# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_160731a
_database_code_depnum_ccdc_archive 'CCDC 1845064'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 Mo N4 O3, 4(H2 O)'
_chemical_formula_sum            'C18 H26 Mo N4 O7'
_chemical_formula_weight         506.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H O N Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4558(2)
_cell_length_b                   13.84247(15)
_cell_length_c                   18.8277(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4288.74(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      71.7640
_cell_measurement_theta_min      4.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10930
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.211
_diffrn_reflns_theta_min         4.697
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00  102.00   1.0000    3.7150
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   65.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00   97.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   53.00   79.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00  110.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   50.00   76.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   97.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   84.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   59.00   1.0000    3.7150
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   25.00  103.00   1.0000    3.7150
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   57.00  109.00   1.0000    3.7150
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   26.00   66.00   1.0000    3.7150
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   88.00   1.0000   14.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0188777000
_diffrn_orient_matrix_UB_12      -0.0312834000
_diffrn_orient_matrix_UB_13      -0.0767889000
_diffrn_orient_matrix_UB_21      -0.0880332000
_diffrn_orient_matrix_UB_22      0.0236386000
_diffrn_orient_matrix_UB_23      -0.0217455000
_diffrn_orient_matrix_UB_31      0.0256061000
_diffrn_orient_matrix_UB_32      0.1041545000
_diffrn_orient_matrix_UB_33      -0.0181081000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3546
_reflns_number_total             4166
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+1.2427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C10(H10), C13(H13), C4(H4), C1(H1), C15(H15), C8(H8),
 C14(H14), C9(H9), C2(H2), C3(H3)
;
_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 0.21996(2) 0.12749(2) 0.09891(2) 0.03585(9) Uani 1 1 d . . . . .
O2 O 0.13360(12) 0.12530(13) 0.15252(12) 0.0502(5) Uani 1 1 d . . . . .
N3 N 0.31222(13) 0.19999(15) 0.02401(11) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.20539(14) 0.04184(14) 0.03416(12) 0.0566(5) Uani 1 1 d . . . . .
C17 C 0.25226(15) 0.37326(16) 0.26335(12) 0.0338(5) Uani 1 1 d . . . . .
O3W O 0.01490(13) -0.11382(17) 0.23857(17) 0.0664(6) Uani 1 1 d . . . . .
H3WA H 0.0647 -0.1023 0.2470 0.100 Uiso 1 1 d G . . . .
H3WB H 0.0052 -0.1733 0.2457 0.100 Uiso 1 1 d G . . . .
O1 O 0.30029(13) 0.08730(14) 0.15105(12) 0.0516(5) Uani 1 1 d . . . . .
N2 N 0.14809(13) 0.23760(15) 0.03019(11) 0.0396(4) Uani 1 1 d . . . . .
N4 N 0.32059(12) 0.42551(16) 0.26331(11) 0.0385(4) Uani 1 1 d . . . . .
C16 C 0.18354(16) 0.4027(2) 0.29957(15) 0.0467(6) Uani 1 1 d . . . . .
H16 H 0.1370 0.3645 0.2993 0.056 Uiso 1 1 calc R . . . .
O1W O 0.45813(14) 0.04669(19) 0.18358(14) 0.0673(6) Uani 1 1 d . . . . .
H1WA H 0.4071 0.0541 0.1798 0.101 Uiso 1 1 d G . . . .
H1WB H 0.4681 0.0018 0.2131 0.101 Uiso 1 1 d G . . . .
C7 C 0.33389(19) 0.1602(2) -0.03834(16) 0.0511(7) Uani 1 1 d . . . . .
H7 H 0.3127 0.1001 -0.0504 0.061 Uiso 1 1 calc R . . . .
O4W O -0.0213(2) -0.29914(19) 0.25778(18) 0.0873(9) Uani 1 1 d . . . . .
H4WA H -0.0509 -0.3180 0.2921 0.131 Uiso 1 1 d G . . . .
H4WB H 0.0098 -0.3450 0.2449 0.131 Uiso 1 1 d G . . . .
C6 C 0.17612(16) 0.34861(17) 0.12617(13) 0.0378(5) Uani 1 1 d . . . . .
H6A H 0.1927 0.4158 0.1289 0.045 Uiso 1 1 calc R . . . .
H6B H 0.1336 0.3384 0.1610 0.045 Uiso 1 1 calc R . . . .
C12 C 0.32416(16) 0.32438(19) 0.11406(14) 0.0406(5) Uani 1 1 d . . . . .
H12A H 0.3685 0.3067 0.1455 0.049 Uiso 1 1 calc R . . . .
H12B H 0.3214 0.3943 0.1125 0.049 Uiso 1 1 calc R . . . .
C10 C 0.39323(18) 0.3371(2) -0.00459(15) 0.0479(6) Uani 1 1 d . . . . .
H10 H 0.4121 0.3982 0.0075 0.057 Uiso 1 1 calc R . . . .
C13 C 0.32011(17) 0.50948(19) 0.29834(15) 0.0444(6) Uani 1 1 d . . . . .
H13 H 0.3670 0.5469 0.2975 0.053 Uiso 1 1 calc R . . . .
N1 N 0.24655(12) 0.28612(13) 0.14376(10) 0.0316(4) Uani 1 1 d . . . . .
C11 C 0.34212(15) 0.28698(17) 0.04074(13) 0.0359(5) Uani 1 1 d . . . . .
C4 C 0.10231(18) 0.3995(2) 0.01508(16) 0.0519(7) Uani 1 1 d . . . . .
H4 H 0.0995 0.4625 0.0320 0.062 Uiso 1 1 calc R . . . .
C5 C 0.14276(15) 0.32875(18) 0.05342(13) 0.0373(5) Uani 1 1 d . . . . .
O2W O 0.00791(18) -0.0101(2) 0.1067(2) 0.0880(9) Uani 1 1 d . . . . .
H2WA H 0.0489 0.0269 0.1106 0.132 Uiso 1 1 d G . . . .
H2WB H 0.0136 -0.0582 0.1343 0.132 Uiso 1 1 d G . . . .
C1 C 0.11266(18) 0.2142(2) -0.03157(15) 0.0539(7) Uani 1 1 d . . . . .
H1 H 0.1161 0.1509 -0.0477 0.065 Uiso 1 1 calc R . . . .
C15 C 0.18450(18) 0.4894(2) 0.33621(15) 0.0532(7) Uani 1 1 d . . . . .
H15 H 0.1388 0.5105 0.3608 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3860(2) 0.2049(3) -0.08484(16) 0.0617(8) Uani 1 1 d . . . . .
H8 H 0.4011 0.1749 -0.1270 0.074 Uiso 1 1 calc R . . . .
C18 C 0.25257(16) 0.27780(18) 0.22358(12) 0.0380(5) Uani 1 1 d . . . . .
H18A H 0.3022 0.2435 0.2352 0.046 Uiso 1 1 calc R . . . .
H18B H 0.2074 0.2391 0.2404 0.046 Uiso 1 1 calc R . . . .
C14 C 0.2544(2) 0.5436(2) 0.33544(15) 0.0505(6) Uani 1 1 d . . . . .
H14 H 0.2571 0.6022 0.3595 0.061 Uiso 1 1 calc R . . . .
C9 C 0.4157(2) 0.2952(3) -0.06774(16) 0.0590(8) Uani 1 1 d . . . . .
H9 H 0.4505 0.3273 -0.0987 0.071 Uiso 1 1 calc R . . . .
C2 C 0.0712(2) 0.2814(3) -0.07191(17) 0.0679(9) Uani 1 1 d . . . . .
H2 H 0.0468 0.2635 -0.1145 0.081 Uiso 1 1 calc R . . . .
C3 C 0.0666(2) 0.3751(3) -0.04829(17) 0.0641(9) Uani 1 1 d . . . . .
H3 H 0.0394 0.4215 -0.0750 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.743(2) . ?
Mo1 N3 2.302(2) . ?
Mo1 O3 1.717(2) . ?
Mo1 O1 1.7379(19) . ?
Mo1 N2 2.323(2) . ?
Mo1 N1 2.3930(18) . ?
N3 C7 1.345(3) . ?
N3 C11 1.338(3) . ?
C17 N4 1.337(3) . ?
C17 C16 1.382(4) . ?
C17 C18 1.519(3) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
N2 C5 1.338(3) . ?
N2 C1 1.341(3) . ?
N4 C13 1.336(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(4) . ?
O1W H1WA 0.8494 . ?
O1W H1WB 0.8503 . ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
O4W H4WA 0.8503 . ?
O4W H4WB 0.8505 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N1 1.484(3) . ?
C6 C5 1.501(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N1 1.491(3) . ?
C12 C11 1.504(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C10 C9 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(4) . ?
N1 C18 1.510(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C3 1.373(5) . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8495 . ?
C1 H1 0.9300 . ?
C1 C2 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.373(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 H3 0.9300 . ?

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
O2 Mo1 N3 154.12(8) . . ?
O2 Mo1 N2 85.35(9) . . ?
O2 Mo1 N1 87.75(8) . . ?
N3 Mo1 N2 73.06(7) . . ?
N3 Mo1 N1 72.28(7) . . ?
O3 Mo1 O2 106.57(10) . . ?
O3 Mo1 N3 87.60(9) . . ?
O3 Mo1 O1 106.63(10) . . ?
O3 Mo1 N2 89.23(9) . . ?
O3 Mo1 N1 155.44(9) . . ?
O1 Mo1 O2 106.70(11) . . ?
O1 Mo1 N3 89.08(9) . . ?
O1 Mo1 N2 155.77(8) . . ?
O1 Mo1 N1 87.44(8) . . ?
N2 Mo1 N1 71.79(7) . . ?
C7 N3 Mo1 122.08(18) . . ?
C11 N3 Mo1 119.37(16) . . ?
C11 N3 C7 118.4(2) . . ?
N4 C17 C16 122.0(2) . . ?
N4 C17 C18 117.9(2) . . ?
C16 C17 C18 120.1(2) . . ?
H3WA O3W H3WB 109.5 . . ?
C5 N2 Mo1 118.04(16) . . ?
C5 N2 C1 118.9(2) . . ?
C1 N2 Mo1 123.10(19) . . ?
C13 N4 C17 117.7(2) . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
H1WA O1W H1WB 109.5 . . ?
N3 C7 H7 118.7 . . ?
N3 C7 C8 122.5(3) . . ?
C8 C7 H7 118.7 . . ?
H4WA O4W H4WB 109.4 . . ?
H6A C6 H6B 107.8 . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
N1 C6 C5 112.50(19) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 C11 113.0(2) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(3) . . ?
N4 C13 H13 118.1 . . ?
N4 C13 C14 123.8(3) . . ?
C14 C13 H13 118.1 . . ?
C6 N1 Mo1 108.26(14) . . ?
C6 N1 C12 112.22(19) . . ?
C6 N1 C18 108.53(18) . . ?
C12 N1 Mo1 110.50(14) . . ?
C12 N1 C18 110.12(19) . . ?
