U . A 1
H15A H 0.4569 0.1086 1.0514 0.169 Uiso 0.5 1 calc GR . . A 1
H15B H 0.3353 0.1190 1.0558 0.169 Uiso 0.5 1 calc GR . . A 1
H15C H 0.3633 0.0800 0.9528 0.169 Uiso 0.5 1 calc GR . . A 1
C16 C 0.3120(10) -0.0536(9) 1.0096(7) 0.066(3) Uani 0.5 1 d D U . A 1
H16A H 0.2866 -0.0606 1.0689 0.079 Uiso 0.5 1 calc R . . A 1
H16B H 0.2426 -0.0994 0.9518 0.079 Uiso 0.5 1 calc R . . A 1
O30 O 0.4526(5) 0.2856(6) 0.9651(5) 0.0527(16) Uani 0.5 1 d D U . B 2
H30 H 0.4499 0.2384 0.9129 0.079 Uiso 0.5 1 calc R . . B 2
C13 C 0.3912(13) 0.2278(12) 1.0159(9) 0.113(4) Uani 0.5 1 d D U . B 2
H13A H 0.3123 0.1805 0.9685 0.135 Uiso 0.5 1 calc R . . B 2
H13B H 0.3812 0.2896 1.0642 0.135 Uiso 0.5 1 calc R . . B 2
C14 C 0.3965(13) 0.1524(12) 1.0710(11) 0.126(4) Uani 0.5 1 d D U . B 2
H14A H 0.3257 0.0785 1.0423 0.189 Uiso 0.5 1 calc GR . . B 2
H14B H 0.4002 0.1900 1.1392 0.189 Uiso 0.5 1 calc GR . . B 2
H14C H 0.4672 0.1386 1.0683 0.189 Uiso 0.5 1 calc GR . . B 2


_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 O19 1.927(2) . y
Mo1 O21 1.718(2) . y
Mo1 O22 1.695(2) . y
Mo1 O23 2.316(2) . y
Mo1 O24 2.313(2) . y
Mo1 O25 1.927(2) . y
Mo2 O17 1.711(3) . y
Mo2 O18 1.965(2) . y
Mo2 O19 1.911(2) . y
Mo2 O20 1.699(3) . y
Mo2 O24 2.300(2) . y
Mo2 O27 2.305(2) 2_767 y
Mo3 O18 1.930(2) 2_767 y
Mo3 O23 2.257(2) . y
Mo3 O25 1.928(2) . y
Mo3 O26 1.689(3) . y
Mo3 O27 2.323(2) . y
Mo3 O28 1.718(3) . y
Co1 O1W 2.074(3) . y
Co1 O1W 2.074(3) 2_777 y
Co1 O2W 2.045(3) 2_777 y
Co1 O2W 2.045(3) . y
Co1 O28 2.089(2) 2_777 y
Co1 O28 2.089(2) . y
Cr1 O23 1.9697(19) 2_767 y
Cr1 O23 1.9697(19) . y
Cr1 O24 1.978(2) 2_767 y
Cr1 O24 1.978(2) . y
Cr1 O27 1.966(2) 2_767 y
Cr1 O27 1.966(2) . y
O1W H1WA 0.9578 . ?
O1W H1WB 0.9556 . ?
O2W H2WA 0.9055 . ?
O2W H2WB 0.9024 . ?
O18 Mo3 1.930(2) 2_767 y
O23 H23 0.9800 . ?
O24 H24 0.9800 . ?
O27 Mo2 2.305(2) 2_767 y
O27 H27 0.9800 . ?
Mo4 O4 1.710(3) . y
Mo4 O5 1.707(2) . y
Mo4 O6 1.955(3) . y
Mo4 O9 2.298(2) . y
Mo4 O10 2.263(2) . y
Mo4 O15 1.913(3) 2_656 y
Mo5 O9 2.281(2) 2_656 y
Mo5 O12 2.315(2) . y
Mo5 O13 1.896(3) . y
Mo5 O14 1.715(3) . y
Mo5 O15 1.925(3) . y
Mo5 O16 1.713(3) . y
Mo6 O6 1.938(3) . y
Mo6 O8 1.700(3) . y
Mo6 O10 2.296(2) . y
Mo6 O11 1.702(3) . y
Mo6 O12 2.305(3) . y
Mo6 O13 1.951(2) . y
Cr2 O9 1.967(2) 2_656 y
Cr2 O9 1.967(2) . y
Cr2 O10 1.964(2) . y
Cr2 O10 1.964(2) 2_656 y
Cr2 O12 1.985(2) 2_656 y
Cr2 O12 1.985(2) . y
O9 Mo5 2.281(2) 2_656 y
O9 H9A 0.9800 . ?
O10 H10A 0.9800 . ?
O12 H12A 0.9800 . ?
O15 Mo4 1.913(3) 2_656 y
Co2 O1 2.202(2) 2_756 y
Co2 O3 2.076(2) . y
Co2 O3W 2.018(3) . y
Co2 O4W 2.016(2) . y
Co2 O5W 2.228(2) . y
Co2 N1 2.130(3) . y
O1 Co2 2.202(2) 2_756 y
O1 C7 1.236(4) . ?
O2 C1 1.235(4) . ?
O3 C1 1.277(4) . ?
O3W H3WA 0.8925 . ?
O3W H3WB 0.8909 . ?
O4W H4WA 0.8776 . ?
O4W H4WB 0.8763 . ?
O5W H5WA 0.8506 . ?
O5W H5WB 0.7258 . ?
N1 C2 1.348(4) . ?
N1 C6 1.336(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.344(4) . ?
N2 C8 1.400(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.332(5) . ?
N3 C12 1.338(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.403(4) . ?
C3 C7 1.503(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.387(5) . ?
C8 C12 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O6W H6WA 0.8504 . ?
O6W H6WB 0.8504 . ?
O7W H7WA 0.8499 . ?
O7W H7WB 0.8502 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8483 . ?
O10W H10B 0.8501(10) . ?
O10W H10C 0.8501(10) . ?
O29 H29 0.8200 . ?
O29 C16 1.252(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.528(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
O30 H30 0.8200 . ?
O30 C13 1.311(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.442(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
O19 Mo1 O23 82.37(8) . . y
O19 Mo1 O24 71.46(8) . . y
O21 Mo1 O19 98.57(10) . . y
O21 Mo1 O23 94.92(10) . . y
O21 Mo1 O24 162.30(10) . . y
O21 Mo1 O25 100.48(11) . . y
O22 Mo1 O19 102.01(11) . . y
O22 Mo1 O21 105.84(12) . . y
O22 Mo1 O23 157.73(10) . . y
O22 Mo1 O24 90.79(10) . . y
O22 Mo1 O25 97.82(12) . . y
O24 Mo1 O23 69.69(7) . . y
O25 Mo1 O19 147.49(9) . . y
O25 Mo1 O23 69.99(8) . . y
O25 Mo1 O24 82.84(9) . . y
O17 Mo2 O18 100.23(11) . . y
O17 Mo2 O19 99.86(11) . . y
O17 Mo2 O24 160.70(11) . . y
O17 Mo2 O27 91.57(11) . 2_767 y
O18 Mo2 O24 81.03(9) . . y
O18 Mo2 O27 70.83(8) . 2_767 y
O19 Mo2 O18 148.21(9) . . y
O19 Mo2 O24 72.03(8) . . y
O19 Mo2 O27 84.24(8) . 2_767 y
O20 Mo2 O17 105.17(14) . . y
O20 Mo2 O18 95.75(11) . . y
O20 Mo2 O19 102.44(11) . . y
O20 Mo2 O24 93.80(11) . . y
O20 Mo2 O27 160.39(11) . 2_767 y
O24 Mo2 O27 70.50(7) . 2_767 y
O18 Mo3 O23 83.91(9) 2_767 . y
O18 Mo3 O27 71.00(8) 2_767 . y
O23 Mo3 O27 70.79(7) . . y
O25 Mo3 O18 148.51(9) . 2_767 y
O25 Mo3 O23 71.32(8) . . y
O25 Mo3 O27 82.43(9) . . y
O26 Mo3 O18 98.81(13) . 2_767 y
O26 Mo3 O23 92.49(12) . . y
O26 Mo3 O25 101.33(12) . . y
O26 Mo3 O27 160.90(13) . . y
O26 Mo3 O28 106.13(15) . . y
O28 Mo3 O18 100.39(12) . 2_767 y
O28 Mo3 O23 159.85(12) . . y
O28 Mo3 O25 96.96(12) . . y
O28 Mo3 O27 91.84(11) . . y
O1W Co1 O1W 180.00(19) 2_777 . y
O1W Co1 O28 89.83(14) 2_777 . y
O1W Co1 O28 90.17(14) . . y
O1W Co1 O28 90.17(14) 2_777 2_777 y
O1W Co1 O28 89.83(14) . 2_777 y
O2W Co1 O1W 89.04(14) . . y
O2W Co1 O1W 89.04(14) 2_777 2_777 y
O2W Co1 O1W 90.96(14) 2_777 . y
O2W Co1 O1W 90.96(14) . 2_777 y
O2W Co1 O2W 180.00(17) . 2_777 y
O2W Co1 O28 90.01(11) . 2_777 y
O2W Co1 O28 89.99(11) 2_777 2_777 y
O2W Co1 O28 89.99(11) . . y
O2W Co1 O28 90.01(11) 2_777 . y
O28 Co1 O28 180.0 . 2_777 y
O23 Cr1 O23 180.00(13) 2_767 . y
O23 Cr1 O24 84.14(8) . . y
O23 Cr1 O24 84.14(8) 2_767 2_767 y
O23 Cr1 O24 95.86(8) . 2_767 y
O23 Cr1 O24 95.86(8) 2_767 . y
O24 Cr1 O24 180.0 . 2_767 y
O27 Cr1 O23 95.23(9) . 2_767 y
O27 Cr1 O23 84.77(9) 2_767 2_767 y
O27 Cr1 O23 84.76(9) . . y
O27 Cr1 O23 95.23(9) 2_767 . y
O27 Cr1 O24 95.26(9) . . y
O27 Cr1 O24 84.74(9) . 2_767 y
O27 Cr1 O24 84.74(9) 2_767 . y
O27 Cr1 O24 95.26(9) 2_767 2_767 y
O27 Cr1 O27 180.0 . 2_767 y
Co1 O1W H1WA 122.6 . . ?
Co1 O1W H1WB 124.1 . . ?
H1WA O1W H1WB 91.8 . . ?
Co1 O2W H2WA 113.0 . . ?
Co1 O2W H2WB 112.1 . . ?
H2WA O2W H2WB 101.3 . . ?
Mo3 O18 Mo2 119.86(12) 2_767 . ?
Mo2 O19 Mo1 119.59(11) . . ?
Mo1 O23 H23 117.7 . . ?
Mo3 O23 Mo1 93.63(7) . . ?
Mo3 O23 H23 117.7 . . ?
Cr1 O23 Mo1 103.15(8) . . ?
Cr1 O23 Mo3 103.33(9) . . ?
Cr1 O23 H23 117.7 . . ?
Mo1 O24 H24 118.4 . . ?
Mo2 O24 Mo1 91.97(7) . . ?
Mo2 O24 H24 118.4 . . ?
Cr1 O24 Mo1 103.02(8) . . ?