C18 N1 Mo1 107.04(13) . . ?
N3 C11 C12 117.0(2) . . ?
N3 C11 C10 121.9(2) . . ?
C10 C11 C12 120.8(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
N2 C5 C6 116.5(2) . . ?
N2 C5 C4 121.8(2) . . ?
C4 C5 C6 121.4(2) . . ?
H2WA O2W H2WB 109.5 . . ?
N2 C1 H1 119.0 . . ?
N2 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C17 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
N1 C18 C17 115.08(19) . . ?
N1 C18 H18A 108.5 . . ?
N1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?

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
Mo1 N3 C7 C8 177.0(3) . . . . ?
Mo1 N3 C11 C12 10.2(3) . . . . ?
Mo1 N3 C11 C10 -175.3(2) . . . . ?
Mo1 N2 C5 C6 -6.6(3) . . . . ?
Mo1 N2 C5 C4 178.8(2) . . . . ?
Mo1 N2 C1 C2 -179.1(2) . . . . ?
Mo1 N1 C18 C17 -168.15(17) . . . . ?
N3 C7 C8 C9 -1.7(5) . . . . ?
C17 N4 C13 C14 1.6(4) . . . . ?
C17 C16 C15 C14 -0.2(4) . . . . ?
N2 C1 C2 C3 0.4(5) . . . . ?
N4 C17 C16 C15 1.0(4) . . . . ?
N4 C17 C18 N1 -76.6(3) . . . . ?
N4 C13 C14 C15 -0.8(4) . . . . ?
C16 C17 N4 C13 -1.6(4) . . . . ?
C16 C17 C18 N1 104.9(3) . . . . ?
C16 C15 C14 C13 0.1(5) . . . . ?
C7 N3 C11 C12 -173.4(2) . . . . ?
C7 N3 C11 C10 1.0(4) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C6 N1 C18 C17 -51.5(3) . . . . ?
C12 N1 C18 C17 71.7(3) . . . . ?
N1 C6 C5 N2 32.3(3) . . . . ?
N1 C6 C5 C4 -153.1(2) . . . . ?
N1 C12 C11 N3 -28.2(3) . . . . ?
N1 C12 C11 C10 157.3(2) . . . . ?
C11 N3 C7 C8 0.8(4) . . . . ?
C11 C12 N1 Mo1 30.8(2) . . . . ?
C11 C12 N1 C6 -90.1(2) . . . . ?
C11 C12 N1 C18 148.9(2) . . . . ?
C11 C10 C9 C8 0.8(5) . . . . ?
C5 N2 C1 C2 0.2(4) . . . . ?
C5 C6 N1 Mo1 -39.5(2) . . . . ?
C5 C6 N1 C12 82.7(2) . . . . ?
C5 C6 N1 C18 -155.4(2) . . . . ?
C5 C4 C3 C2 0.4(5) . . . . ?
C1 N2 C5 C6 174.0(2) . . . . ?
C1 N2 C5 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C18 C17 N4 C13 180.0(2) . . . . ?
C18 C17 C16 C15 179.3(2) . . . . ?
C9 C10 C11 N3 -1.8(4) . . . . ?
C9 C10 C11 C12 172.4(3) . . . . ?
C3 C4 C5 N2 0.2(4) . . . . ?
C3 C4 C5 C6 -174.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-31
_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_160607a
_database_code_depnum_ccdc_archive 'CCDC 1845066'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 Co Mo4 N4 O13'
_chemical_formula_sum            'C18 H18 Co Mo4 N4 O13'
_chemical_formula_weight         941.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H O N Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3915(3)
_cell_length_b                   18.3739(5)
_cell_length_c                   15.2729(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.222(3)
_cell_angle_gamma                90
_cell_volume                     2543.00(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4323
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.1860
_cell_measurement_theta_min      4.8110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.814
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   30.00   98.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577   19.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega   39.00   76.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   53.00   78.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00  124.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega  120.00  175.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega  117.00  169.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega   92.00  168.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
  8 omega   73.00  108.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577  178.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   69.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   62.00   88.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 12 omega   54.00   87.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577 -178.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  116.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   74.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577  -99.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 15 omega  -25.00   28.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577  -38.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   22.00   95.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577   57.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00   86.00   1.0000    4.3400
omega____ theta____ kappa____ phi______ frames
    -       36.4577  178.0000 -180.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1134988000
_diffrn_orient_matrix_UB_12      0.0064536000
_diffrn_orient_matrix_UB_13      0.0562757000
_diffrn_orient_matrix_UB_21      0.1071592000
_diffrn_orient_matrix_UB_22      -0.0396041000
_diffrn_orient_matrix_UB_23      0.0796311000
_diffrn_orient_matrix_UB_31      0.0673204000
_diffrn_orient_matrix_UB_32      0.0736270000
_diffrn_orient_matrix_UB_33      0.0377793000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3969
_reflns_number_total             4490
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.504
_refine_diff_density_min         -5.658
_refine_diff_density_rms         0.236
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+34.8180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 Mo1, Mo2, O4, O7, C12, N1, C6, C18, C5, C11, C17, N2, C4, N3, C10, N4, C16,
 C1, C3, C7, C9, C13, C15, C2, C8, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_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 -0.31000(6) 0.01330(3) -0.08340(4) 0.00907(17) Uiso 1 1 d . U . . .
Mo2 Mo -0.02326(6) 0.08319(3) 0.05553(4) 0.00785(16) Uani 1 1 d . U . . .
Mo3 Mo -0.15012(6) -0.09029(3) 0.09986(4) 0.01080(17) Uani 1 1 d . . . . .
Mo4 Mo -0.13836(7) 0.02196(3) -0.24350(4) 0.01327(17) Uani 1 1 d . . . . .
Co1 Co -0.53650(13) 0.17337(7) -0.17149(8) 0.0115(3) Uani 1 1 d . . . . .
O1 O -0.3752(6) 0.1015(3) -0.1116(4) 0.0162(11) Uani 1 1 d . . . . .
O2 O -0.4586(6) -0.0345(3) -0.0733(4) 0.0171(11) Uani 1 1 d . . . . .
O3 O -0.2969(6) -0.0180(3) -0.1986(3) 0.0122(10) Uiso 1 1 d . . . . .
O4 O -0.2056(5) 0.0292(3) 0.0461(3) 0.0093(10) Uiso 1 1 d . U . . .
O5 O 0.0385(6) 0.0825(3) 0.1737(3) 0.0152(11) Uani 1 1 d . . . . .
O6 O -0.0857(6) 0.1694(3) 0.0296(4) 0.0185(12) Uani 1 1 d . . . . .
O7 O -0.1733(5) -0.0889(3) -0.0336(3) 0.0096(10) Uiso 1 1 d . U . . .
O8 O -0.0640(5) 0.0390(3) -0.0782(3) 0.0104(10) Uiso 1 1 d . . . . .
O9 O -0.3271(6) -0.1034(3) 0.1074(4) 0.0192(12) Uani 1 1 d . . . . .
O10 O -0.0742(7) -0.1744(3) 0.1194(4) 0.0237(13) Uani 1 1 d . . . . .
O11 O -0.0687(6) -0.0436(3) 0.2122(3) 0.0172(11) Uani 1 1 d . . . . .
O12 O -0.2055(7) 0.1078(3) -0.2623(4) 0.0272(14) Uani 1 1 d . . . . .
O13 O -0.1712(7) -0.0160(4) -0.3487(4) 0.0292(15) Uani 1 1 d . . . . .
N1 N -0.6845(8) 0.2605(4) -0.2404(5) 0.0183(14) Uiso 1 1 d . U . . .
N2 N -0.5229(8) 0.2443(4) -0.0621(5) 0.0194(12) Uani 1 1 d . U . . .
N3 N -0.3848(7) 0.2461(4) -0.2063(5) 0.0182(12) Uani 1 1 d . U . . .
N4 N -0.6635(8) 0.1221(4) -0.2905(4) 0.0198(12) Uani 1 1 d . U . . .
C1 C -0.4135(10) 0.2387(5) 0.0143(6) 0.0269(16) Uani 1 1 d . U . . .
H1 H -0.3705 0.1934 0.0304 0.032 Uiso 1 1 calc R . . . .
C2 C -0.3625(12) 0.2966(6) 0.0694(7) 0.0338(19) Uani 1 1 d . U . . .
H2 H -0.2866 0.2910 0.1221 0.041 Uiso 1 1 calc R . . . .
C3 C -0.4275(12) 0.3649(6) 0.0445(7) 0.038(2) Uani 1 1 d . U . . .
H3 H -0.3945 0.4058 0.0799 0.046 Uiso 1 1 calc R . . . .
C4 C -0.5421(11) 0.3703(5) -0.0342(6) 0.0308(18) Uani 1 1 d . U . . .
H4 H -0.5887 0.4147 -0.0516 0.037 Uiso 1 1 calc R . . . .
C5 C -0.5849(9) 0.3094(5) -0.0854(6) 0.0208(13) Uani 1 1 d . U . . .
C6 C -0.7127(11) 0.3100(5) -0.1697(6) 0.0300(19) Uani 1 1 d . U . . .
H6A H -0.8018 0.2949 -0.1541 0.036 Uiso 1 1 calc R . . . .
H6B H -0.7278 0.3591 -0.1936 0.036 Uiso 1 1 calc R . . . .
C7 C -0.2398(9) 0.2468(5) -0.1652(6) 0.0226(15) Uani 1 1 d . U . . .
H7 H -0.1981 0.2069 -0.1303 0.027 Uiso 1 1 calc R . . . .
C8 C -0.1501(10) 0.3048(5) -0.1730(7) 0.0290(17) Uani 1 1 d . U . . .
H8 H -0.0498 0.3035 -0.1441 0.035 Uiso 1 1 calc R . . . .
C9 C -0.2103(10) 0.3643(5) -0.2239(7) 0.0286(18) Uani 1 1 d . U . . .
H9 H -0.1520 0.4039 -0.2300 0.034 Uiso 1 1 calc R . . . .
C10 C -0.3610(10) 0.3638(5) -0.2660(7) 0.0283(18) Uani 1 1 d . U . . .
H10 H -0.4056 0.4031 -0.3008 0.034 Uiso 1 1 calc R . . . .
C11 C -0.4431(9) 0.3037(5) -0.2549(6) 0.0203(14) Uani 1 1 d . U . . .
C12 C -0.6058(10) 0.2981(5) -0.2997(6) 0.0259(18) Uani 1 1 d . U . . .
H12A H -0.6465 0.3466 -0.3135 0.031 Uiso 1 1 calc R . . . .
H12B H -0.6209 0.2717 -0.3563 0.031 Uiso 1 1 calc R . . . .
C13 C -0.6316(11) 0.0569(5) -0.3201(6) 0.0297(17) Uani 1 1 d . U . . .
H13 H -0.5486 0.0323 -0.2866 0.036 Uiso 1 1 calc R . . . .
C14 C -0.7159(12) 0.0249(6) -0.3977(7) 0.037(2) Uani 1 1 d . U . . .