Cr1 O24 Mo2 102.29(9) . . ?
Cr1 O24 H24 118.4 . . ?
Mo1 O25 Mo3 119.80(11) . . ?
Mo2 O27 Mo3 93.49(8) 2_767 . ?
Mo2 O27 H27 118.5 2_767 . ?
Mo3 O27 H27 118.5 . . ?
Cr1 O27 Mo2 102.46(9) . 2_767 ?
Cr1 O27 Mo3 101.10(9) . . ?
Cr1 O27 H27 118.5 . . ?
Mo3 O28 Co1 168.64(18) . . ?
O4 Mo4 O6 101.96(13) . . y
O4 Mo4 O9 160.26(10) . . y
O4 Mo4 O10 91.73(11) . . y
O4 Mo4 O15 98.75(13) . 2_656 y
O5 Mo4 O4 104.94(13) . . y
O5 Mo4 O6 95.34(12) . . y
O5 Mo4 O9 93.87(11) . . y
O5 Mo4 O10 161.01(11) . . y
O5 Mo4 O15 100.53(13) . 2_656 y
O6 Mo4 O9 81.85(10) . . y
O6 Mo4 O10 71.93(9) . . y
O10 Mo4 O9 70.83(8) . . y
O15 Mo4 O6 149.62(10) 2_656 . y
O15 Mo4 O9 71.44(9) 2_656 . y
O15 Mo4 O10 85.54(9) 2_656 . y
O9 Mo5 O12 70.39(8) 2_656 . y
O13 Mo5 O9 85.54(10) . 2_656 y
O13 Mo5 O12 71.01(10) . . y
O13 Mo5 O15 148.26(11) . . y
O14 Mo5 O9 163.22(12) . 2_656 y
O14 Mo5 O12 96.97(11) . . y
O14 Mo5 O13 101.08(13) . . y
O14 Mo5 O15 95.90(13) . . y
O15 Mo5 O9 71.64(9) . 2_656 y
O15 Mo5 O12 80.51(10) . . y
O16 Mo5 O9 89.64(11) . 2_656 y
O16 Mo5 O12 157.71(11) . . y
O16 Mo5 O13 98.41(12) . . y
O16 Mo5 O14 104.43(14) . . y
O16 Mo5 O15 103.08(13) . . y
O6 Mo6 O10 71.47(9) . . y
O6 Mo6 O12 84.69(10) . . y
O6 Mo6 O13 148.97(12) . . y
O8 Mo6 O6 98.30(13) . . y
O8 Mo6 O10 160.33(13) . . y
O8 Mo6 O11 105.94(16) . . y
O8 Mo6 O12 92.31(13) . . y
O8 Mo6 O13 100.78(13) . . y
O10 Mo6 O12 70.44(8) . . y
O11 Mo6 O6 102.34(13) . . y
O11 Mo6 O10 92.86(12) . . y
O11 Mo6 O12 159.05(12) . . y
O11 Mo6 O13 95.67(12) . . y
O13 Mo6 O10 82.69(10) . . y
O13 Mo6 O12 70.36(10) . . y
O9 Cr2 O9 180.0 2_656 . y
O9 Cr2 O12 84.17(9) 2_656 . y
O9 Cr2 O12 84.17(9) . 2_656 y
O9 Cr2 O12 95.83(9) . . y
O9 Cr2 O12 95.83(9) 2_656 2_656 y
O10 Cr2 O9 95.46(9) . 2_656 y
O10 Cr2 O9 84.54(9) 2_656 2_656 y
O10 Cr2 O9 95.47(9) 2_656 . y
O10 Cr2 O9 84.54(9) . . y
O10 Cr2 O10 180.0 . 2_656 y
O10 Cr2 O12 95.57(10) 2_656 . y
O10 Cr2 O12 84.43(10) 2_656 2_656 y
O10 Cr2 O12 95.57(10) . 2_656 y
O10 Cr2 O12 84.43(10) . . y
O12 Cr2 O12 180.0 2_656 . y
Mo6 O6 Mo4 117.75(11) . . ?
Mo4 O9 H9A 118.3 . . ?
Mo5 O9 Mo4 92.59(8) 2_656 . ?
Mo5 O9 H9A 118.3 2_656 . ?
Cr2 O9 Mo4 101.60(10) . . ?
Cr2 O9 Mo5 103.58(9) . 2_656 ?
Cr2 O9 H9A 118.3 . . ?
Mo4 O10 Mo6 93.91(8) . . ?
Mo4 O10 H10A 117.8 . . ?
Mo6 O10 H10A 117.8 . . ?
Cr2 O10 Mo4 102.94(10) . . ?
Cr2 O10 Mo6 103.05(9) . . ?
Cr2 O10 H10A 117.8 . . ?
Mo5 O12 H12A 118.5 . . ?
Mo6 O12 Mo5 93.31(9) . . ?
Mo6 O12 H12A 118.5 . . ?
Cr2 O12 Mo5 101.80(9) . . ?
Cr2 O12 Mo6 102.04(9) . . ?
Cr2 O12 H12A 118.5 . . ?
Mo5 O13 Mo6 121.65(13) . . ?
Mo4 O15 Mo5 119.17(12) 2_656 . ?
O1 Co2 O5W 167.70(9) 2_756 . y
O3 Co2 O1 105.11(9) . 2_756 y
O3 Co2 O5W 84.41(9) . . y
O3 Co2 N1 76.94(9) . . y
O3W Co2 O1 82.66(10) . 2_756 y
O3W Co2 O3 91.74(11) . . y
O3W Co2 O5W 89.37(11) . . y
O3W Co2 N1 161.92(12) . . y
O4W Co2 O1 84.22(10) . 2_756 y
O4W Co2 O3 168.03(10) . . y
O4W Co2 O3W 96.97(12) . . y
O4W Co2 O5W 87.47(9) . . y
O4W Co2 N1 96.46(11) . . y
N1 Co2 O1 86.71(9) . 2_756 y
N1 Co2 O5W 103.27(10) . . y
C7 O1 Co2 140.4(2) . 2_756 ?
C1 O3 Co2 118.36(18) . . ?
Co2 O3W H3WA 111.6 . . ?
Co2 O3W H3WB 111.4 . . ?
H3WA O3W H3WB 102.3 . . ?
Co2 O4W H4WA 110.8 . . ?
Co2 O4W H4WB 110.3 . . ?
H4WA O4W H4WB 102.9 . . ?
Co2 O5W H5WA 125.3 . . ?
Co2 O5W H5WB 79.4 . . ?
H5WA O5W H5WB 141.5 . . ?
C2 N1 Co2 114.34(19) . . ?
C6 N1 Co2 126.4(2) . . ?
C6 N1 C2 118.7(3) . . ?
C7 N2 H2 116.4 . . ?
C7 N2 C8 127.2(3) . . ?
C8 N2 H2 116.4 . . ?
C11 N3 H3 118.4 . . ?
C11 N3 C12 123.2(3) . . ?
C12 N3 H3 118.4 . . ?
O2 C1 O3 126.2(3) . . ?
O2 C1 C2 118.4(3) . . ?
O3 C1 C2 115.5(3) . . ?
N1 C2 C1 114.4(3) . . ?
N1 C2 C3 122.4(3) . . ?
C3 C2 C1 123.1(3) . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 C7 124.8(3) . . ?
C4 C3 C7 116.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.2(3) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
O1 C7 N2 123.8(3) . . ?
O1 C7 C3 120.7(3) . . ?
N2 C7 C3 115.3(3) . . ?
C9 C8 N2 124.5(3) . . ?
C9 C8 C12 118.6(3) . . ?
C12 C8 N2 116.8(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
N3 C11 C10 119.1(3) . . ?
N3 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C8 119.4(3) . . ?
N3 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
H8WA O8W H8WB 104.6 . . ?
H10B O10W H10C 103.8(16) . . ?
C16 O29 H29 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
O29 C16 C15 102.4(11) . . ?
O29 C16 H16A 111.3 . . ?
O29 C16 H16B 111.3 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C13 O30 H30 109.5 . . ?
O30 C13 H13A 101.8 . . ?
O30 C13 H13B 101.8 . . ?
O30 C13 C14 140.8(15) . . ?
H13A C13 H13B 104.7 . . ?
C14 C13 H13A 101.8 . . ?
C14 C13 H13B 101.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O18 Mo3 O28 Co1 -103.9(9) 2_767 . . . ?
O23 Mo3 O28 Co1 155.4(7) . . . . ?
O25 Mo3 O28 Co1 102.5(9) . . . . ?
O26 Mo3 O28 Co1 -1.4(9) . . . . ?
O27 Mo3 O28 Co1 -174.9(9) . . . . ?
O9 Mo5 O13 Mo6 -88.36(15) 2_656 . . . ?
O12 Mo5 O13 Mo6 -17.57(13) . . . . ?
O14 Mo5 O13 Mo6 76.07(18) . . . . ?
O15 Mo5 O13 Mo6 -45.0(3) . . . . ?
O16 Mo5 O13 Mo6 -177.33(17) . . . . ?
Co2 O1 C7 N2 -179.3(2) 2_756 . . . ?
Co2 O1 C7 C3 5.7(5) 2_756 . . . ?
Co2 O3 C1 O2 172.7(2) . . . . ?
Co2 O3 C1 C2 -6.1(3) . . . . ?
Co2 N1 C2 C1 3.8(3) . . . . ?
Co2 N1 C2 C3 -172.8(2) . . . . ?
Co2 N1 C6 C5 170.2(2) . . . . ?
O2 C1 C2 N1 -177.6(3) . . . . ?
O2 C1 C2 C3 -1.0(4) . . . . ?
O3 C1 C2 N1 1.3(4) . . . . ?
O3 C1 C2 C3 177.9(3) . . . . ?
N1 C2 C3 C4 2.2(4) . . . . ?
N1 C2 C3 C7 -179.3(3) . . . . ?
N2 C8 C9 C10 -178.9(4) . . . . ?
N2 C8 C12 N3 179.6(3) . . . . ?
C1 C2 C3 C4 -174.1(3) . . . . ?
C1 C2 C3 C7 4.4(4) . . . . ?
C2 N1 C6 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C2 C3 C7 O1 -109.3(4) . . . . ?
C2 C3 C7 N2 75.2(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C3 C7 O1 69.2(4) . . . . ?
C4 C3 C7 N2 -106.2(3) . . . . ?
C4 C5 C6 N1 0.9(5) . . . . ?
C6 N1 C2 C1 175.9(3) . . . . ?
C6 N1 C2 C3 -0.7(4) . . . . ?
C7 N2 C8 C9 -13.8(5) . . . . ?
C7 N2 C8 C12 168.2(3) . . . . ?
C7 C3 C4 C5 179.2(3) . . . . ?
C8 N2 C7 O1 1.1(5) . . . . ?
C8 N2 C7 C3 176.4(3) . . . . ?
C8 C9 C10 C11 -0.8(7) . . . . ?
C9 C8 C12 N3 1.4(5) . . . . ?
C9 C10 C11 N3 2.1(7) . . . . ?
C11 N3 C12 C8 -0.1(5) . . . . ?
C12 N3 C11 C10 -1.7(6) . . . . ?
C12 C8 C9 C10 -0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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 1540700'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT417_4                   
;
PROBLEM: Short Inter D-H..H-D       H6     ..  H9WB    ..       2.08 Ang.  