H14 H -0.6916 -0.0206 -0.4165 0.045 Uiso 1 1 calc R . . . .
C15 C -0.8385(12) 0.0626(6) -0.4470(7) 0.038(2) Uani 1 1 d . U . . .
H15 H -0.8972 0.0428 -0.5004 0.046 Uiso 1 1 calc R . . . .
C16 C -0.8743(11) 0.1301(6) -0.4171(6) 0.0329(18) Uani 1 1 d . U . . .
H16 H -0.9561 0.1560 -0.4498 0.039 Uiso 1 1 calc R . . . .
C17 C -0.7838(10) 0.1573(5) -0.3368(6) 0.0230(14) Uani 1 1 d . U . . .
C18 C -0.8199(9) 0.2269(5) -0.2965(6) 0.0228(15) Uani 1 1 d . U . . .
H18A H -0.8677 0.2601 -0.3446 0.027 Uiso 1 1 calc R . . . .
H18B H -0.8875 0.2173 -0.2595 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.746(5) . ?
Mo1 O2 1.690(5) . ?
Mo1 O3 1.886(5) . ?
Mo1 O4 1.985(5) . ?
Mo1 O7 2.290(5) . ?
Mo1 O8 2.339(5) . ?
Mo2 Mo3 3.2140(8) 3 ?
Mo2 O4 1.952(5) . ?
Mo2 O5 1.745(5) . ?
Mo2 O6 1.700(5) . ?
Mo2 O7 1.963(5) 3 ?
Mo2 O8 2.136(5) . ?
Mo2 O8 2.384(5) 3 ?
Mo3 Mo2 3.2139(8) 3 ?
Mo3 O4 2.353(5) . ?
Mo3 O7 1.993(5) . ?
Mo3 O8 2.322(5) 3 ?
Mo3 O9 1.713(5) . ?
Mo3 O10 1.696(6) . ?
Mo3 O11 1.891(5) . ?
Mo4 O3 1.939(5) . ?
Mo4 O5 2.275(6) 3 ?
Mo4 O8 2.457(5) . ?
Mo4 O11 1.918(5) 3 ?
Mo4 O12 1.694(6) . ?
Mo4 O13 1.704(6) . ?
Co1 O1 2.037(5) . ?
Co1 O9 2.216(6) 3_455 ?
Co1 N1 2.198(7) . ?
Co1 N2 2.096(7) . ?
Co1 N3 2.120(7) . ?
Co1 N4 2.115(7) . ?
O5 Mo4 2.275(6) 3 ?
O7 Mo2 1.963(5) 3 ?
O8 Mo2 2.384(5) 3 ?
O8 Mo3 2.322(5) 3 ?
O9 Co1 2.216(6) 3_455 ?
O11 Mo4 1.918(5) 3 ?
N1 C6 1.488(11) . ?
N1 C12 1.482(11) . ?
N1 C18 1.469(10) . ?
N2 C1 1.341(11) . ?
N2 C5 1.338(11) . ?
N3 C7 1.342(11) . ?
N3 C11 1.326(11) . ?
N4 C13 1.343(12) . ?
N4 C17 1.332(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.404(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(13) . ?
C5 C6 1.512(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(12) . ?
C11 C12 1.505(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(13) . ?
C17 C18 1.496(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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 99.1(2) . . ?
O1 Mo1 O4 99.2(2) . . ?
O1 Mo1 O7 166.7(2) . . ?
O1 Mo1 O8 95.8(2) . . ?
O2 Mo1 O1 105.1(3) . . ?
O2 Mo1 O3 100.7(3) . . ?
O2 Mo1 O4 100.9(2) . . ?
O2 Mo1 O7 87.0(2) . . ?
O2 Mo1 O8 159.1(2) . . ?
O3 Mo1 O4 147.0(2) . . ?
O3 Mo1 O7 83.7(2) . . ?
O3 Mo1 O8 77.7(2) . . ?
O4 Mo1 O7 72.69(19) . . ?
O4 Mo1 O8 73.21(19) . . ?
O7 Mo1 O8 72.02(17) . . ?
O4 Mo2 Mo3 124.83(14) . 3 ?
O4 Mo2 O7 149.4(2) . 3 ?
O4 Mo2 O8 78.06(19) . 3 ?
O4 Mo2 O8 78.63(19) . . ?
O5 Mo2 Mo3 131.97(18) . 3 ?
O5 Mo2 O4 96.9(2) . . ?
O5 Mo2 O7 96.0(2) . 3 ?
O5 Mo2 O8 156.0(2) . . ?
O5 Mo2 O8 80.5(2) . 3 ?
O6 Mo2 Mo3 90.05(19) . 3 ?
O6 Mo2 O4 102.4(2) . . ?
O6 Mo2 O5 104.4(3) . . ?
O6 Mo2 O7 101.1(2) . 3 ?
O6 Mo2 O8 174.9(2) . 3 ?
O6 Mo2 O8 99.6(2) . . ?
O7 Mo2 Mo3 35.98(15) 3 3 ?
O7 Mo2 O8 78.3(2) 3 . ?
O7 Mo2 O8 76.85(18) 3 3 ?
O8 Mo2 Mo3 85.62(12) 3 3 ?
O8 Mo2 Mo3 46.21(13) . 3 ?
O8 Mo2 O8 75.5(2) . 3 ?
O4 Mo3 Mo2 79.24(12) . 3 ?
O7 Mo3 Mo2 35.35(14) . 3 ?
O7 Mo3 O4 71.15(18) . . ?
O7 Mo3 O8 73.43(19) . 3 ?
O8 Mo3 Mo2 41.63(12) 3 3 ?
O8 Mo3 O4 72.08(17) 3 . ?
O9 Mo3 Mo2 138.1(2) . 3 ?
O9 Mo3 O4 91.4(2) . . ?
O9 Mo3 O7 102.9(2) . . ?
O9 Mo3 O8 163.4(2) . 3 ?
O9 Mo3 O11 99.8(3) . . ?
O10 Mo3 Mo2 84.0(2) . 3 ?
O10 Mo3 O4 162.9(2) . . ?
O10 Mo3 O7 96.8(3) . . ?
O10 Mo3 O8 93.2(2) . 3 ?
O10 Mo3 O9 103.4(3) . . ?
O10 Mo3 O11 101.7(3) . . ?
O11 Mo3 Mo2 119.28(16) . 3 ?
O11 Mo3 O4 83.9(2) . . ?
O11 Mo3 O7 146.3(2) . . ?
O11 Mo3 O8 77.7(2) . 3 ?
O3 Mo4 O5 77.0(2) . 3 ?
O3 Mo4 O8 73.88(19) . . ?
O5 Mo4 O8 69.82(17) 3 . ?
O11 Mo4 O3 144.3(2) 3 . ?
O11 Mo4 O5 78.0(2) 3 3 ?
O11 Mo4 O8 73.84(19) 3 . ?
O12 Mo4 O3 97.3(3) . . ?
O12 Mo4 O5 162.5(3) . 3 ?
O12 Mo4 O8 92.8(2) . . ?
O12 Mo4 O11 99.0(3) . 3 ?
O12 Mo4 O13 104.7(3) . . ?
O13 Mo4 O3 102.3(3) . . ?
O13 Mo4 O5 92.7(3) . 3 ?
O13 Mo4 O8 162.5(3) . . ?
O13 Mo4 O11 103.9(3) . 3 ?
O1 Co1 O9 82.7(2) . 3_455 ?
O1 Co1 N1 171.6(2) . . ?
O1 Co1 N2 99.4(2) . . ?
O1 Co1 N3 93.0(2) . . ?
O1 Co1 N4 106.4(3) . . ?
N1 Co1 O9 105.5(2) . 3_455 ?
N2 Co1 O9 86.0(2) . 3_455 ?
N2 Co1 N1 80.1(3) . . ?
N2 Co1 N3 84.5(3) . . ?
N2 Co1 N4 149.8(3) . . ?
N3 Co1 O9 168.8(2) . 3_455 ?
N3 Co1 N1 78.7(3) . . ?
N4 Co1 O9 82.0(2) . 3_455 ?
N4 Co1 N1 76.7(3) . . ?
N4 Co1 N3 109.2(3) . . ?
Mo1 O1 Co1 152.2(3) . . ?
Mo1 O3 Mo4 117.3(3) . . ?
Mo1 O4 Mo3 102.5(2) . . ?
Mo2 O4 Mo1 110.0(2) . . ?
Mo2 O4 Mo3 109.8(2) . . ?
Mo2 O5 Mo4 118.4(3) . 3 ?
Mo2 O7 Mo1 111.7(2) 3 . ?
Mo2 O7 Mo3 108.7(2) 3 . ?
Mo3 O7 Mo1 104.5(2) . . ?
Mo1 O8 Mo2 96.53(18) . 3 ?
Mo1 O8 Mo4 85.83(17) . . ?
Mo2 O8 Mo1 92.11(18) . . ?
Mo2 O8 Mo2 104.5(2) . 3 ?
Mo2 O8 Mo3 92.16(19) . 3 ?
Mo2 O8 Mo4 164.1(2) . . ?
Mo2 O8 Mo4 91.33(17) 3 . ?
Mo3 O8 Mo1 164.1(2) 3 . ?
Mo3 O8 Mo2 97.20(18) 3 3 ?
Mo3 O8 Mo4 85.88(16) 3 . ?
Mo3 O9 Co1 142.6(3) . 3_455 ?
Mo3 O11 Mo4 117.5(3) . 3 ?
C6 N1 Co1 108.0(5) . . ?
C12 N1 Co1 106.2(5) . . ?
C12 N1 C6 111.7(7) . . ?
C18 N1 Co1 108.4(5) . . ?
C18 N1 C6 112.8(7) . . ?
C18 N1 C12 109.5(7) . . ?
C1 N2 Co1 121.3(6) . . ?
C5 N2 Co1 114.3(5) . . ?
C5 N2 C1 118.7(8) . . ?
C7 N3 Co1 123.7(6) . . ?
C11 N3 Co1 115.9(5) . . ?
C11 N3 C7 118.3(7) . . ?
C13 N4 Co1 124.1(6) . . ?
C17 N4 Co1 116.6(6) . . ?
C17 N4 C13 119.2(8) . . ?
N2 C1 H1 118.6 . . ?
N2 C1 C2 122.9(9) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(10) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
N2 C5 C4 122.6(8) . . ?
N2 C5 C6 115.2(8) . . ?
C4 C5 C6 122.1(8) . . ?
N1 C6 C5 111.1(7) . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 H7 118.9 . . ?
N3 C7 C8 122.2(8) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(9) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(9) . . ?
C11 C10 H10 120.6 . . ?
N3 C11 C10 123.0(8) . . ?
N3 C11 C12 114.9(7) . . ?
C10 C11 C12 122.1(8) . . ?
N1 C12 C11 111.3(7) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 H13 118.5 . . ?
N4 C13 C14 123.0(10) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C15 117.6(10) . . ?