RESPONSE: This is due to disordered solvate water molecule in the structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H53 Co3 Cr Mo6 N6 O46'
_chemical_formula_weight         1978.16

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'
Co Co 0.3494 0.9721 '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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   25.9299(17)
_cell_length_b                   9.8335(6)
_cell_length_c                   24.7101(16)
_cell_angle_alpha                90
_cell_angle_beta                 117.076(2)
_cell_angle_gamma                90
_cell_volume                     5610.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3656
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.86

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.342
_exptl_crystal_F_000             3880
_exptl_transmission_factor_min   0.708
_exptl_transmission_factor_max   0.782
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.463
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19751
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6756
_reflns_number_gt                5127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+0.6187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6756
_refine_ls_number_parameters     442
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50343(2) 0.73454(3) 0.40520(2) 0.01837(8) Uani 1 1 d . . . . .
Mo2 Mo 0.61844(2) 0.68734(3) 0.53706(2) 0.01851(8) Uani 1 1 d . . . . .
Mo3 Mo 0.61247(2) 0.45712(3) 0.63417(2) 0.01871(8) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.73324(8) 0.2500 0.02079(17) Uani 1 2 d S T P . .
Co2 Co 0.71300(2) 0.22452(6) 0.61477(2) 0.02288(13) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.5000 0.5000 0.01597(18) Uani 1 2 d S . P . .
O1 O 0.75548(11) 0.4581(3) 0.40648(12) 0.0295(7) Uani 1 1 d . . . . .
O1W O 0.77482(13) 0.1813(4) 0.70272(13) 0.0421(8) Uani 1 1 d . . . . .
H1WA H 0.7594 0.1365 0.7214 0.063 Uiso 1 1 d R U . . .
H1WB H 0.7859 0.2556 0.7227 0.063 Uiso 1 1 d R U . . .
O2 O 0.65553(11) 0.3703(3) 0.44179(12) 0.0324(7) Uani 1 1 d . . . . .
O2W O 0.65311(11) 0.0923(3) 0.62161(13) 0.0297(7) Uani 1 1 d . . . . .
H2WA H 0.6391 0.0354 0.5912 0.045 Uiso 1 1 d R U . . .
H2WB H 0.6224 0.1371 0.6176 0.045 Uiso 1 1 d R U . . .
O3 O 0.65859(11) 0.2726(3) 0.52468(12) 0.0262(6) Uani 1 1 d . . . . .
O3W O 0.5000 0.5197(5) 0.2500 0.0451(12) Uani 1 2 d S T P . .
H3WA H 0.4825 0.4859 0.2125 0.068 Uiso 0.5 1 d R U P . .
H3WB H 0.4786 0.4859 0.2666 0.068 Uiso 0.5 1 d R U P . .
O4 O 0.67787(11) 0.3864(3) 0.64434(12) 0.0252(6) Uani 1 1 d . . . . .
O4W O 0.5000 0.9475(4) 0.2500 0.0401(11) Uani 1 2 d S T P . .
H4WA H 0.4779 0.9792 0.2652 0.060 Uiso 0.5 1 d R U P . .
H4WB H 0.4838 0.9792 0.2129 0.060 Uiso 0.5 1 d R U P . .
O5 O 0.62028(12) 0.4847(3) 0.70507(12) 0.0314(7) Uani 1 1 d . . . . .
O6 O 0.51969(10) 0.4833(3) 0.58735(11) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.5034 0.5525 0.6037 0.026 Uiso 0.8333 1 calc R U P . .
O7 O 0.61986(11) 0.6432(3) 0.61445(11) 0.0230(6) Uani 1 1 d . . . . .
O8 O 0.58379(10) 0.4714(3) 0.53056(10) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.5969 0.4011 0.5115 0.021 Uiso 0.8333 1 calc R U P . .
O9 O 0.68430(11) 0.6310(3) 0.54737(12) 0.0307(7) Uani 1 1 d . . . . .
O10 O 0.62565(12) 0.8595(3) 0.54785(13) 0.0308(7) Uani 1 1 d . . . . .
O11 O 0.52000(10) 0.6941(3) 0.50245(11) 0.0180(5) Uani 1 1 d . . . . .
H11 H 0.5043 0.7582 0.5215 0.022 Uiso 0.8333 1 calc R U P . .
O12 O 0.58194(10) 0.6739(3) 0.44996(11) 0.0207(6) Uani 1 1 d . . . . .
O13 O 0.51131(12) 0.9041(3) 0.42048(13) 0.0328(7) Uani 1 1 d . . . . .
O14 O 0.42292(11) 0.7255(3) 0.38480(12) 0.0234(6) Uani 1 1 d . . . . .
O15 O 0.50026(11) 0.7194(3) 0.33419(11) 0.0262(6) Uani 1 1 d . . . . .
N1 N 0.59195(13) 0.7402(4) 0.29185(14) 0.0252(8) Uani 1 1 d . . . . .
N2 N 0.71238(13) 0.6238(3) 0.43381(14) 0.0257(8) Uani 1 1 d . . . . .
H2 H 0.7090 0.6626 0.4632 0.031 Uiso 1 1 calc R U . . .
N3 N 0.76691(13) 0.3498(4) 0.59293(14) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.62130(17) 0.7940(5) 0.26387(17) 0.0284(10) Uani 1 1 d . . . . .
H1 H 0.6005 0.8363 0.2264 0.034 Uiso 1 1 calc R U . . .
C2 C 0.68007(17) 0.7893(5) 0.28792(19) 0.0327(10) Uani 1 1 d . . . . .
H2A H 0.6985 0.8256 0.2666 0.039 Uiso 1 1 calc R U . . .
C3 C 0.71229(17) 0.7301(5) 0.34437(19) 0.0318(10) Uani 1 1 d . . . . .
H3 H 0.7524 0.7246 0.3614 0.038 Uiso 1 1 calc R U . . .
C4 C 0.68286(16) 0.6799(4) 0.37436(17) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.62288(16) 0.6853(4) 0.34651(17) 0.0249(9) Uani 1 1 d . . . . .
H5 H 0.6034 0.6491 0.3668 0.030 Uiso 1 1 calc R U . . .
C6 C 0.74550(15) 0.5116(4) 0.44537(17) 0.0205(8) Uani 1 1 d . . . . .
C7 C 0.77210(15) 0.4655(4) 0.51025(17) 0.0217(8) Uani 1 1 d . . . . .
C8 C 0.82932(16) 0.5032(4) 0.54897(18) 0.0279(9) Uani 1 1 d . . . . .
H8A H 0.8505 0.5546 0.5345 0.033 Uiso 1 1 calc R U . . .
C9 C 0.85349(17) 0.4633(5) 0.60853(19) 0.0339(11) Uani 1 1 d . . . . .
H9 H 0.8916 0.4866 0.6348 0.041 Uiso 1 1 calc R U . . .
C10 C 0.82155(17) 0.3891(5) 0.62928(18) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.8383 0.3648 0.6701 0.038 Uiso 1 1 calc R U . . .
C11 C 0.74234(15) 0.3875(4) 0.53412(16) 0.0193(8) Uani 1 1 d . . . . .
C12 C 0.68030(15) 0.3404(4) 0.49603(18) 0.0220(8) Uani 1 1 d . . . . .
O5W O 0.468(3) 1.104(7) 0.3222(16) 0.099(10) Uani 0.5 1 d . U P A 2
O6W O 0.3508(2) 1.1588(6) 0.2983(2) 0.110(2) Uani 1 1 d G . . . .
H6WA H 0.3527 1.2285 0.3195 0.164 Uiso 1 1 d G U . . .
H6WB H 0.3856 1.1309 0.3128 0.164 Uiso 1 1 d G U . . .
O7W O 0.2605(5) 1.0387(14) 0.2624(5) 0.107(4) Uani 0.5 1 d G . P . .
H7WA H 0.2492 1.0309 0.2244 0.161 Uiso 0.5 1 d G U P . .
H7WB H 0.2958 1.0622 0.2768 0.161 Uiso 0.5 1 d G U P . .
O8W O 0.45280(15) 0.8424(4) 0.5339(2) 0.0607(11) Uani 1 1 d G . . . .
H8WA H 0.4577 0.9252 0.5449 0.091 Uiso 1 1 d G U . . .
H8WB H 0.4170 0.8226 0.5188 0.091 Uiso 1 1 d G U . . .
O9W O 0.4666(2) 0.6320(4) 0.64163(19) 0.0517(9) Uani 1 1 d D . . . .
H9WA H 0.4314(7) 0.636(8) 0.620(3) 0.11(3) Uiso 1 1 d D . . . .
H9WB H 0.4918(15) 0.685(6) 0.663(3) 0.12(3) Uiso 1 1 d D . . . .
O10W O 0.6182(6) 0.6394(12) 0.8004(7) 0.120(4) Uani 0.5 1 d G . P . .
H10A H 0.6036 0.5927 0.8189 0.180 Uiso 0.5 1 d G U P . .
H10B H 0.6099 0.5952 0.7679 0.180 Uiso 0.5 1 d G U P . .
O16 O 0.478(3) 1.118(7) 0.3232(16) 0.094(8) Uani 0.5 1 d D U P B 1
C13 C 0.4451(7) 1.158(2) 0.2763(7) 0.122(7) Uani 0.5 1 d D . P B 1


_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 O13 1.702(3) . ?
Mo1 O15 1.725(2) . ?
Mo1 O14 1.914(2) . ?
Mo1 O12 1.917(2) . ?
Mo1 O6 2.255(3) 5_666 ?
Mo1 O11 2.275(2) . ?
Mo2 O9 1.701(3) . ?
Mo2 O10 1.711(3) . ?
Mo2 O12 1.921(2) . ?
Mo2 O7 1.945(2) . ?
Mo2 O8 2.282(2) . ?
Mo2 O11 2.294(2) . ?
Mo3 O5 1.691(3) . ?
Mo3 O4 1.742(2) . ?
Mo3 O7 1.925(3) . ?
Mo3 O14 1.974(3) 5_666 ?
Mo3 O6 2.158(2) . ?
Mo3 O8 2.323(2) . ?
Co1 O15 2.082(2) . ?
Co1 O15 2.082(2) 2_655 ?
Co1 O3W 2.100(5) . ?
Co1 O4W 2.107(4) . ?
Co1 N1 2.125(3) . ?
Co1 N1 2.125(3) 2_655 ?
Co2 O1W 2.074(3) . ?
Co2 O3 2.076(3) . ?
Co2 O2W 2.090(3) . ?
Co2 N3 2.109(3) . ?
Co2 O4 2.122(3) . ?
Co2 O1 2.135(3) 7_656 ?
Cr1 O8 1.969(2) 5_666 ?
Cr1 O8 1.969(2) . ?
Cr1 O11 1.972(3) 5_666 ?
Cr1 O11 1.972(3) . ?
Cr1 O6 1.986(2) . ?
Cr1 O6 1.986(2) 5_666 ?
O1 C6 1.222(4) . ?
O1 Co2 2.135(3) 7_656 ?
O2 C12 1.230(4) . ?
O3 C12 1.274(5) . ?
O6 Mo1 2.255(3) 5_666 ?
O14 Mo3 1.974(3) 5_666 ?
N1 C5 1.331(5) . ?