C15 C14 H14 121.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(10) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 121.1 . . ?
C17 C16 C15 117.8(10) . . ?
C17 C16 H16 121.1 . . ?
N4 C17 C16 122.0(9) . . ?
N4 C17 C18 116.7(7) . . ?
C16 C17 C18 121.3(8) . . ?
N1 C18 C17 110.1(7) . . ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?

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
Mo2 Mo3 O9 Co1 123.2(4) 3 . . 3_455 ?
Mo2 Mo3 O11 Mo4 -19.8(4) 3 . . 3 ?
Mo3 Mo2 O5 Mo4 -75.5(3) 3 . . 3 ?
Co1 N1 C6 C5 27.8(9) . . . . ?
Co1 N1 C12 C11 -37.6(8) . . . . ?
Co1 N1 C18 C17 -36.4(8) . . . . ?
Co1 N2 C1 C2 152.0(8) . . . . ?
Co1 N2 C5 C4 -154.4(7) . . . . ?
Co1 N2 C5 C6 29.3(9) . . . . ?
Co1 N3 C7 C8 -163.8(7) . . . . ?
Co1 N3 C11 C10 165.1(7) . . . . ?
Co1 N3 C11 C12 -16.4(10) . . . . ?
Co1 N4 C13 C14 -180.0(8) . . . . ?
Co1 N4 C17 C16 178.5(7) . . . . ?
Co1 N4 C17 C18 -3.4(9) . . . . ?
O1 Mo1 O3 Mo4 72.8(3) . . . . ?
O2 Mo1 O1 Co1 -31.0(7) . . . . ?
O2 Mo1 O3 Mo4 -179.8(3) . . . . ?
O3 Mo1 O1 Co1 72.7(7) . . . . ?
O4 Mo1 O1 Co1 -135.0(7) . . . . ?
O4 Mo1 O3 Mo4 -49.9(5) . . . . ?
O4 Mo2 O5 Mo4 76.4(3) . . . 3 ?
O4 Mo3 O9 Co1 -161.4(5) . . . 3_455 ?
O4 Mo3 O11 Mo4 -93.9(3) . . . 3 ?
O6 Mo2 O5 Mo4 -178.9(3) . . . 3 ?
O7 Mo1 O1 Co1 174.0(5) . . . . ?
O7 Mo1 O3 Mo4 -94.0(3) . . . . ?
O7 Mo2 O5 Mo4 -75.8(3) 3 . . 3 ?
O7 Mo3 O9 Co1 127.6(5) . . . 3_455 ?
O7 Mo3 O11 Mo4 -52.2(6) . . . 3 ?
O8 Mo1 O1 Co1 151.2(7) . . . . ?
O8 Mo1 O3 Mo4 -21.1(3) . . . . ?
O8 Mo2 O5 Mo4 -1.1(7) . . . 3 ?
O8 Mo2 O5 Mo4 -0.2(2) 3 . . 3 ?
O8 Mo3 O9 Co1 -157.2(5) 3 . . 3_455 ?
O8 Mo3 O11 Mo4 -20.9(3) 3 . . 3 ?
O9 Mo3 O11 Mo4 175.8(3) . . . 3 ?
O10 Mo3 O9 Co1 27.3(6) . . . 3_455 ?
O10 Mo3 O11 Mo4 69.8(4) . . . 3 ?
O11 Mo3 O9 Co1 -77.4(6) . . . 3_455 ?
N2 C1 C2 C3 -0.2(16) . . . . ?
N2 C5 C6 N1 -39.0(11) . . . . ?
N3 C7 C8 C9 0.5(15) . . . . ?
N3 C11 C12 N1 37.6(11) . . . . ?
N4 C13 C14 C15 0.4(16) . . . . ?
N4 C17 C18 N1 27.6(10) . . . . ?
C1 N2 C5 C4 -0.6(13) . . . . ?
C1 N2 C5 C6 -176.8(8) . . . . ?
C1 C2 C3 C4 1.0(17) . . . . ?
C2 C3 C4 C5 -1.5(16) . . . . ?
C3 C4 C5 N2 1.3(15) . . . . ?
C3 C4 C5 C6 177.4(10) . . . . ?
C4 C5 C6 N1 144.7(9) . . . . ?
C5 N2 C1 C2 0.0(14) . . . . ?
C6 N1 C12 C11 79.9(9) . . . . ?
C6 N1 C18 C17 -156.0(7) . . . . ?
C7 N3 C11 C10 0.8(13) . . . . ?
C7 N3 C11 C12 179.3(8) . . . . ?
C7 C8 C9 C10 0.0(15) . . . . ?
C8 C9 C10 C11 -0.1(15) . . . . ?
C9 C10 C11 N3 -0.3(15) . . . . ?
C9 C10 C11 C12 -178.7(9) . . . . ?
C10 C11 C12 N1 -143.9(9) . . . . ?
C11 N3 C7 C8 -0.9(13) . . . . ?
C12 N1 C6 C5 -88.6(9) . . . . ?
C12 N1 C18 C17 78.9(8) . . . . ?
C13 N4 C17 C16 -2.8(13) . . . . ?
C13 N4 C17 C18 175.3(8) . . . . ?
C13 C14 C15 C16 -1.0(17) . . . . ?
C14 C15 C16 C17 -0.3(16) . . . . ?
C15 C16 C17 N4 2.2(14) . . . . ?
C15 C16 C17 C18 -175.8(9) . . . . ?
C16 C17 C18 N1 -154.2(8) . . . . ?
C17 N4 C13 C14 1.5(14) . . . . ?
C18 N1 C6 C5 147.5(8) . . . . ?
C18 N1 C12 C11 -154.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_161012a
_database_code_depnum_ccdc_archive 'CCDC 1845065'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'4(Mo8 O26), 8(C18 H20 Cu N4 O), 10.67(H2 O), 4(H3 O0.75)'
_chemical_formula_sum            'C144 H193.33 Cu8 Mo32 N32 O125.67'
_chemical_formula_weight         7961.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H O N Mo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.2598(9)
_cell_length_b                   11.72354(18)
_cell_length_c                   21.7423(7)
_cell_angle_alpha                90
_cell_angle_beta                 125.402(5)
_cell_angle_gamma                90
_cell_volume                     5663.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2570
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3863
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.547
_diffrn_reflns_theta_max         66.547
_diffrn_reflns_theta_min         3.979
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00   33.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -38.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   70.00   96.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327    0.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   47.00   74.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega    2.00   29.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -99.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   55.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327    0.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  6 omega   91.00  174.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00  109.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327  178.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  146.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  109.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   72.00  104.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   64.00  115.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00   91.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   72.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00   87.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   89.00   1.0000   12.8450
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
 16 omega   53.00   78.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327 -178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   55.00   84.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327 -178.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega  -27.00   53.00   1.0000    3.2100
omega____ theta____ kappa____ phi______ frames
    -       36.8327  -57.0000 -180.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0154417000
_diffrn_orient_matrix_UB_12      0.0441429000
_diffrn_orient_matrix_UB_13      -0.0536229000
_diffrn_orient_matrix_UB_21      -0.0632618000
_diffrn_orient_matrix_UB_22      -0.0340987000
_diffrn_orient_matrix_UB_23      -0.0684500000
_diffrn_orient_matrix_UB_31      -0.0238687000
_diffrn_orient_matrix_UB_32      0.1189287000
_diffrn_orient_matrix_UB_33      0.0002840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4362
_reflns_number_total             5000
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.049
_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)+(0.0719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O3W(0.375) H3WA(0.75) H3WB(0.75) O4W(0.33333) H4WA(0.33333)
 H4WB(0.33333)
3.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C10(H10), C14(H14), C7(H7), C8(H8), C4(H4), C13(H13),
 C2(H2), C9(H9), C1(H1), C3(H3)
;
_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 0.27570(2) 0.60510(3) 0.51161(2) 0.02471(13) Uani 1 1 d . . . . .
Mo2 Mo 0.13767(2) 0.64499(4) 0.44650(2) 0.03003(14) Uani 1 1 d . . . . .
Mo3 Mo 0.31912(2) 0.74759(4) 0.66175(2) 0.02977(14) Uani 1 1 d . . . . .
Mo4 Mo 0.17866(2) 0.78992(4) 0.59709(3) 0.03634(14) Uani 1 1 d . . . . .
Cu1 Cu 0.36480(4) 0.30924(6) 0.73529(4) 0.03093(19) Uani 1 1 d . . . . .
O11 O 0.19370(15) 0.6070(3) 0.41855(18) 0.0247(7) Uani 1 1 d . . . . .
O2 O 0.27391(17) 0.4813(3) 0.5507(2) 0.0341(8) Uani 1 1 d . . . . .
O12 O 0.22898(16) 0.7149(3) 0.5423(2) 0.0285(7) Uani 1 1 d . . . . .
O4 O 0.3176(2) 0.6186(4) 0.6979(2) 0.0426(10) Uani 1 1 d . . . . .
O3 O 0.34260(15) 0.6870(3) 0.59703(19) 0.0273(7) Uani 1 1 d . . . . .
O10 O 0.1423(2) 0.5195(4) 0.4882(3) 0.0439(10) Uani 1 1 d . . . . .
O13 O 0.1805(3) 0.6684(4) 0.6403(3) 0.0564(13) Uani 1 1 d . . . . .
O1W O 0.38830(19) 0.4543(3) 0.7897(2) 0.0395(9) Uani 1 1 d . . . . .
H1WA H 0.385361 0.451554 0.827533 0.059 Uiso 1 1 d GR . . . .
H1WB H 0.365295 0.509331 0.759896 0.059 Uiso 1 1 d GR . . . .
O1 O 0.31025(17) 0.5694(3) 0.4671(2) 0.0341(8) Uani 1 1 d . . . . .
O6 O 0.2617(2) 0.8308(3) 0.6651(2) 0.0371(9) Uani 1 1 d . . . . .
O9 O 0.07050(18) 0.6395(4) 0.3593(2) 0.0418(10) Uani 1 1 d . . . . .
O8 O 0.11615(18) 0.7506(4) 0.4948(2) 0.0394(9) Uani 1 1 d . . . . .
N2 N 0.3870(2) 0.3490(4) 0.6621(3) 0.0340(10) Uani 1 1 d . . . . .
O5 O 0.3849(2) 0.8098(4) 0.7327(2) 0.0467(11) Uani 1 1 d . . . . .
N4 N 0.2741(2) 0.3070(4) 0.6910(3) 0.0346(10) Uani 1 1 d . . . . .
N1 N 0.3437(2) 0.1600(4) 0.6814(3) 0.0347(10) Uani 1 1 d . . . . .
O7 O 0.1430(2) 0.8891(4) 0.6170(3) 0.0562(12) Uani 1 1 d . . . . .
N3 N 0.4288(2) 0.2091(4) 0.8249(3) 0.0343(10) Uani 1 1 d . . . . .
C17 C 0.2525(3) 0.1984(5) 0.6745(3) 0.0355(12) Uani 1 1 d . . . . .