N1 C1 1.348(5) . ?
N2 C6 1.347(5) . ?
N2 C4 1.423(5) . ?
N3 C10 1.343(5) . ?
N3 C11 1.346(5) . ?
C1 C2 1.362(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.386(5) . ?
C6 C7 1.498(5) . ?
C7 C11 1.395(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.369(5) . ?
C9 C10 1.367(6) . ?
C11 C12 1.520(5) . ?
O16 C13 1.1500(10) . ?

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
O13 Mo1 O15 104.81(14) . . ?
O13 Mo1 O14 96.33(12) . . ?
O15 Mo1 O14 100.77(11) . . ?
O13 Mo1 O12 100.85(12) . . ?
O15 Mo1 O12 96.11(11) . . ?
O14 Mo1 O12 151.93(11) . . ?
O13 Mo1 O6 157.33(11) . 5_666 ?
O15 Mo1 O6 96.29(12) . 5_666 ?
O14 Mo1 O6 71.27(10) . 5_666 ?
O12 Mo1 O6 84.79(10) . 5_666 ?
O13 Mo1 O11 89.48(11) . . ?
O15 Mo1 O11 163.28(11) . . ?
O14 Mo1 O11 85.94(10) . . ?
O12 Mo1 O11 72.29(9) . . ?
O6 Mo1 O11 71.18(9) 5_666 . ?
O9 Mo2 O10 105.54(14) . . ?
O9 Mo2 O12 95.42(12) . . ?
O10 Mo2 O12 101.88(12) . . ?
O9 Mo2 O7 102.22(12) . . ?
O10 Mo2 O7 96.66(12) . . ?
O12 Mo2 O7 149.92(11) . . ?
O9 Mo2 O8 92.51(12) . . ?
O10 Mo2 O8 160.58(11) . . ?
O12 Mo2 O8 83.09(10) . . ?
O7 Mo2 O8 72.08(10) . . ?
O9 Mo2 O11 159.44(12) . . ?
O10 Mo2 O11 93.06(11) . . ?
O12 Mo2 O11 71.77(9) . . ?
O7 Mo2 O11 83.86(9) . . ?
O8 Mo2 O11 70.45(9) . . ?
O5 Mo3 O4 105.36(13) . . ?
O5 Mo3 O7 97.51(12) . . ?
O4 Mo3 O7 102.33(12) . . ?
O5 Mo3 O14 102.45(13) . 5_666 ?
O4 Mo3 O14 89.29(12) . 5_666 ?
O7 Mo3 O14 153.34(11) . 5_666 ?
O5 Mo3 O6 96.59(12) . . ?
O4 Mo3 O6 154.07(11) . . ?
O7 Mo3 O6 88.05(10) . . ?
O14 Mo3 O6 72.37(10) 5_666 . ?
O5 Mo3 O8 163.60(11) . . ?
O4 Mo3 O8 89.17(10) . . ?
O7 Mo3 O8 71.48(10) . . ?
O14 Mo3 O8 84.97(10) 5_666 . ?
O6 Mo3 O8 71.48(8) . . ?
O15 Co1 O15 172.50(16) . 2_655 ?
O15 Co1 O3W 86.25(8) . . ?
O15 Co1 O3W 86.25(8) 2_655 . ?
O15 Co1 O4W 93.75(8) . . ?
O15 Co1 O4W 93.75(8) 2_655 . ?
O3W Co1 O4W 180.0 . . ?
O15 Co1 N1 91.33(11) . . ?
O15 Co1 N1 88.91(11) 2_655 . ?
O3W Co1 N1 91.85(10) . . ?
O4W Co1 N1 88.15(10) . . ?
O15 Co1 N1 88.91(11) . 2_655 ?
O15 Co1 N1 91.33(11) 2_655 2_655 ?
O3W Co1 N1 91.85(10) . 2_655 ?
O4W Co1 N1 88.15(10) . 2_655 ?
N1 Co1 N1 176.29(19) . 2_655 ?
O1W Co2 O3 173.75(12) . . ?
O1W Co2 O2W 92.06(12) . . ?
O3 Co2 O2W 93.50(11) . . ?
O1W Co2 N3 95.84(13) . . ?
O3 Co2 N3 78.38(11) . . ?
O2W Co2 N3 170.80(12) . . ?
O1W Co2 O4 92.36(11) . . ?
O3 Co2 O4 90.55(10) . . ?
O2W Co2 O4 89.28(11) . . ?
N3 Co2 O4 95.07(12) . . ?
O1W Co2 O1 83.42(12) . 7_656 ?
O3 Co2 O1 94.44(11) . 7_656 ?
O2W Co2 O1 83.02(11) . 7_656 ?
N3 Co2 O1 93.21(12) . 7_656 ?
O4 Co2 O1 171.05(11) . 7_656 ?
O8 Cr1 O8 180.00(15) 5_666 . ?
O8 Cr1 O11 84.12(10) 5_666 5_666 ?
O8 Cr1 O11 95.88(10) . 5_666 ?
O8 Cr1 O11 95.88(10) 5_666 . ?
O8 Cr1 O11 84.12(10) . . ?
O11 Cr1 O11 180.0 5_666 . ?
O8 Cr1 O6 96.98(10) 5_666 . ?
O8 Cr1 O6 83.02(10) . . ?
O11 Cr1 O6 83.53(10) 5_666 . ?
O11 Cr1 O6 96.47(10) . . ?
O8 Cr1 O6 83.02(10) 5_666 5_666 ?
O8 Cr1 O6 96.98(10) . 5_666 ?
O11 Cr1 O6 96.47(10) 5_666 5_666 ?
O11 Cr1 O6 83.53(10) . 5_666 ?
O6 Cr1 O6 180.0 . 5_666 ?
C6 O1 Co2 142.8(3) . 7_656 ?
C12 O3 Co2 117.3(2) . . ?
Mo3 O4 Co2 142.39(15) . . ?
Cr1 O6 Mo3 105.35(10) . . ?
Cr1 O6 Mo1 102.75(11) . 5_666 ?
Mo3 O6 Mo1 96.64(10) . 5_666 ?
Mo3 O7 Mo2 120.10(13) . . ?
Cr1 O8 Mo2 102.98(11) . . ?
Cr1 O8 Mo3 100.09(9) . . ?
Mo2 O8 Mo3 93.46(9) . . ?
Cr1 O11 Mo1 102.48(10) . . ?
Cr1 O11 Mo2 102.45(10) . . ?
Mo1 O11 Mo2 92.41(8) . . ?
Mo1 O12 Mo2 118.51(12) . . ?
Mo1 O14 Mo3 115.99(13) . 5_666 ?
Mo1 O15 Co1 171.00(18) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Co1 120.3(3) . . ?
C1 N1 Co1 122.2(3) . . ?
C6 N2 C4 121.9(3) . . ?
C10 N3 C11 118.6(3) . . ?
C10 N3 Co2 128.1(3) . . ?
C11 N3 Co2 113.2(2) . . ?
N1 C1 C2 123.0(4) . . ?
C1 C2 C3 119.7(4) . . ?
C4 C3 C2 117.7(4) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 N2 121.7(3) . . ?
C5 C4 N2 118.8(4) . . ?
N1 C5 C4 122.8(4) . . ?
O1 C6 N2 121.9(4) . . ?
O1 C6 C7 123.5(4) . . ?
N2 C6 C7 114.4(3) . . ?
C11 C7 C8 118.3(4) . . ?
C11 C7 C6 123.0(3) . . ?
C8 C7 C6 118.6(3) . . ?
C9 C8 C7 118.9(4) . . ?
C10 C9 C8 119.8(4) . . ?
N3 C10 C9 122.5(4) . . ?
N3 C11 C7 121.8(3) . . ?
N3 C11 C12 115.6(3) . . ?
C7 C11 C12 122.6(3) . . ?
O2 C12 O3 125.9(3) . . ?
O2 C12 C11 118.8(3) . . ?
O3 C12 C11 115.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mo3 O4 Co2 132.7(2) . . . . ?
O7 Mo3 O4 Co2 -125.8(2) . . . . ?
O14 Mo3 O4 Co2 30.0(2) 5_666 . . . ?
O6 Mo3 O4 Co2 -14.1(4) . . . . ?
O8 Mo3 O4 Co2 -55.0(2) . . . . ?
C5 N1 C1 C2 2.7(6) . . . . ?
Co1 N1 C1 C2 -174.4(3) . . . . ?
N1 C1 C2 C3 -1.7(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 N2 -176.7(4) . . . . ?
C6 N2 C4 C3 -63.2(6) . . . . ?
C6 N2 C4 C5 117.7(4) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
Co1 N1 C5 C4 176.1(3) . . . . ?
C3 C4 C5 N1 -1.5(6) . . . . ?
N2 C4 C5 N1 177.7(4) . . . . ?
Co2 O1 C6 N2 -164.6(3) 7_656 . . . ?
Co2 O1 C6 C7 20.2(7) 7_656 . . . ?
C4 N2 C6 O1 5.6(6) . . . . ?
C4 N2 C6 C7 -178.7(3) . . . . ?
O1 C6 C7 C11 -102.5(5) . . . . ?
N2 C6 C7 C11 81.9(5) . . . . ?
O1 C6 C7 C8 78.1(5) . . . . ?
N2 C6 C7 C8 -97.5(4) . . . . ?
C11 C7 C8 C9 -0.5(6) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C11 N3 C10 C9 -1.4(6) . . . . ?
Co2 N3 C10 C9 175.4(3) . . . . ?
C8 C9 C10 N3 1.7(7) . . . . ?
C10 N3 C11 C7 0.2(6) . . . . ?
Co2 N3 C11 C7 -177.1(3) . . . . ?
C10 N3 C11 C12 -179.5(3) . . . . ?
Co2 N3 C11 C12 3.3(4) . . . . ?
C8 C7 C11 N3 0.8(6) . . . . ?
C6 C7 C11 N3 -178.6(4) . . . . ?
C8 C7 C11 C12 -179.6(4) . . . . ?
C6 C7 C11 C12 1.0(6) . . . . ?
Co2 O3 C12 O2 175.3(3) . . . . ?
Co2 O3 C12 C11 -5.3(4) . . . . ?
N3 C11 C12 O2 -179.3(4) . . . . ?
C7 C11 C12 O2 1.1(6) . . . . ?
N3 C11 C12 O3 1.2(5) . . . . ?
C7 C11 C12 O3 -178.4(3) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1540682'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_audit_creation_date             2017-10-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cr H5 Mo6 O24, C31 H38 Cu3 N8 O12, C H2 O, 4(H2 O)'
_chemical_formula_sum            'C32 H53 Cr Cu3 Mo6 N8 O41'
_chemical_formula_weight         2024.08
_chemical_melting_point          ?