C6 C 0.3224(3) 0.1862(5) 0.6024(3) 0.0411(13) Uani 1 1 d . . . . .
H6A H 0.281262 0.213534 0.573783 0.049 Uiso 1 1 calc R . . . .
H6B H 0.323491 0.117546 0.578236 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4350(3) 0.1072(5) 0.8028(3) 0.0371(12) Uani 1 1 d . . . . .
C16 C 0.1943(3) 0.1751(6) 0.6504(3) 0.0436(14) Uani 1 1 d . . . . .
H16 H 0.180242 0.100360 0.640179 0.052 Uiso 1 1 calc R . . . .
C5 C 0.3624(3) 0.2754(5) 0.6036(3) 0.0368(12) Uani 1 1 d . . . . .
C15 C 0.1577(3) 0.2610(7) 0.6416(4) 0.0521(17) Uani 1 1 d . . . . .
H15 H 0.118750 0.245498 0.626468 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4741(3) 0.0258(6) 0.8530(4) 0.0478(15) Uani 1 1 d . . . . .
H10 H 0.477462 -0.044604 0.836039 0.057 Uiso 1 1 calc R . . . .
C14 C 0.1787(3) 0.3728(6) 0.6553(3) 0.0462(15) Uani 1 1 d . . . . .
H14 H 0.153863 0.433325 0.648213 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4619(3) 0.2327(5) 0.8995(4) 0.0429(14) Uani 1 1 d . . . . .
H7 H 0.457641 0.303434 0.915342 0.051 Uiso 1 1 calc R . . . .
C8 C 0.5016(3) 0.1548(7) 0.9527(4) 0.0521(17) Uani 1 1 d . . . . .
H8 H 0.523639 0.172510 1.003778 0.063 Uiso 1 1 calc R . . . .
C18 C 0.2960(3) 0.1085(5) 0.6852(4) 0.0405(13) Uani 1 1 d . . . . .
H18A H 0.313967 0.071863 0.733738 0.049 Uiso 1 1 calc R . . . .
H18B H 0.274739 0.050874 0.646217 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3729(3) 0.2842(6) 0.5491(4) 0.0529(16) Uani 1 1 d . . . . .
H4 H 0.356411 0.231515 0.509981 0.063 Uiso 1 1 calc R . . . .
C12 C 0.3977(3) 0.0878(5) 0.7187(3) 0.0414(13) Uani 1 1 d . . . . .
H12A H 0.421335 0.106162 0.699654 0.050 Uiso 1 1 calc R . . . .
H12B H 0.386065 0.008243 0.707751 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2374(3) 0.3913(5) 0.6797(3) 0.0408(13) Uani 1 1 d . . . . .
H13 H 0.251730 0.465840 0.688423 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4336(3) 0.4478(6) 0.6128(4) 0.0528(17) Uani 1 1 d . . . . .
H2 H 0.458209 0.506828 0.616964 0.063 Uiso 1 1 calc R . . . .
C9 C 0.5085(3) 0.0508(6) 0.9297(4) 0.0563(18) Uani 1 1 d . . . . .
H9 H 0.535789 -0.002224 0.964881 0.068 Uiso 1 1 calc R . . . .
C1 C 0.4218(3) 0.4337(5) 0.6663(4) 0.0417(13) Uani 1 1 d . . . . .
H1 H 0.438462 0.484781 0.706351 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4083(4) 0.3725(7) 0.5535(4) 0.0573(18) Uani 1 1 d . . . . .
H3 H 0.414897 0.381043 0.516329 0.069 Uiso 1 1 calc R . . . .
O2W O 0.4898(3) 0.7063(8) 0.8977(5) 0.111(3) Uani 1 1 d . . . . .
H2WA H 0.479327 0.744437 0.854339 0.166 Uiso 1 1 d R . . . .
H2WB H 0.460397 0.641337 0.868219 0.166 Uiso 1 1 d R . . . .
O3W O 0.500000 0.6755(9) 0.750000 0.116(7) Uani 0.75 2 d S T P . .
H3WA H 0.524300 0.731503 0.768710 0.174 Uiso 0.75 1 d R . . . .
H3WB H 0.465400 0.705763 0.728440 0.174 Uiso 0.75 1 d R . . . .
O4W O 0.4586(9) 0.5407(17) 0.9446(12) 0.085(6) Uani 0.3333 1 d . . . . .
H4WA H 0.468635 0.590594 0.983157 0.127 Uiso 0.3333 1 d R . . . .
H4WB H 0.484145 0.483654 0.959367 0.127 Uiso 0.3333 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O11 1.962(3) . ?
Mo1 O2 1.696(4) . ?
Mo1 O12 2.381(4) 7_566 ?
Mo1 O12 2.169(4) . ?
Mo1 O3 1.942(3) . ?
Mo1 O1 1.747(4) . ?
Mo2 O11 1.994(3) . ?
Mo2 O12 2.280(4) . ?
Mo2 O3 2.378(4) 7_566 ?
Mo2 O10 1.693(4) . ?
Mo2 O9 1.711(4) . ?
Mo2 O8 1.922(4) . ?
Mo3 O11 2.317(3) 7_566 ?
Mo3 O12 2.353(4) . ?
Mo3 O4 1.716(4) . ?
Mo3 O3 1.984(4) . ?
Mo3 O6 1.882(4) . ?
Mo3 O5 1.710(4) . ?
Mo4 O12 2.444(4) . ?
Mo4 O13 1.692(5) . ?
Mo4 O1 2.291(4) 7_566 ?
Mo4 O6 1.913(4) . ?
Mo4 O8 1.916(4) . ?
Mo4 O7 1.723(5) . ?
Cu1 O1W 1.955(4) . ?
Cu1 N2 2.057(5) . ?
Cu1 N4 2.070(5) . ?
Cu1 N1 1.996(5) . ?
Cu1 N3 2.070(5) . ?
O1W H1WA 0.8718 . ?
O1W H1WB 0.8714 . ?
N2 C5 1.351(8) . ?
N2 C1 1.338(8) . ?
N4 C17 1.361(8) . ?
N4 C13 1.323(8) . ?
N1 C6 1.492(7) . ?
N1 C18 1.479(8) . ?
N1 C12 1.470(8) . ?
N3 C11 1.334(8) . ?
N3 C7 1.351(8) . ?
C17 C16 1.380(9) . ?
C17 C18 1.500(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.500(9) . ?
C11 C10 1.375(9) . ?
C11 C12 1.509(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.350(10) . ?
C5 C4 1.374(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.381(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.386(9) . ?
C2 C3 1.374(11) . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
O2W H2WA 0.9272 . ?
O2W H2WB 1.0191 . ?
O3W H3WA 0.8500 2_656 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O3W H3WB 0.8500 2_656 ?
O4W H4WA 0.9245 . ?
O4W H4WB 0.8810 . ?

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
O11 Mo1 O12 77.20(13) . 7_566 ?
O11 Mo1 O12 77.84(14) . . ?
O2 Mo1 O11 100.36(16) . . ?
O2 Mo1 O12 174.66(16) . 7_566 ?
O2 Mo1 O12 99.29(17) . . ?
O2 Mo1 O3 103.15(16) . . ?
O2 Mo1 O1 104.69(19) . . ?
O12 Mo1 O12 75.61(15) . 7_566 ?
O3 Mo1 O11 149.10(14) . . ?
O3 Mo1 O12 78.82(14) . . ?
O3 Mo1 O12 77.60(14) . 7_566 ?
O1 Mo1 O11 95.12(16) . . ?
O1 Mo1 O12 155.88(16) . . ?
O1 Mo1 O12 80.35(16) . 7_566 ?
O1 Mo1 O3 97.99(17) . . ?
O11 Mo2 O12 74.62(13) . . ?
O11 Mo2 O3 70.97(13) . 7_566 ?
O12 Mo2 O3 71.75(12) . 7_566 ?
O10 Mo2 O11 97.80(18) . . ?
O10 Mo2 O12 96.87(18) . . ?
O10 Mo2 O3 165.54(17) . 7_566 ?
O10 Mo2 O9 105.1(2) . . ?
O10 Mo2 O8 102.7(2) . . ?
O9 Mo2 O11 99.84(18) . . ?
O9 Mo2 O12 157.92(17) . . ?
O9 Mo2 O3 86.21(17) . 7_566 ?
O9 Mo2 O8 99.2(2) . . ?
O8 Mo2 O11 147.20(16) . . ?
O8 Mo2 O12 77.69(15) . . ?
O8 Mo2 O3 83.95(16) . 7_566 ?
O11 Mo3 O12 71.51(12) 7_566 . ?
O4 Mo3 O11 163.80(17) . 7_566 ?
O4 Mo3 O12 94.31(18) . . ?
O4 Mo3 O3 96.44(18) . . ?
O4 Mo3 O6 101.4(2) . . ?
O3 Mo3 O11 72.48(13) . 7_566 ?
O3 Mo3 O12 73.64(13) . . ?
O6 Mo3 O11 83.24(15) . 7_566 ?
O6 Mo3 O12 76.53(15) . . ?
O6 Mo3 O3 146.16(15) . . ?
O5 Mo3 O11 89.25(17) . 7_566 ?
O5 Mo3 O12 160.76(18) . . ?
O5 Mo3 O4 104.7(2) . . ?
O5 Mo3 O3 101.0(2) . . ?
O5 Mo3 O6 101.9(2) . . ?
O13 Mo4 O12 97.1(2) . . ?
O13 Mo4 O1 166.7(2) . 7_566 ?
O13 Mo4 O6 98.1(2) . . ?
O13 Mo4 O8 99.4(2) . . ?
O13 Mo4 O7 105.6(3) . . ?
O1 Mo4 O12 69.64(13) 7_566 . ?
O6 Mo4 O12 73.76(14) . . ?
O6 Mo4 O1 77.08(16) . 7_566 ?
O6 Mo4 O8 144.66(17) . . ?
O8 Mo4 O12 73.75(15) . . ?
O8 Mo4 O1 78.94(16) . 7_566 ?
O7 Mo4 O12 157.3(2) . . ?
O7 Mo4 O1 87.7(2) . 7_566 ?
O7 Mo4 O6 102.9(2) . . ?
O7 Mo4 O8 101.7(2) . . ?
O1W Cu1 N2 97.51(19) . . ?
O1W Cu1 N4 100.17(19) . . ?
O1W Cu1 N1 178.1(2) . . ?
O1W Cu1 N3 96.97(18) . . ?
N2 Cu1 N4 116.82(19) . . ?
N2 Cu1 N3 113.0(2) . . ?
N4 Cu1 N3 124.01(19) . . ?
N1 Cu1 N2 81.9(2) . . ?
N1 Cu1 N4 81.7(2) . . ?
N1 Cu1 N3 81.66(19) . . ?
Mo1 O11 Mo2 107.72(15) . . ?
Mo1 O11 Mo3 111.69(15) . 7_566 ?
Mo2 O11 Mo3 104.91(14) . 7_566 ?