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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.624(2)
_cell_length_b                   13.716(4)
_cell_length_c                   14.061(3)
_cell_angle_alpha                61.168(4)
_cell_angle_beta                 70.680(5)
_cell_angle_gamma                88.297(5)
_cell_volume                     1515.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0690 before and 0.0432 after correction. The Ratio of minimum to maximum transmission is 0.6975. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8589
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4327
_reflns_number_total             5309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5309
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H17B-C17
 0.93 with sigma of 0.02
 H17A-C17
 0.93 with sigma of 0.02
 H5WA-H8
 2.13 with sigma of 0.02
 C14-N4 \\sim N4-C15 \\sim C15A-N14 \\sim N14-C14A
 with sigma of 0.02
 C13-O1F \\sim O1F-C13A
 with sigma of 0.02
 H16B-O1A \\sim H17A-O2A
 with sigma of 0.02
 H17B-O2A \\sim H16A-O1A
 with sigma of 0.02
 H17A-H17B \\sim H16A-H16B
 with sigma of 0.02
3. Rigid bond restraints
 O1A, O2W, C16, C17, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C14A \\sim C14: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C16 \\sim O1A \\sim C17 \\sim O2A \\sim O2W: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O2W \\sim O1A \\sim C16 \\sim O2A \\sim C17: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 N4, C13, H13, N14, C15, H15A, H15B, C14, H14A, H14B, H14C, C14A, H14D, H14E,
 H14F, C13A, H13A, C15A, H15D, H15E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N14)=Sof(C13A)=Sof(H13A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(N4)=Sof(C13)=Sof(H13)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
 Fixed Sof: H5(0.83333) H7(0.83333) H8(0.83333) O1A(0.5) O2W(0.5) H2WA(0.5)
 H2WB(0.5) C16(0.5) H16A(0.5) H16B(0.5) O2A(0.5) C17(0.5) H17A(0.5) H17B(0.5)
7.a Free rotating group:
 O4W(H4WA,H4WB), O5W(H5WA,H5WB)
7.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
7.c Ternary CH refined with riding coordinates:
 O5(H5), O7(H7), O8(H8)
7.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C2(H2A), C1(H1), C12(H12), C11(H11), C10(H10), C9(H9),
 C13(H13), C13A(H13A)
7.e X=CH2 refined with riding coordinates:
 C16(H16A,H16B)
7.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52045(6) 0.25363(5) 1.00746(5) 0.02861(19) Uani 1 1 d . . . . .
Mo2 Mo 0.37196(6) 0.45127(4) 0.83218(4) 0.02636(19) Uani 1 1 d . . . . .
Mo3 Mo 0.35175(6) 0.69753(5) 0.82075(5) 0.02735(19) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.5000 1.0000 0.0208(3) Uani 1 2 d S T P . .
O1 O 0.6302(6) 0.2381(4) 0.8938(5) 0.0431(12) Uani 1 1 d . . . . .
O2 O 0.4328(6) 0.1228(4) 1.1188(4) 0.0436(12) Uani 1 1 d . . . . .
O3 O 0.3526(5) 0.3064(4) 0.9631(4) 0.0318(10) Uani 1 1 d . . . . .
O4 O 0.4767(6) 0.4347(4) 0.7176(4) 0.0401(12) Uani 1 1 d . . . . .
O5 O 0.5754(5) 0.4468(4) 0.8882(4) 0.0269(9) Uani 1 1 d . . . . .
H5 H 0.6749 0.4803 0.8279 0.032 Uiso 0.8333 1 calc R . . . .
O16 O 0.1925(5) 0.4457(4) 0.8368(4) 0.0405(11) Uani 1 1 d . . . . .
O7 O 0.3198(4) 0.5112(3) 0.9622(3) 0.0241(9) Uani 1 1 d . . . . .
H7 H 0.2237 0.4793 1.0271 0.029 Uiso 0.8333 1 calc R . . . .
O8 O 0.5533(5) 0.6632(4) 0.8805(4) 0.0269(9) Uani 1 1 d . . . . .
H8 H 0.6535 0.6900 0.8205 0.032 Uiso 0.8333 1 calc DR . . . .
O9 O 0.4357(5) 0.6131(4) 0.7473(4) 0.0314(10) Uani 1 1 d . . . . .
O10 O 0.4319(6) 0.8290(4) 0.7031(4) 0.0393(11) Uani 1 1 d . . . . .
O11 O 0.3146(5) 0.7230(4) 0.9500(4) 0.0320(10) Uani 1 1 d . . . . .
O12 O 0.1711(5) 0.6845(4) 0.8317(5) 0.0430(12) Uani 1 1 d . . . . .
Cu1 Cu 0.90028(10) 0.30619(7) 0.77156(7) 0.0368(2) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 1.0000 0.5000 0.0360(3) Uani 1 2 d S T P . .
O1W O 0.9474(5) 0.2923(4) 0.9025(4) 0.0396(11) Uani 1 1 d . . . . .
H1WA H 1.0231 0.3434 0.8782 0.059 Uiso 1 1 d GR . . . .
H1WB H 0.8961 0.2614 0.9825 0.059 Uiso 1 1 d GR . . . .
O1A O 0.724(5) 0.984(4) 0.493(5) 0.040(4) Uani 0.5 1 d D U . A 2
O1F O 0.9033(7) 0.1471(5) 0.8218(6) 0.0559(14) Uani 1 1 d D . . . .
O2W O 0.706(5) 0.988(4) 0.488(5) 0.042(5) Uani 0.5 1 d . U . A 3
H2WA H 0.7154 0.9201 0.5331 0.063 Uiso 0.5 1 d GR . . A 3
H2WB H 0.7339 1.0268 0.5138 0.063 Uiso 0.5 1 d GR . . A 3
O13 O 0.8664(6) 0.4606(4) 0.7283(4) 0.0380(11) Uani 1 1 d . . . . .
O14 O 0.8189(6) 0.6134(5) 0.5911(5) 0.0467(13) Uani 1 1 d . . . . .
O15 O 0.8307(6) 0.6685(4) 0.3207(4) 0.0416(12) Uani 1 1 d . . . . .
N1 N 0.8534(6) 0.3413(5) 0.6329(5) 0.0338(12) Uani 1 1 d . . . . .
N2 N 0.6187(6) 0.6253(5) 0.4729(5) 0.0311(12) Uani 1 1 d . . . . .
H2 H 0.5607 0.5727 0.5399 0.037 Uiso 1 1 calc R . . . .
N3 N 0.5124(6) 0.8976(5) 0.4327(5) 0.0328(12) Uani 1 1 d . . . . .
N4 N 1.0008(11) -0.0111(9) 0.8608(11) 0.067(3) Uani 0.742(13) 1 d D U . B 1
C6 C 0.8193(7) 0.4454(6) 0.5807(6) 0.0327(14) Uani 1 1 d . . . . .
C4 C 0.7806(7) 0.4867(5) 0.4830(6) 0.0305(14) Uani 1 1 d . . . . .
C3 C 0.7833(8) 0.4156(6) 0.4365(6) 0.0395(16) Uani 1 1 d . . . . .
H3 H 0.7621 0.4403 0.3692 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8178(9) 0.3090(7) 0.4917(7) 0.0444(18) Uani 1 1 d . . . . .
H2A H 0.8176 0.2607 0.4628 0.053 Uiso 1 1 calc R . . . .
C1 C 0.8518(8) 0.2744(6) 0.5878(6) 0.0368(16) Uani 1 1 d . . . . .
H1 H 0.8749 0.2021 0.6240 0.044 Uiso 1 1 calc R . . . .
C7 C 0.8345(7) 0.5151(6) 0.6348(6) 0.0315(14) Uani 1 1 d . . . . .
C5 C 0.7460(7) 0.6035(6) 0.4190(5) 0.0306(14) Uani 1 1 d . . . . .
C8 C 0.5748(7) 0.7347(5) 0.4225(6) 0.0321(14) Uani 1 1 d . . . . .
C12 C 0.5575(7) 0.7973(6) 0.4754(6) 0.0326(14) Uani 1 1 d . . . . .
H12 H 0.5777 0.7695 0.5434 0.039 Uiso 1 1 calc R . . . .
C11 C 0.4808(9) 0.9354(6) 0.3348(6) 0.0403(17) Uani 1 1 d . . . . .
H11 H 0.4435 1.0031 0.3071 0.048 Uiso 1 1 calc R . . . .
C10 C 0.5010(10) 0.8792(6) 0.2756(6) 0.0469(19) Uani 1 1 d . . . . .
H10 H 0.4826 0.9097 0.2066 0.056 Uiso 1 1 calc R . . . .
C9 C 0.5496(9) 0.7750(6) 0.3190(6) 0.0427(18) Uani 1 1 d . . . . .
H9 H 0.5646 0.7342 0.2804 0.051 Uiso 1 1 calc R . . . .
C13 C 1.0027(15) 0.0977(10) 0.8141(12) 0.067(4) Uani 0.742(13) 1 d D U . B 1
H13 H 1.0964 0.1416 0.7683 0.081 Uiso 0.742(13) 1 calc R U . B 1
N14 N 0.867(5) -0.026(3) 0.937(2) 0.076(11) Uani 0.258(13) 1 d D U . B 2
C15 C 1.132(2) -0.0590(17) 0.832(2) 0.169(14) Uani 0.742(13) 1 d D U . B 1
H15A H 1.1075 -0.1186 0.8205 0.253 Uiso 0.742(13) 1 calc GR U . B 1
H15B H 1.1683 -0.0886 0.8953 0.253 Uiso 0.742(13) 1 calc GR U . B 1
H15C H 1.2067 -0.0019 0.7627 0.253 Uiso 0.742(13) 1 calc GR . . B 1
C16 C 0.799(2) 1.0651(19) 0.4330(19) 0.069(4) Uani 0.5 1 d . U . A 2
H16A H 0.7609 1.1293 0.3927 0.083 Uiso 0.5 1 calc DR . . A 2
H16B H 0.8993 1.0694 0.4222 0.083 Uiso 0.5 1 calc DR . . A 2
O2A O 0.9390(16) 1.0815(15) 0.4287(15) 0.096(4) Uani 0.5 1 d D U . C -1
C17 C 0.928(2) 1.1609(19) 0.3476(19) 0.071(4) Uani 0.5 1 d D U . C -1
O4W O 0.0822(6) 0.4268(6) 1.1549(5) 0.0601(17) Uani 1 1 d . . . . .
H4WA H 0.0657 0.4242 1.2195 0.090 Uiso 1 1 d G . . . .
H4WB H 0.0349 0.3683 1.1669 0.090 Uiso 1 1 d G . . . .
O5W O 0.7863(7) 0.7776(6) 0.6618(6) 0.0673(18) Uani 1 1 d . . . . .
H5WA H 0.8661 0.7556 0.6865 0.101 Uiso 1 1 d DG . . . .
H5WB H 0.7647 0.7221 0.6497 0.101 Uiso 1 1 d G . . . .