Mo1 O12 Mo1 104.39(14) . 7_566 ?
Mo1 O12 Mo2 91.77(13) . . ?
Mo1 O12 Mo3 90.72(13) . . ?
Mo1 O12 Mo4 92.04(12) 7_566 . ?
Mo1 O12 Mo4 163.50(18) . . ?
Mo2 O12 Mo1 98.64(13) . 7_566 ?
Mo2 O12 Mo3 162.96(18) . . ?
Mo2 O12 Mo4 87.16(12) . . ?
Mo3 O12 Mo1 97.05(13) . 7_566 ?
Mo3 O12 Mo4 85.70(12) . . ?
Mo1 O3 Mo2 109.41(15) . 7_566 ?
Mo1 O3 Mo3 110.18(17) . . ?
Mo3 O3 Mo2 103.06(15) . 7_566 ?
Cu1 O1W H1WA 111.2 . . ?
Cu1 O1W H1WB 110.6 . . ?
H1WA O1W H1WB 108.0 . . ?
Mo1 O1 Mo4 118.0(2) . 7_566 ?
Mo3 O6 Mo4 118.6(2) . . ?
Mo4 O8 Mo2 116.2(2) . . ?
C5 N2 Cu1 112.0(4) . . ?
C1 N2 Cu1 129.1(4) . . ?
C1 N2 C5 118.9(5) . . ?
C17 N4 Cu1 110.6(4) . . ?
C13 N4 Cu1 130.3(4) . . ?
C13 N4 C17 119.0(5) . . ?
C6 N1 Cu1 106.5(3) . . ?
C18 N1 Cu1 106.8(4) . . ?
C18 N1 C6 112.4(5) . . ?
C12 N1 Cu1 108.9(4) . . ?
C12 N1 C6 110.5(5) . . ?
C12 N1 C18 111.5(5) . . ?
C11 N3 Cu1 112.5(4) . . ?
C11 N3 C7 118.7(5) . . ?
C7 N3 Cu1 128.8(4) . . ?
N4 C17 C16 120.8(6) . . ?
N4 C17 C18 115.7(5) . . ?
C16 C17 C18 123.5(6) . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
N1 C6 C5 109.2(5) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N3 C11 C10 122.5(6) . . ?
N3 C11 C12 115.7(5) . . ?
C10 C11 C12 121.7(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.0 . . ?
N2 C5 C6 115.0(5) . . ?
N2 C5 C4 121.7(6) . . ?
C4 C5 C6 123.3(6) . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C14 119.6(6) . . ?
C14 C15 H15 120.2 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.7(6) . . ?
C9 C10 H10 120.7 . . ?
C15 C14 H14 120.9 . . ?
C13 C14 C15 118.1(7) . . ?
C13 C14 H14 120.9 . . ?
N3 C7 H7 119.2 . . ?
N3 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
N1 C18 C17 110.3(5) . . ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
N1 C12 C11 109.8(5) . . ?
N1 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N4 C13 C14 122.4(6) . . ?
N4 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.4(7) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.0(6) . . ?
C8 C9 H9 120.5 . . ?
N2 C1 C2 122.1(6) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.1 . . ?
H2WA O2W H2WB 93.1 . . ?
H3WA O3W H3WA 79.0 . 2_656 ?
H3WA O3W H3WB 104.5 . . ?
H3WA O3W H3WB 104.5 2_656 2_656 ?
H3WA O3W H3WB 26.7 . 2_656 ?
H3WB O3W H3WA 26.7 . 2_656 ?
H3WB O3W H3WB 130.7 . 2_656 ?
H4WA O4W H4WB 113.2 . . ?

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
Cu1 N2 C5 C6 3.0(6) . . . . ?
Cu1 N2 C5 C4 -178.1(5) . . . . ?
Cu1 N2 C1 C2 178.5(5) . . . . ?
Cu1 N4 C17 C16 174.4(4) . . . . ?
Cu1 N4 C17 C18 -4.9(6) . . . . ?
Cu1 N4 C13 C14 -174.3(5) . . . . ?
Cu1 N1 C6 C5 41.8(5) . . . . ?
Cu1 N1 C18 C17 39.7(5) . . . . ?
Cu1 N1 C12 C11 36.4(6) . . . . ?
Cu1 N3 C11 C10 -178.6(5) . . . . ?
Cu1 N3 C11 C12 3.4(7) . . . . ?
Cu1 N3 C7 C8 177.9(5) . . . . ?
O11 Mo1 O1 Mo4 76.5(2) . . . 7_566 ?
O11 Mo3 O6 Mo4 94.2(2) 7_566 . . . ?
O2 Mo1 O1 Mo4 178.68(19) . . . 7_566 ?
O12 Mo1 O1 Mo4 5.1(5) . . . 7_566 ?
O12 Mo1 O1 Mo4 0.49(18) 7_566 . . 7_566 ?
O12 Mo3 O6 Mo4 21.6(2) . . . . ?
O4 Mo3 O6 Mo4 -70.1(3) . . . . ?
O3 Mo1 O1 Mo4 -75.4(2) . . . 7_566 ?
O3 Mo3 O6 Mo4 50.3(4) . . . . ?
N2 C5 C4 C3 -1.7(10) . . . . ?
O5 Mo3 O6 Mo4 -178.0(2) . . . . ?
N4 C17 C16 C15 1.3(9) . . . . ?
N4 C17 C18 N1 -23.1(7) . . . . ?
N1 C6 C5 N2 -30.0(7) . . . . ?
N1 C6 C5 C4 151.1(6) . . . . ?
N3 C11 C10 C9 0.0(10) . . . . ?
N3 C11 C12 N1 -26.4(7) . . . . ?
N3 C7 C8 C9 0.6(11) . . . . ?
C17 N4 C13 C14 3.5(9) . . . . ?
C17 C16 C15 C14 1.5(10) . . . . ?
C6 N1 C18 C17 -76.7(6) . . . . ?
C6 N1 C12 C11 153.1(5) . . . . ?
C6 C5 C4 C3 177.1(6) . . . . ?
C11 N3 C7 C8 0.3(10) . . . . ?
C11 C10 C9 C8 1.0(11) . . . . ?
C16 C17 C18 N1 157.7(5) . . . . ?
C16 C15 C14 C13 -1.8(10) . . . . ?
C5 N2 C1 C2 -0.5(9) . . . . ?
C5 C4 C3 C2 1.8(11) . . . . ?
C15 C14 C13 N4 -0.7(10) . . . . ?
C10 C11 C12 N1 155.5(6) . . . . ?
C7 N3 C11 C10 -0.6(9) . . . . ?
C7 N3 C11 C12 -178.7(6) . . . . ?
C7 C8 C9 C10 -1.3(11) . . . . ?
C18 N1 C6 C5 158.4(5) . . . . ?
C18 N1 C12 C11 -81.2(6) . . . . ?
C18 C17 C16 C15 -179.5(6) . . . . ?
C12 N1 C6 C5 -76.3(6) . . . . ?
C12 N1 C18 C17 158.6(5) . . . . ?
C12 C11 C10 C9 177.9(6) . . . . ?
C13 N4 C17 C16 -3.8(9) . . . . ?
C13 N4 C17 C18 177.0(5) . . . . ?
C1 N2 C5 C6 -177.9(5) . . . . ?
C1 N2 C5 C4 1.1(9) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C3 C2 C1 N2 0.6(10) . . . . ?

_olex2_date_sample_data_collection 2016-10-12
_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_160123a
_database_code_depnum_ccdc_archive 'CCDC 1845067'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 Co Mo4 N4 O13'
_chemical_formula_sum            'C18 H18 Co Mo4 N4 O13'
_chemical_formula_weight         941.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co1 C18 N4 H18 N2 Mo7 O24'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8656(3)
_cell_length_b                   19.4521(4)
_cell_length_c                   13.8036(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.806(3)
_cell_angle_gamma                90
_cell_volume                     2535.86(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0270
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.298
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   51.75   0.8500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2084   77.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   88.75   0.8500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4428   77.0000   30.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega  -42.00   47.25   0.8500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4428  -77.0000  -90.0000 105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0099094000
_diffrn_orient_matrix_UB_12      0.0343562000
_diffrn_orient_matrix_UB_13      0.0179280000
_diffrn_orient_matrix_UB_21      0.0249587000
_diffrn_orient_matrix_UB_22      -0.0122508000
_diffrn_orient_matrix_UB_23      0.0504400000
_diffrn_orient_matrix_UB_31      0.0701067000
_diffrn_orient_matrix_UB_32      -0.0004899000
_diffrn_orient_matrix_UB_33      -0.0038920000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5204
_reflns_number_total             5849
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C6(H6A,H6B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C3(H3), C4(H4), C2(H2), C13(H13), C15(H15), C7(H7),
 C14(H14), C10(H10), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_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 0.87905(3) 0.03108(2) 0.64109(2) 0.01062(8) Uani 1 1 d . . . . .
Mo2 Mo 0.77319(3) -0.04468(2) 0.41761(2) 0.01049(8) Uani 1 1 d . . . . .
Mo3 Mo 0.45081(3) -0.03603(2) 0.28137(2) 0.01268(8) Uani 1 1 d . . . . .
Mo4 Mo 0.56629(3) 0.08188(2) 0.48456(2) 0.00995(8) Uani 1 1 d . . . . .
Co1 Co 1.08846(5) 0.18931(2) 0.69118(4) 0.01461(11) Uani 1 1 d . . . . .
O5 O 0.8374(2) -0.05178(11) 0.55934(18) 0.0120(5) Uani 1 1 d . . . . .
O7 O 0.4359(2) 0.04492(12) 0.55467(18) 0.0128(5) Uani 1 1 d . . . . .
O4 O 0.7453(2) 0.06200(11) 0.47507(18) 0.0126(5) Uani 1 1 d . . . . .
O8 O 0.4600(3) 0.07702(12) 0.35986(19) 0.0172(5) Uani 1 1 d . . . . .
O3 O 0.6907(2) 0.04840(12) 0.64297(19) 0.0147(5) Uani 1 1 d . . . . .
O11 O 0.6421(3) -0.01187(12) 0.29452(18) 0.0154(5) Uani 1 1 d . . . . .
O13 O 0.9255(2) -0.01225(12) 0.39277(19) 0.0153(5) Uani 1 1 d . . . . .
O2 O 0.9381(3) -0.00357(13) 0.75776(19) 0.0214(6) Uani 1 1 d . . . . .
O6 O 0.5725(3) 0.16687(12) 0.5135(2) 0.0197(6) Uani 1 1 d . . . . .
O1 O 0.9475(3) 0.11446(12) 0.6520(2) 0.0186(6) Uani 1 1 d . . . . .
O12 O 0.7795(3) -0.13026(12) 0.38894(19) 0.0172(5) Uani 1 1 d . . . . .
O9 O 0.3521(3) 0.00553(15) 0.1764(2) 0.0268(6) Uani 1 1 d . . . . .