C14 C 0.866(2) -0.078(2) 0.958(2) 0.082(9) Uani 0.49(3) 1 d D U . B 1
H14A H 0.8865 -0.1129 1.0288 0.123 Uiso 0.49(3) 1 calc GR U . B 1
H14B H 0.8296 -0.1351 0.9475 0.123 Uiso 0.49(3) 1 calc GR U . B 1
H14C H 0.7918 -0.0303 0.9628 0.123 Uiso 0.49(3) 1 calc GR U . B 1
C14A C 0.921(5) -0.071(2) 0.861(3) 0.142(15) Uani 0.51(3) 1 d D U . B 2
H14D H 0.8614 -0.0544 0.8137 0.213 Uiso 0.51(3) 1 calc GR U . B 2
H14E H 0.9155 -0.1510 0.9060 0.213 Uiso 0.51(3) 1 calc GR U . B 2
H14F H 1.0229 -0.0371 0.8116 0.213 Uiso 0.51(3) 1 calc GR U . B 2
C13A C 0.857(3) 0.066(2) 0.909(2) 0.056(9) Uani 0.258(13) 1 d D U . B 2
H13A H 0.7992 0.0768 0.9701 0.067 Uiso 0.258(13) 1 calc R U . B 2
C15A C 0.800(4) -0.115(3) 1.054(2) 0.078(11) Uani 0.258(13) 1 d D U . B 2
H15D H 0.6937 -0.1237 1.0760 0.117 Uiso 0.258(13) 1 calc GR U . B 2
H15E H 0.8277 -0.0975 1.1044 0.117 Uiso 0.258(13) 1 calc GR U . B 2
H15F H 0.8338 -0.1838 1.0607 0.117 Uiso 0.258(13) 1 calc GR . . B 2
H17A H 0.987(7) 1.168(7) 0.278(4) 0.117 Uiso 0.5 1 d DR . . D -1
H17B H 0.838(11) 1.185(14) 0.360(6) 0.117 Uiso 0.5 1 d DR . . E -1


_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 O1 1.706(5) . ?
Mo1 O2 1.699(5) . ?
Mo1 O3 1.919(4) . ?
Mo1 O5 2.307(4) . ?
Mo1 O8 2.287(4) 2_667 ?
Mo1 O11 1.955(4) 2_667 ?
Mo2 O3 1.908(4) . ?
Mo2 O4 1.712(5) . ?
Mo2 O5 2.329(4) . ?
Mo2 O16 1.710(5) . ?
Mo2 O7 2.256(4) . ?
Mo2 O9 1.942(5) . ?
Mo3 O7 2.306(4) . ?
Mo3 O8 2.309(4) . ?
Mo3 O9 1.899(4) . ?
Mo3 O10 1.716(5) . ?
Mo3 O11 1.931(4) . ?
Mo3 O12 1.701(5) . ?
Cr1 O5 1.962(4) . ?
Cr1 O5 1.962(4) 2_667 ?
Cr1 O7 1.957(4) 2_667 ?
Cr1 O7 1.957(4) . ?
Cr1 O8 1.992(4) 2_667 ?
Cr1 O8 1.992(4) . ?
O8 Mo1 2.287(4) 2_667 ?
O11 Mo1 1.955(4) 2_667 ?
Cu1 O1W 1.961(5) . ?
Cu1 O1F 1.945(6) . ?
Cu1 O13 1.951(5) . ?
Cu1 O15 2.429(5) 2_766 ?
Cu1 N1 1.975(6) . ?
Cu2 O1A 2.14(4) 2_676 ?
Cu2 O1A 2.14(4) . ?
Cu2 O2W 1.94(4) . ?
Cu2 O2W 1.94(4) 2_676 ?
Cu2 N3 2.020(5) 2_676 ?
Cu2 N3 2.020(5) . ?
O1A C16 1.10(5) . ?
O1F C13 1.162(12) . ?
O1F C13A 1.14(2) . ?
O13 C7 1.298(8) . ?
O14 C7 1.211(8) . ?
O15 Cu1 2.429(5) 2_766 ?
O15 C5 1.216(8) . ?
N1 C6 1.344(9) . ?
N1 C1 1.347(8) . ?
N2 C5 1.321(8) . ?
N2 C8 1.438(8) . ?
N3 C12 1.335(8) . ?
N3 C11 1.355(8) . ?
N4 C13 1.306(15) . ?
N4 C15 1.430(16) . ?
N4 C14 1.444(17) . ?
C6 C4 1.386(9) . ?
C6 C7 1.517(9) . ?
C4 C3 1.408(9) . ?
C4 C5 1.505(9) . ?
C3 C2 1.378(10) . ?
C2 C1 1.351(10) . ?
C8 C12 1.358(9) . ?
C8 C9 1.390(9) . ?
C11 C10 1.353(10) . ?
C10 C9 1.393(10) . ?
N14 C14A 1.428(19) . ?
N14 C13A 1.14(4) . ?
N14 C15A 1.42(2) . ?
O2A C17 1.17(2) . ?

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
O1 Mo1 O3 102.1(2) . . ?
O1 Mo1 O5 89.7(2) . . ?
O1 Mo1 O8 156.7(2) . 2_667 ?
O1 Mo1 O11 94.9(2) . 2_667 ?
O2 Mo1 O1 107.0(2) . . ?
O2 Mo1 O3 97.4(2) . . ?
O2 Mo1 O5 161.8(2) . . ?
O2 Mo1 O8 94.1(2) . 2_667 ?
O2 Mo1 O11 102.0(2) . 2_667 ?
O3 Mo1 O5 71.59(17) . . ?
O3 Mo1 O8 84.36(17) . 2_667 ?
O3 Mo1 O11 149.13(19) . 2_667 ?
O8 Mo1 O5 70.88(15) 2_667 . ?
O11 Mo1 O5 83.07(17) 2_667 . ?
O11 Mo1 O8 70.58(16) 2_667 2_667 ?
O3 Mo2 O5 71.26(17) . . ?
O3 Mo2 O7 84.54(17) . . ?
O3 Mo2 O9 150.05(18) . . ?
O4 Mo2 O3 102.5(2) . . ?
O4 Mo2 O5 91.7(2) . . ?
O4 Mo2 O7 157.7(2) . . ?
O4 Mo2 O9 93.8(2) . . ?
O16 Mo2 O3 98.7(2) . . ?
O16 Mo2 O4 106.4(2) . . ?
O16 Mo2 O5 161.08(19) . . ?
O16 Mo2 O7 93.21(19) . . ?
O16 Mo2 O9 100.6(2) . . ?
O7 Mo2 O5 70.34(15) . . ?
O9 Mo2 O5 83.42(17) . . ?
O9 Mo2 O7 71.77(16) . . ?
O7 Mo3 O8 69.82(15) . . ?
O9 Mo3 O7 71.30(16) . . ?
O9 Mo3 O8 83.55(17) . . ?
O9 Mo3 O11 148.64(19) . . ?
O10 Mo3 O7 162.1(2) . . ?
O10 Mo3 O8 95.6(2) . . ?
O10 Mo3 O9 97.4(2) . . ?
O10 Mo3 O11 102.2(2) . . ?
O11 Mo3 O7 83.16(17) . . ?
O11 Mo3 O8 70.45(16) . . ?
O12 Mo3 O7 91.3(2) . . ?
O12 Mo3 O8 157.8(2) . . ?
O12 Mo3 O9 101.8(2) . . ?
O12 Mo3 O10 104.9(2) . . ?
O12 Mo3 O11 96.5(2) . . ?
O5 Cr1 O5 180.0 . 2_667 ?
O5 Cr1 O8 84.72(17) 2_667 . ?
O5 Cr1 O8 95.28(18) . . ?
O5 Cr1 O8 84.72(17) . 2_667 ?
O5 Cr1 O8 95.29(18) 2_667 2_667 ?
O7 Cr1 O5 95.25(17) . 2_667 ?
O7 Cr1 O5 95.24(17) 2_667 . ?
O7 Cr1 O5 84.75(17) . . ?
O7 Cr1 O5 84.75(17) 2_667 2_667 ?
O7 Cr1 O7 180.0 2_667 . ?
O7 Cr1 O8 83.96(18) 2_667 2_667 ?
O7 Cr1 O8 83.96(18) . . ?
O7 Cr1 O8 96.04(18) 2_667 . ?
O7 Cr1 O8 96.04(18) . 2_667 ?
O8 Cr1 O8 180.0 . 2_667 ?
Mo2 O3 Mo1 121.3(2) . . ?
Mo1 O5 Mo2 92.00(15) . . ?
Cr1 O5 Mo1 102.31(18) . . ?
Cr1 O5 Mo2 101.08(17) . . ?
Mo2 O7 Mo3 92.88(14) . . ?
Cr1 O7 Mo2 103.82(17) . . ?
Cr1 O7 Mo3 103.73(18) . . ?
Mo1 O8 Mo3 94.40(15) 2_667 . ?
Cr1 O8 Mo1 102.06(17) . 2_667 ?
Cr1 O8 Mo3 102.50(18) . . ?
Mo3 O9 Mo2 118.8(2) . . ?
Mo3 O11 Mo1 120.4(2) . 2_667 ?
O1W Cu1 O15 83.75(19) . 2_766 ?
O1W Cu1 N1 172.5(2) . . ?
O1F Cu1 O1W 92.7(2) . . ?
O1F Cu1 O13 171.8(2) . . ?
O1F Cu1 O15 86.3(2) . 2_766 ?
O1F Cu1 N1 94.8(2) . . ?
O13 Cu1 O1W 89.9(2) . . ?
O13 Cu1 O15 101.79(19) . 2_766 ?
O13 Cu1 N1 82.7(2) . . ?
N1 Cu1 O15 96.5(2) . 2_766 ?
O1A Cu2 O1A 180(3) . 2_676 ?
O2W Cu2 O2W 180.0 . 2_676 ?
O2W Cu2 N3 88(2) . . ?
O2W Cu2 N3 92(2) 2_676 . ?
O2W Cu2 N3 88(2) 2_676 2_676 ?
O2W Cu2 N3 92(2) . 2_676 ?
N3 Cu2 O1A 91(2) 2_676 . ?
N3 Cu2 O1A 89(2) . . ?
N3 Cu2 O1A 91(2) . 2_676 ?
N3 Cu2 O1A 89(2) 2_676 2_676 ?
N3 Cu2 N3 180.0 . 2_676 ?
C16 O1A Cu2 112(3) . . ?
C13 O1F Cu1 130.7(8) . . ?
C13A O1F Cu1 134.3(17) . . ?
C7 O13 Cu1 115.7(4) . . ?
C5 O15 Cu1 131.8(4) . 2_766 ?
C6 N1 Cu1 113.4(4) . . ?
C6 N1 C1 118.8(6) . . ?
C1 N1 Cu1 127.8(5) . . ?
C5 N2 C8 121.7(5) . . ?
C12 N3 Cu2 123.8(4) . . ?
C12 N3 C11 118.0(5) . . ?
C11 N3 Cu2 118.1(4) . . ?
C13 N4 C15 122.2(13) . . ?
C13 N4 C14 114.5(15) . . ?
C15 N4 C14 122.3(16) . . ?
N1 C6 C4 122.9(6) . . ?
N1 C6 C7 113.8(6) . . ?
C4 C6 C7 123.3(6) . . ?
C6 C4 C3 117.0(6) . . ?
C6 C4 C5 125.1(6) . . ?
C3 C4 C5 117.8(6) . . ?
C2 C3 C4 119.2(7) . . ?
C1 C2 C3 120.2(7) . . ?
N1 C1 C2 121.9(7) . . ?
O13 C7 C6 114.2(6) . . ?
O14 C7 O13 124.9(6) . . ?
O14 C7 C6 120.9(6) . . ?
O15 C5 N2 124.7(6) . . ?
O15 C5 C4 118.9(6) . . ?
N2 C5 C4 116.2(6) . . ?
C12 C8 N2 120.6(6) . . ?
C12 C8 C9 120.6(6) . . ?
C9 C8 N2 118.8(6) . . ?
N3 C12 C8 122.0(6) . . ?
C10 C11 N3 122.9(6) . . ?
C11 C10 C9 119.3(6) . . ?
C8 C9 C10 117.1(6) . . ?
O1F C13 N4 128.9(13) . . ?
C13A N14 C14A 126(3) . . ?
C13A N14 C15A 123(3) . . ?
C15A N14 C14A 110(3) . . ?
N14 C13A O1F 133(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Mo3 O9 Mo2 20.3(2) . . . . ?
O8 Mo3 O9 Mo2 91.2(2) . . . . ?
O10 Mo3 O9 Mo2 -174.0(3) . . . . ?
O11 Mo3 O9 Mo2 57.5(5) . . . . ?
O12 Mo3 O9 Mo2 -67.0(3) . . . . ?
Cu1 O1F C13 N4 171.1(12) . . . . ?
Cu1 O1F C13A N14 -175(4) . . . . ?
Cu1 O13 C7 O14 -175.4(5) . . . . ?
Cu1 O13 C7 C6 4.0(7) . . . . ?
Cu1 O15 C5 N2 150.2(5) 2_766 . . . ?
Cu1 O15 C5 C4 -34.0(9) 2_766 . . . ?
Cu1 N1 C6 C4 -179.0(5) . . . . ?
Cu1 N1 C6 C7 3.9(7) . . . . ?
Cu1 N1 C1 C2 -179.9(6) . . . . ?
Cu2 N3 C12 C8 -175.0(5) . . . . ?
Cu2 N3 C11 C10 172.7(7) . . . . ?
N1 C6 C4 C3 -2.2(10) . . . . ?
N1 C6 C4 C5 -178.0(6) . . . . ?
N1 C6 C7 O13 -5.3(9) . . . . ?
N1 C6 C7 O14 174.1(6) . . . . ?
N2 C8 C12 N3 -177.9(6) . . . . ?
N2 C8 C9 C10 177.3(7) . . . . ?
N3 C11 C10 C9 3.2(13) . . . . ?
C6 N1 C1 C2 0.4(11) . . . . ?
C6 C4 C3 C2 2.5(10) . . . . ?
C6 C4 C5 O15 112.7(7) . . . . ?
C6 C4 C5 N2 -71.1(8) . . . . ?
C4 C6 C7 O13 177.7(6) . . . . ?
C4 C6 C7 O14 -3.0(10) . . . . ?
C4 C3 C2 C1 -1.5(11) . . . . ?
C3 C4 C5 O15 -63.1(9) . . . . ?
C3 C4 C5 N2 113.1(7) . . . . ?
C3 C2 C1 N1 0.0(12) . . . . ?
C1 N1 C6 C4 0.8(10) . . . . ?
C1 N1 C6 C7 -176.3(6) . . . . ?
C7 C6 C4 C3 174.6(6) . . . . ?
C7 C6 C4 C5 -1.2(10) . . . . ?
C5 N2 C8 C12 -116.7(7) . . . . ?
C5 N2 C8 C9 63.7(9) . . . . ?
C5 C4 C3 C2 178.6(6) . . . . ?
C8 N2 C5 O15 -5.9(10) . . . . ?
C8 N2 C5 C4 178.1(6) . . . . ?
C12 N3 C11 C10 -3.8(12) . . . . ?
C12 C8 C9 C10 -2.4(11) . . . . ?
C11 N3 C12 C8 1.3(10) . . . . ?
C11 C10 C9 C8 0.0(12) . . . . ?
C9 C8 C12 N3 1.8(11) . . . . ?
C15 N4 C13 O1F 173(2) . . . . ?
C14 N4 C13 O1F -19(3) . . . . ?
C14A N14 C13A O1F -14(8) . . . . ?
C15A N14 C13A O1F 179(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1540699'
_audit_update_record             
;
2017-11-10 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_3                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check 
RESPONSE: The hydrogen atoms associated with the solvate water molecule could not be located in the e-map.
;
_vrf_PLAT430_3                   
;
PROBLEM: Short Inter D...A Contact  O5W    ..  O8W     ..       2.73 Ang.  
RESPONSE: There should be a strong hydrogen bond between the two atoms.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H52 Cl Cr Cu3 Mo6 N6 O45'
_chemical_formula_weight         1998.42

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'
Cl Cl 0.1484 0.1585 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   26.323(2)
_cell_length_b                   9.8415(9)
_cell_length_c                   25.627(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.9220(10)
_cell_angle_gamma                90
_cell_volume                     5865.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_F_000             3912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.638
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0491 before and 0.0362 after correction. The Ratio of minimum to maximum transmission is 0.8610. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16311
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         25.844
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5652
_reflns_number_gt                4118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+11.3172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5652
_refine_ls_number_parameters     412
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50190(2) 0.73479(5) 0.40692(2) 0.02515(14) Uani 1 1 d . . . . .
Mo2 Mo 0.61569(2) 0.69709(5) 0.53807(2) 0.02482(14) Uani 1 1 d . . . . .
Mo3 Mo 0.61282(2) 0.46566(5) 0.63277(2) 0.02457(14) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.73031(11) 0.2500 0.0305(3) Uani 1 2 d S T P . .
Cu2 Cu 0.71451(3) 0.22661(8) 0.60932(3) 0.03118(19) Uani 1 1 d . . . . .
Cr1 Cr 0.5000 0.5000 0.5000 0.0180(3) Uani 1 2 d S . P . .
Cl1 Cl 0.5000 0.9623(3) 0.2500 0.0716(9) Uani 1 2 d S T P . .
O1 O 0.76073(19) 0.4810(5) 0.41852(19) 0.0423(11) Uani 1 1 d . . . . .
O1W O 0.5000 0.5200(7) 0.2500 0.0560(19) Uani 1 2 d S T P . .
H1WA H 0.5358 0.4851 0.2673 0.084 Uiso 0.5 1 d R U P . .
H1WB H 0.4855 0.4851 0.2133 0.084 Uiso 0.5 1 d R U P . .
O2 O 0.65483(18) 0.3667(5) 0.44625(19) 0.0404(11) Uani 1 1 d . . . . .
O2W O 0.77066(19) 0.1780(5) 0.69056(19) 0.0473(12) Uani 1 1 d . . . . .
H2WA H 0.7923 0.2468 0.7077 0.071 Uiso 1 1 d R U . . .
H2WB H 0.7943 0.1178 0.6903 0.071 Uiso 1 1 d R U . . .
O3 O 0.65894(16) 0.2758(4) 0.52770(18) 0.0309(10) Uani 1 1 d . . . . .
O3W O 0.65715(16) 0.1104(4) 0.61701(18) 0.0341(10) Uani 1 1 d . . . . .
H3WA H 0.6442 0.0488 0.5895 0.051 Uiso 1 1 d R U . . .
H3WB H 0.6269 0.1576 0.6099 0.051 Uiso 1 1 d R U . . .
O4 O 0.68018(16) 0.4098(4) 0.64761(17) 0.0345(10) Uani 1 1 d . . . . .
O5 O 0.61588(19) 0.4935(4) 0.69925(18) 0.0391(11) Uani 1 1 d . . . . .
O6 O 0.61548(16) 0.6522(4) 0.61158(16) 0.0276(9) Uani 1 1 d . . . . .
O7 O 0.51630(15) 0.4905(4) 0.58329(15) 0.0216(8) Uani 1 1 d . . . . .
H7 H 0.4988 0.5594 0.5975 0.026 Uiso 1 1 calc R U . . .
O8 O 0.68201(16) 0.6420(5) 0.55081(18) 0.0388(11) Uani 1 1 d . . . . .
O9 O 0.62111(19) 0.8682(4) 0.5473(2) 0.0418(11) Uani 1 1 d . . . . .
O10 O 0.58048(16) 0.6813(4) 0.45312(16) 0.0274(9) Uani 1 1 d . . . . .
O11 O 0.51735(16) 0.6954(4) 0.50079(16) 0.0238(8) Uani 1 1 d . . . . .
H11 H 0.5003 0.7585 0.5178 0.029 Uiso 1 1 calc R U . . .
O12 O 0.41666(14) 0.5242(4) 0.46738(15) 0.0211(8) Uani 1 1 d . . . . .
H12 H 0.4026 0.5936 0.4849 0.025 Uiso 1 1 calc R U . . .
O13 O 0.50645(19) 0.9057(4) 0.4167(2) 0.0421(11) Uani 1 1 d . . . . .
O14 O 0.42230(16) 0.7149(4) 0.38771(17) 0.0266(9) Uani 1 1 d . . . . .
O15 O 0.49767(17) 0.7072(5) 0.33950(17) 0.0365(10) Uani 1 1 d . . . . .
N1 N 0.5863(2) 0.7281(5) 0.2933(2) 0.0320(12) Uani 1 1 d . . . . .
N2 N 0.7039(2) 0.6231(5) 0.4362(2) 0.0328(12) Uani 1 1 d . . . . .
H2 H 0.6955 0.6558 0.4624 0.039 Uiso 1 1 calc R U . . .
N3 N 0.7665(2) 0.3464(5) 0.5923(2) 0.0290(11) Uani 1 1 d . . . . .
C1 C 0.6161(2) 0.6769(6) 0.3483(3) 0.0303(14) Uani 1 1 d . . . . .
H1 H 0.5960 0.6422 0.3670 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6162(3) 0.7769(7) 0.2672(3) 0.0372(16) Uani 1 1 d . . . . .
H2A H 0.5961 0.8143 0.2296 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6752(3) 0.7743(7) 0.2934(3) 0.0426(17) Uani 1 1 d . . . . .
H3 H 0.6943 0.8073 0.2733 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7056(3) 0.7225(7) 0.3495(3) 0.0356(15) Uani 1 1 d . . . . .
H4 H 0.7456 0.7198 0.3680 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6754(2) 0.6743(6) 0.3779(2) 0.0269(13) Uani 1 1 d . . . . .
C6 C 0.7438(2) 0.5246(6) 0.4518(3) 0.0295(14) Uani 1 1 d . . . . .
C7 C 0.7697(2) 0.4753(6) 0.5147(3) 0.0281(13) Uani 1 1 d . . . . .
C8 C 0.8264(3) 0.5096(6) 0.5527(3) 0.0373(15) Uani 1 1 d . . . . .
H8 H 0.8472 0.5626 0.5394 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8513(3) 0.4655(7) 0.6095(3) 0.0418(16) Uani 1 1 d . . . . .
H9 H 0.8890 0.4896 0.6355 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8203(3) 0.3845(7) 0.6285(3) 0.0393(16) Uani 1 1 d . . . . .
H10 H 0.8375 0.3558 0.6676 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7411(2) 0.3918(6) 0.5359(2) 0.0264(13) Uani 1 1 d . . . . .
C12 C 0.6802(2) 0.3415(6) 0.4993(3) 0.0285(13) Uani 1 1 d . . . . .
O4W O 0.7376(3) -0.0136(7) 0.7367(3) 0.093(2) Uani 1 1 d G . . . .
H4WA H 0.7667 -0.0477 0.7660 0.140 Uiso 1 1 d G U . . .
H4WB H 0.7125 -0.0750 0.7198 0.140 Uiso 1 1 d G U . . .
O5W O 0.6425(4) -0.1741(8) 0.7052(3) 0.127(3) Uani 1 1 d . . . . .
O6W O 0.6127(6) 0.6291(15) 0.7957(7) 0.107(5) Uani 0.5 1 d . . P . .