O10 O 0.4505(3) -0.11953(13) 0.2457(2) 0.0251(6) Uani 1 1 d . . . . .
N4 N 1.2348(3) 0.14705(15) 0.8237(2) 0.0184(7) Uani 1 1 d . . . . .
N2 N 0.9413(3) 0.24505(15) 0.7443(2) 0.0203(7) Uani 1 1 d . . . . .
N1 N 1.2175(3) 0.27678(15) 0.7532(2) 0.0195(7) Uani 1 1 d . . . . .
N3 N 1.0200(4) 0.26112(16) 0.5682(2) 0.0231(7) Uani 1 1 d . . . . .
C17 C 1.3460(4) 0.18700(19) 0.8676(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.8011(4) 0.2345(2) 0.7120(3) 0.0251(9) Uani 1 1 d . . . . .
H1 H 0.7668 0.1927 0.6821 0.030 Uiso 1 1 calc R . . . .
C11 C 1.0846(5) 0.3233(2) 0.5886(3) 0.0262(9) Uani 1 1 d . . . . .
C18 C 1.3595(4) 0.25065(19) 0.8098(3) 0.0227(8) Uani 1 1 d . . . . .
H18A H 1.4101 0.2857 0.8564 0.027 Uiso 1 1 calc R . . . .
H18B H 1.4134 0.2404 0.7629 0.027 Uiso 1 1 calc R . . . .
C5 C 0.9902(4) 0.30470(19) 0.7890(3) 0.0212(8) Uani 1 1 d . . . . .
C16 C 1.4449(4) 0.1691(2) 0.9563(3) 0.0300(10) Uani 1 1 d . . . . .
H16 H 1.5191 0.1988 0.9862 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7558(5) 0.3455(2) 0.7698(3) 0.0300(10) Uani 1 1 d . . . . .
H3 H 0.6937 0.3792 0.7785 0.036 Uiso 1 1 calc R . . . .
C4 C 0.9014(4) 0.3556(2) 0.8045(3) 0.0295(10) Uani 1 1 d . . . . .
H4 H 0.9383 0.3960 0.8377 0.035 Uiso 1 1 calc R . . . .
C2 C 0.7058(4) 0.2847(2) 0.7223(3) 0.0278(9) Uani 1 1 d . . . . .
H2 H 0.6089 0.2772 0.6972 0.033 Uiso 1 1 calc R . . . .
C6 C 1.1500(4) 0.3113(2) 0.8232(3) 0.0301(10) Uani 1 1 d . . . . .
H6A H 1.1753 0.3596 0.8280 0.036 Uiso 1 1 calc R . . . .
H6B H 1.1863 0.2913 0.8902 0.036 Uiso 1 1 calc R . . . .
C13 C 1.2238(5) 0.0863(2) 0.8664(3) 0.0290(9) Uani 1 1 d . . . . .
H13 H 1.1477 0.0579 0.8356 0.035 Uiso 1 1 calc R . . . .
C15 C 1.4334(5) 0.1070(3) 1.0005(3) 0.0378(11) Uani 1 1 d . . . . .
H15 H 1.4999 0.0938 1.0603 0.045 Uiso 1 1 calc R . . . .
C7 C 0.8934(5) 0.2585(2) 0.4982(3) 0.0321(10) Uani 1 1 d . . . . .
H7 H 0.8475 0.2163 0.4847 0.039 Uiso 1 1 calc R . . . .
C12 C 1.2244(5) 0.3217(2) 0.6681(4) 0.0335(11) Uani 1 1 d . . . . .
H12A H 1.2965 0.3048 0.6389 0.040 Uiso 1 1 calc R . . . .
H12B H 1.2505 0.3680 0.6929 0.040 Uiso 1 1 calc R . . . .
C14 C 1.3205(5) 0.0643(2) 0.9539(3) 0.0381(11) Uani 1 1 d . . . . .
H14 H 1.3106 0.0216 0.9814 0.046 Uiso 1 1 calc R . . . .
C10 C 1.0241(6) 0.3817(2) 0.5385(4) 0.0414(12) Uani 1 1 d . . . . .
H10 H 1.0705 0.4237 0.5527 0.050 Uiso 1 1 calc R . . . .
C9 C 0.8941(6) 0.3773(3) 0.4671(4) 0.0509(14) Uani 1 1 d . . . . .
H9 H 0.8508 0.4165 0.4334 0.061 Uiso 1 1 calc R . . . .
C8 C 0.8291(5) 0.3144(3) 0.4462(4) 0.0445(13) Uani 1 1 d . . . . .
H8 H 0.7422 0.3102 0.3971 0.053 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O5 1.942(2) . ?
Mo1 O4 2.368(2) . ?
Mo1 O3 1.896(2) . ?
Mo1 O13 2.143(2) 3_756 ?
Mo1 O2 1.687(3) . ?
Mo1 O1 1.747(2) . ?
Mo2 Mo3 3.1972(4) . ?
Mo2 O5 1.879(2) . ?
Mo2 O7 2.204(2) 3_656 ?
Mo2 O4 2.267(2) . ?
Mo2 O11 1.923(2) . ?
Mo2 O13 1.752(2) . ?
Mo2 O12 1.716(2) . ?
Mo3 O7 2.222(2) 3_656 ?
Mo3 O8 2.441(2) . ?
Mo3 O3 1.986(2) 3_656 ?
Mo3 O11 1.902(2) . ?
Mo3 O9 1.699(3) . ?
Mo3 O10 1.697(3) . ?
Mo4 O7 1.957(2) . ?
Mo4 O4 1.850(2) . ?
Mo4 O8 1.740(2) . ?
Mo4 O3 2.272(2) . ?
Mo4 O6 1.698(2) . ?
Co1 O1 1.977(2) . ?
Co1 O12 2.253(2) 3_756 ?
Co1 N4 2.140(3) . ?
Co1 N2 2.106(3) . ?
Co1 N1 2.149(3) . ?
Co1 N3 2.151(3) . ?
O7 Mo2 2.204(2) 3_656 ?
O7 Mo3 2.222(2) 3_656 ?
O3 Mo3 1.985(2) 3_656 ?
O13 Mo1 2.143(2) 3_756 ?
O12 Co1 2.253(2) 3_756 ?
N4 C17 1.337(5) . ?
N4 C13 1.338(5) . ?
N2 C1 1.340(5) . ?
N2 C5 1.337(5) . ?
N1 C18 1.482(5) . ?
N1 C6 1.484(5) . ?
N1 C12 1.482(5) . ?
N3 C11 1.359(5) . ?
N3 C7 1.341(5) . ?
C17 C18 1.499(5) . ?
C17 C16 1.372(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(5) . ?
C11 C12 1.494(6) . ?
C11 C10 1.373(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C5 C4 1.378(5) . ?
C5 C6 1.515(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C3 C2 1.372(5) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.374(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.389(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.376(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(7) . ?
C8 H8 0.9300 . ?

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
O5 Mo1 O4 71.54(9) . . ?
O5 Mo1 O13 77.52(9) . 3_756 ?
O3 Mo1 O5 96.43(10) . . ?
O3 Mo1 O4 72.19(9) . . ?
O3 Mo1 O13 168.70(10) . 3_756 ?
O13 Mo1 O4 96.71(9) 3_756 . ?
O2 Mo1 O5 100.36(11) . . ?
O2 Mo1 O4 165.39(10) . . ?
O2 Mo1 O3 97.30(12) . . ?
O2 Mo1 O13 93.21(11) . 3_756 ?
O2 Mo1 O1 105.69(13) . . ?
O1 Mo1 O5 146.34(11) . . ?
O1 Mo1 O4 86.62(10) . . ?
O1 Mo1 O3 100.95(10) . . ?
O1 Mo1 O13 80.07(10) . 3_756 ?
O5 Mo2 Mo3 126.50(7) . . ?
O5 Mo2 O7 82.52(10) . 3_656 ?
O5 Mo2 O4 75.01(9) . . ?
O5 Mo2 O11 151.95(10) . . ?
O7 Mo2 Mo3 43.98(6) 3_656 . ?
O7 Mo2 O4 74.15(8) 3_656 . ?
O4 Mo2 Mo3 87.53(6) . . ?
O11 Mo2 Mo3 33.07(7) . . ?
O11 Mo2 O7 74.32(9) . 3_656 ?
O11 Mo2 O4 83.49(9) . . ?
O13 Mo2 Mo3 129.00(8) . . ?
O13 Mo2 O5 100.37(11) . . ?
O13 Mo2 O7 158.92(10) . 3_656 ?
O13 Mo2 O4 86.35(9) . . ?
O13 Mo2 O11 95.94(11) . . ?
O12 Mo2 Mo3 90.66(8) . . ?
O12 Mo2 O5 98.34(11) . . ?
O12 Mo2 O7 97.82(10) . 3_656 ?
O12 Mo2 O4 170.01(10) . . ?
O12 Mo2 O11 100.26(11) . . ?
O12 Mo2 O13 102.36(11) . . ?
O7 Mo3 Mo2 43.53(6) 3_656 . ?
O7 Mo3 O8 71.03(8) 3_656 . ?
O8 Mo3 Mo2 83.30(6) . . ?
O3 Mo3 Mo2 114.56(7) 3_656 . ?
O3 Mo3 O7 71.22(9) 3_656 3_656 ?
O3 Mo3 O8 79.48(9) 3_656 . ?
O11 Mo3 Mo2 33.48(7) . . ?
O11 Mo3 O7 74.27(9) . 3_656 ?
O11 Mo3 O8 80.00(9) . . ?
O11 Mo3 O3 144.01(10) . 3_656 ?
O9 Mo3 Mo2 138.96(9) . . ?
O9 Mo3 O7 154.33(11) . 3_656 ?
O9 Mo3 O8 83.60(11) . . ?
O9 Mo3 O3 100.92(12) . 3_656 ?
O9 Mo3 O11 105.79(12) . . ?
O10 Mo3 Mo2 92.19(9) . . ?
O10 Mo3 O7 100.33(11) . 3_656 ?
O10 Mo3 O8 170.96(11) . . ?
O10 Mo3 O3 95.42(11) . 3_656 ?
O10 Mo3 O11 100.51(11) . . ?
O10 Mo3 O9 104.79(14) . . ?
O7 Mo4 O3 70.63(9) . . ?
O4 Mo4 O7 137.42(10) . . ?
O4 Mo4 O3 75.33(9) . . ?
O8 Mo4 O7 100.09(11) . . ?
O8 Mo4 O4 103.48(11) . . ?
O8 Mo4 O3 160.06(10) . . ?
O6 Mo4 O7 103.04(11) . . ?
O6 Mo4 O4 104.47(11) . . ?
O6 Mo4 O8 104.85(12) . . ?
O6 Mo4 O3 94.58(11) . . ?
O1 Co1 O12 87.20(9) . 3_756 ?
O1 Co1 N4 101.42(11) . . ?
O1 Co1 N2 88.47(11) . . ?
O1 Co1 N1 168.68(11) . . ?
O1 Co1 N3 103.12(12) . . ?