O7W O 0.4644(3) 0.6344(6) 0.6333(3) 0.0750(18) Uani 1 1 d G . . . .
H7WA H 0.4323 0.6596 0.6052 0.113 Uiso 1 1 d G U . . .
H7WB H 0.4807 0.7078 0.6504 0.113 Uiso 1 1 d G U . . .
O8W O 0.5294(6) 0.8766(12) 0.6722(5) 0.091(4) Uani 0.5 1 d . . P . .
O9W O 0.4527(3) 0.8476(7) 0.5296(4) 0.090(2) Uani 1 1 d G . . . .
H9WA H 0.4522 0.9220 0.5462 0.135 Uiso 1 1 d G U . . .
H9WB H 0.4191 0.8134 0.5131 0.135 Uiso 1 1 d G U . . .


_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 O13 1.697(4) . ?
Mo1 O15 1.700(4) . ?
Mo1 O10 1.914(4) . ?
Mo1 O14 1.925(4) . ?
Mo1 O11 2.277(4) . ?
Mo1 O7 2.307(4) 5_666 ?
Mo2 O9 1.697(4) . ?
Mo2 O8 1.707(4) . ?
Mo2 O10 1.932(4) . ?
Mo2 O6 1.937(4) . ?
Mo2 O11 2.302(4) . ?
Mo2 O12 2.319(4) 5_666 ?
Mo3 O5 1.690(4) . ?
Mo3 O4 1.721(4) . ?
Mo3 O6 1.925(4) . ?
Mo3 O14 1.958(4) 5_666 ?
Mo3 O7 2.259(3) . ?
Mo3 O12 2.310(3) 5_666 ?
Cu1 N1 2.007(5) . ?
Cu1 N1 2.007(5) 2_655 ?
Cu1 O1W 2.070(7) . ?
Cu1 Cl1 2.283(3) . ?
Cu1 O15 2.334(4) 2_655 ?
Cu1 O15 2.334(4) . ?
Cu2 O2W 1.966(4) . ?
Cu2 O3 1.971(4) . ?
Cu2 O3W 1.976(4) . ?
Cu2 N3 2.003(5) . ?
Cu2 O1 2.355(4) 7_656 ?
Cu2 O4 2.420(4) . ?
Cr1 O12 1.962(3) . ?
Cr1 O12 1.962(3) 5_666 ?
Cr1 O7 1.973(3) 5_666 ?
Cr1 O7 1.973(3) . ?
Cr1 O11 1.974(4) . ?
Cr1 O11 1.974(4) 5_666 ?
O1 C6 1.211(7) . ?
O1 Cu2 2.355(4) 7_656 ?
O2 C12 1.226(7) . ?
O3 C12 1.282(7) . ?
O7 Mo1 2.307(4) 5_666 ?
O12 Mo3 2.310(3) 5_666 ?
O12 Mo2 2.319(3) 5_666 ?
O14 Mo3 1.958(4) 5_666 ?
N1 C2 1.338(7) . ?
N1 C1 1.350(7) . ?
N2 C6 1.345(7) . ?
N2 C5 1.415(7) . ?
N3 C10 1.333(7) . ?
N3 C11 1.354(7) . ?
C1 C5 1.380(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.375(9) . ?
C4 C5 1.390(8) . ?
C6 C7 1.506(8) . ?
C7 C11 1.388(8) . ?
C7 C8 1.388(8) . ?
C8 C9 1.358(9) . ?
C9 C10 1.381(9) . ?
C11 C12 1.512(8) . ?

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
O13 Mo1 O15 106.0(2) . . ?
O13 Mo1 O10 101.54(19) . . ?
O15 Mo1 O10 97.03(17) . . ?
O13 Mo1 O14 97.55(19) . . ?
O15 Mo1 O14 100.28(18) . . ?
O10 Mo1 O14 149.54(16) . . ?
O13 Mo1 O11 92.71(18) . . ?
O15 Mo1 O11 160.15(18) . . ?
O10 Mo1 O11 72.13(14) . . ?
O14 Mo1 O11 83.53(14) . . ?
O13 Mo1 O7 160.17(17) . 5_666 ?
O15 Mo1 O7 92.24(17) . 5_666 ?
O10 Mo1 O7 83.57(15) . 5_666 ?
O14 Mo1 O7 70.95(14) . 5_666 ?
O11 Mo1 O7 70.43(12) . 5_666 ?
O9 Mo2 O8 106.1(2) . . ?
O9 Mo2 O10 101.63(19) . . ?
O8 Mo2 O10 95.62(18) . . ?
O9 Mo2 O6 97.39(19) . . ?
O8 Mo2 O6 102.12(18) . . ?
O10 Mo2 O6 149.21(16) . . ?
O9 Mo2 O11 94.00(17) . . ?
O8 Mo2 O11 158.08(18) . . ?
O10 Mo2 O11 71.27(14) . . ?
O6 Mo2 O11 83.53(14) . . ?
O9 Mo2 O12 160.87(17) . 5_666 ?
O8 Mo2 O12 91.56(18) . 5_666 ?
O10 Mo2 O12 83.56(15) . 5_666 ?
O6 Mo2 O12 71.12(14) . 5_666 ?
O11 Mo2 O12 70.02(12) . 5_666 ?
O5 Mo3 O4 105.7(2) . . ?
O5 Mo3 O6 97.97(18) . . ?
O4 Mo3 O6 101.39(18) . . ?
O5 Mo3 O14 102.20(19) . 5_666 ?
O4 Mo3 O14 94.43(18) . 5_666 ?
O6 Mo3 O14 149.88(16) . 5_666 ?
O5 Mo3 O7 93.36(17) . . ?
O4 Mo3 O7 158.48(16) . . ?
O6 Mo3 O7 85.32(14) . . ?
O14 Mo3 O7 71.47(14) 5_666 . ?
O5 Mo3 O12 161.07(17) . 5_666 ?
O4 Mo3 O12 91.99(16) . 5_666 ?
O6 Mo3 O12 71.52(14) . 5_666 ?
O14 Mo3 O12 82.56(14) 5_666 5_666 ?
O7 Mo3 O12 70.57(12) . 5_666 ?
N1 Cu1 N1 178.7(3) . 2_655 ?
N1 Cu1 O1W 89.37(15) . . ?
N1 Cu1 O1W 89.37(15) 2_655 . ?
N1 Cu1 Cl1 90.63(15) . . ?
N1 Cu1 Cl1 90.63(15) 2_655 . ?
O1W Cu1 Cl1 180.0 . . ?
N1 Cu1 O15 89.91(16) . 2_655 ?
N1 Cu1 O15 89.96(16) 2_655 2_655 ?
O1W Cu1 O15 84.42(11) . 2_655 ?
Cl1 Cu1 O15 95.58(11) . 2_655 ?
N1 Cu1 O15 89.97(17) . . ?
N1 Cu1 O15 89.91(16) 2_655 . ?
O1W Cu1 O15 84.42(11) . . ?
Cl1 Cu1 O15 95.58(11) . . ?
O15 Cu1 O15 168.8(2) 2_655 . ?
O2W Cu2 O3 179.35(18) . . ?
O2W Cu2 O3W 89.10(18) . . ?
O3 Cu2 O3W 91.50(17) . . ?
O2W Cu2 N3 97.0(2) . . ?
O3 Cu2 N3 82.40(18) . . ?
O3W Cu2 N3 173.84(18) . . ?
O2W Cu2 O1 86.12(19) . 7_656 ?
O3 Cu2 O1 93.72(16) . 7_656 ?
O3W Cu2 O1 81.99(16) . 7_656 ?
N3 Cu2 O1 97.49(17) . 7_656 ?
O2W Cu2 O4 89.44(18) . . ?
O3 Cu2 O4 90.85(15) . . ?
O3W Cu2 O4 86.73(16) . . ?
N3 Cu2 O4 94.18(17) . . ?
O1 Cu2 O4 167.94(15) 7_656 . ?
O12 Cr1 O12 180.0(2) . 5_666 ?
O12 Cr1 O7 84.26(14) . 5_666 ?
O12 Cr1 O7 95.75(14) 5_666 5_666 ?
O12 Cr1 O7 95.74(14) . . ?
O12 Cr1 O7 84.26(14) 5_666 . ?
O7 Cr1 O7 180.0 5_666 . ?
O12 Cr1 O11 95.35(15) . . ?
O12 Cr1 O11 84.65(15) 5_666 . ?
O7 Cr1 O11 84.09(15) 5_666 . ?
O7 Cr1 O11 95.91(15) . . ?
O12 Cr1 O11 84.65(15) . 5_666 ?
O12 Cr1 O11 95.35(15) 5_666 5_666 ?
O7 Cr1 O11 95.91(15) 5_666 5_666 ?
O7 Cr1 O11 84.09(15) . 5_666 ?
O11 Cr1 O11 180.0 . 5_666 ?
C6 O1 Cu2 140.0(4) . 7_656 ?
C12 O3 Cu2 115.0(4) . . ?
Mo3 O4 Cu2 133.7(2) . . ?
Mo3 O6 Mo2 120.57(19) . . ?
Cr1 O7 Mo3 103.30(14) . . ?
Cr1 O7 Mo1 102.25(15) . 5_666 ?
Mo3 O7 Mo1 94.09(13) . 5_666 ?
Mo1 O10 Mo2 118.95(19) . . ?
Cr1 O11 Mo1 103.24(15) . . ?
Cr1 O11 Mo2 102.77(15) . . ?
Mo1 O11 Mo2 92.70(13) . . ?
Cr1 O12 Mo3 101.86(14) . 5_666 ?
Cr1 O12 Mo2 102.57(15) . 5_666 ?
Mo3 O12 Mo2 92.91(13) 5_666 5_666 ?
Mo1 O14 Mo3 118.78(18) . 5_666 ?
Mo1 O15 Cu1 164.5(3) . . ?
C2 N1 C1 117.7(5) . . ?
C2 N1 Cu1 119.9(4) . . ?
C1 N1 Cu1 122.4(4) . . ?
C6 N2 C5 121.6(5) . . ?
C10 N3 C11 118.9(5) . . ?
C10 N3 Cu2 128.8(4) . . ?
C11 N3 Cu2 112.3(4) . . ?
N1 C1 C5 122.4(5) . . ?
N1 C2 C3 123.0(6) . . ?
C2 C3 C4 119.3(6) . . ?
C3 C4 C5 118.5(6) . . ?
C1 C5 C4 119.0(5) . . ?
C1 C5 N2 119.3(5) . . ?
C4 C5 N2 121.7(5) . . ?
O1 C6 N2 122.7(6) . . ?
O1 C6 C7 120.4(5) . . ?
N2 C6 C7 116.7(5) . . ?
C11 C7 C8 118.1(6) . . ?
C11 C7 C6 123.6(5) . . ?
C8 C7 C6 118.3(5) . . ?
C9 C8 C7 119.8(6) . . ?
C8 C9 C10 119.5(6) . . ?
N3 C10 C9 121.9(6) . . ?
N3 C11 C7 121.8(5) . . ?
N3 C11 C12 113.9(5) . . ?
C7 C11 C12 124.3(5) . . ?
O2 C12 O3 125.1(6) . . ?
O2 C12 C11 119.4(5) . . ?
O3 C12 C11 115.4(5) . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.135