N4 Co1 O12 83.16(10) . 3_756 ?
N4 Co1 N1 77.75(12) . . ?
N4 Co1 N3 154.76(12) . . ?
N2 Co1 O12 171.19(11) . 3_756 ?
N2 Co1 N4 105.23(12) . . ?
N2 Co1 N1 80.94(12) . . ?
N2 Co1 N3 81.34(12) . . ?
N1 Co1 O12 103.83(10) . 3_756 ?
N1 Co1 N3 79.34(13) . . ?
N3 Co1 O12 92.18(11) . 3_756 ?
Mo2 O5 Mo1 119.67(11) . . ?
Mo2 O7 Mo3 92.49(9) 3_656 3_656 ?
Mo4 O7 Mo2 150.33(13) . 3_656 ?
Mo4 O7 Mo3 108.85(10) . 3_656 ?
Mo2 O4 Mo1 90.92(8) . . ?
Mo4 O4 Mo1 105.11(10) . . ?
Mo4 O4 Mo2 115.53(11) . . ?
Mo4 O8 Mo3 114.99(11) . . ?
Mo1 O3 Mo3 145.77(14) . 3_656 ?
Mo1 O3 Mo4 107.27(11) . . ?
Mo3 O3 Mo4 105.93(10) 3_656 . ?
Mo3 O11 Mo2 113.44(12) . . ?
Mo2 O13 Mo1 149.05(13) . 3_756 ?
Mo1 O1 Co1 158.62(15) . . ?
Mo2 O12 Co1 132.25(13) . 3_756 ?
C17 N4 Co1 115.2(2) . . ?
C17 N4 C13 118.3(3) . . ?
C13 N4 Co1 126.5(3) . . ?
C1 N2 Co1 123.6(3) . . ?
C5 N2 Co1 114.5(2) . . ?
C5 N2 C1 119.1(3) . . ?
C18 N1 Co1 107.4(2) . . ?
C18 N1 C6 110.2(3) . . ?
C6 N1 Co1 107.0(2) . . ?
C12 N1 Co1 108.0(2) . . ?
C12 N1 C18 111.6(3) . . ?
C12 N1 C6 112.4(3) . . ?
C11 N3 Co1 113.2(3) . . ?
C7 N3 Co1 124.0(3) . . ?
C7 N3 C11 117.8(4) . . ?
N4 C17 C18 115.3(3) . . ?
N4 C17 C16 122.4(4) . . ?
C16 C17 C18 122.3(3) . . ?
N2 C1 H1 119.3 . . ?
N2 C1 C2 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
N3 C11 C12 114.3(3) . . ?
N3 C11 C10 121.5(4) . . ?
C10 C11 C12 124.2(4) . . ?
N1 C18 C17 110.3(3) . . ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N2 C5 C4 122.3(4) . . ?
N2 C5 C6 114.9(3) . . ?
C4 C5 C6 122.8(3) . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2 120.2 . . ?
N1 C6 C5 112.4(3) . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N4 C13 H13 118.7 . . ?
N4 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C16 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
N3 C7 H7 118.4 . . ?
N3 C7 C8 123.2(4) . . ?
C8 C7 H7 118.4 . . ?
N1 C12 C11 110.5(3) . . ?
N1 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?

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
Mo3 Mo2 O5 Mo1 -90.90(13) . . . . ?
Mo3 Mo2 O13 Mo1 -111.4(3) . . . 3_756 ?
Mo3 Mo2 O12 Co1 118.10(16) . . . 3_756 ?
Co1 N4 C17 C18 -7.3(4) . . . . ?
Co1 N4 C17 C16 176.1(3) . . . . ?
Co1 N4 C13 C14 -177.6(3) . . . . ?
Co1 N2 C1 C2 -158.8(3) . . . . ?
Co1 N2 C5 C4 162.8(3) . . . . ?
Co1 N2 C5 C6 -18.5(4) . . . . ?
Co1 N1 C18 C17 -40.6(3) . . . . ?
Co1 N1 C6 C5 -32.5(4) . . . . ?
Co1 N1 C12 C11 38.3(4) . . . . ?
Co1 N3 C11 C12 23.6(4) . . . . ?
Co1 N3 C11 C10 -156.8(3) . . . . ?
Co1 N3 C7 C8 154.3(3) . . . . ?
O5 Mo1 O3 Mo3 95.1(2) . . . 3_656 ?
O5 Mo1 O3 Mo4 -70.34(11) . . . . ?
O5 Mo1 O1 Co1 -92.5(5) . . . . ?
O5 Mo2 O13 Mo1 90.7(3) . . . 3_756 ?
O5 Mo2 O12 Co1 -114.82(17) . . . 3_756 ?
O7 Mo2 O5 Mo1 -91.10(13) 3_656 . . . ?
O7 Mo2 O13 Mo1 -173.15(19) 3_656 . . 3_756 ?
O7 Mo2 O12 Co1 161.65(16) 3_656 . . 3_756 ?
O7 Mo4 O4 Mo1 -39.78(19) . . . . ?
O7 Mo4 O4 Mo2 58.70(19) . . . . ?
O7 Mo4 O8 Mo3 -81.56(12) . . . . ?
O4 Mo1 O3 Mo3 163.3(3) . . . 3_656 ?
O4 Mo1 O3 Mo4 -2.11(8) . . . . ?
O4 Mo1 O1 Co1 -141.1(4) . . . . ?
O4 Mo2 O5 Mo1 -15.58(11) . . . . ?
O4 Mo2 O13 Mo1 164.7(3) . . . 3_756 ?
O4 Mo4 O8 Mo3 62.70(13) . . . . ?
O8 Mo4 O4 Mo1 -161.58(10) . . . . ?
O8 Mo4 O4 Mo2 -63.09(13) . . . . ?
O3 Mo1 O1 Co1 147.8(4) . . . . ?
O3 Mo4 O4 Mo1 -2.10(8) . . . . ?
O3 Mo4 O4 Mo2 96.38(12) . . . . ?
O3 Mo4 O8 Mo3 -21.4(4) . . . . ?
O11 Mo2 O5 Mo1 -56.8(3) . . . . ?
O11 Mo2 O13 Mo1 -112.2(3) . . . 3_756 ?
O11 Mo2 O12 Co1 86.26(18) . . . 3_756 ?
O13 Mo1 O3 Mo3 152.0(4) 3_756 . . 3_656 ?
O13 Mo1 O3 Mo4 -13.4(5) 3_756 . . . ?
O13 Mo1 O1 Co1 -43.7(4) 3_756 . . . ?
O13 Mo2 O5 Mo1 67.76(14) . . . . ?
O13 Mo2 O12 Co1 -12.2(2) . . . 3_756 ?
O2 Mo1 O3 Mo3 -6.2(3) . . . 3_656 ?
O2 Mo1 O3 Mo4 -171.69(12) . . . . ?
O2 Mo1 O1 Co1 46.9(4) . . . . ?
O6 Mo4 O4 Mo1 88.91(12) . . . . ?
O6 Mo4 O4 Mo2 -172.60(12) . . . . ?
O6 Mo4 O8 Mo3 171.92(12) . . . . ?
O1 Mo1 O3 Mo3 -113.9(2) . . . 3_656 ?
O1 Mo1 O3 Mo4 80.70(12) . . . . ?
O12 Mo2 O5 Mo1 172.04(13) . . . . ?
O12 Mo2 O13 Mo1 -10.3(3) . . . 3_756 ?
N4 C17 C18 N1 32.7(4) . . . . ?
N4 C17 C16 C15 2.4(6) . . . . ?
N4 C13 C14 C15 0.6(7) . . . . ?
N2 C1 C2 C3 -2.4(6) . . . . ?
N2 C5 C4 C3 -2.0(7) . . . . ?
N2 C5 C6 N1 35.3(5) . . . . ?
N3 C11 C12 N1 -42.2(5) . . . . ?
N3 C11 C10 C9 1.0(7) . . . . ?
N3 C7 C8 C9 -1.5(7) . . . . ?
C17 N4 C13 C14 1.2(6) . . . . ?
C17 C16 C15 C14 -0.5(7) . . . . ?
C1 N2 C5 C4 1.0(6) . . . . ?
C1 N2 C5 C6 179.6(4) . . . . ?
C11 N3 C7 C8 1.2(6) . . . . ?
C11 C10 C9 C8 -1.2(8) . . . . ?
C18 N1 C6 C5 -148.9(3) . . . . ?
C18 N1 C12 C11 156.1(3) . . . . ?
C18 C17 C16 C15 -173.9(4) . . . . ?
C5 N2 C1 C2 1.2(6) . . . . ?
C16 C17 C18 N1 -150.8(4) . . . . ?
C16 C15 C14 C13 -0.9(7) . . . . ?
C4 C5 C6 N1 -146.1(4) . . . . ?
C4 C3 C2 C1 1.3(7) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C6 N1 C18 C17 75.6(4) . . . . ?
C6 N1 C12 C11 -79.5(4) . . . . ?
C6 C5 C4 C3 179.4(4) . . . . ?
C13 N4 C17 C18 173.8(3) . . . . ?
C13 N4 C17 C16 -2.8(6) . . . . ?
C7 N3 C11 C12 179.5(4) . . . . ?
C7 N3 C11 C10 -1.0(6) . . . . ?
C12 N1 C18 C17 -158.7(3) . . . . ?
C12 N1 C6 C5 85.9(4) . . . . ?
C12 C11 C10 C9 -179.5(5) . . . . ?
C10 C11 C12 N1 138.2(4) . . . . ?
C10 C9 C8 C7 1.5(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_160403a
_database_code_depnum_ccdc_archive 'CCDC 1845068'
_audit_update_record             
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H48 Cu3 Mo8 N22 O26, H2 O'
_chemical_formula_sum            'C54 H50 Cu3 Mo8 N22 O27'
_chemical_formula_weight         2397.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H O N Mo'
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'
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                   10.7419(4)
_cell_length_b                   13.8200(7)
_cell_length_c                   14.4031(7)
_cell_angle_alpha                109.276(5)
_cell_angle_beta                 105.850(4)
_cell_angle_gamma                104.678(4)
_cell_volume                     1797.27(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8840
_cell_measurement_theta_min      3.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1167
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013  -99.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013  -99.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   19.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00    4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357  -99.0000  -90.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0337075000
_diffrn_orient_matrix_UB_12      -0.0020732000
_diffrn_orient_matrix_UB_13      0.0357347000
_diffrn_orient_matrix_UB_21      -0.0162857000
_diffrn_orient_matrix_UB_22      0.0460737000
_diffrn_orient_matrix_UB_23      -0.0020785000
_diffrn_orient_matrix_UB_31      -0.0640089000
_diffrn_orient_matrix_UB_32      -0.0363743000
_diffrn_orient_matrix_UB_33      -0.0439411000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5464
_reflns_number_total             7347
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.020
_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)+(0.0299P)²+0.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O1W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C21(H21), C22(H22), C25(H25), C24(H24), C4(H4), C13(H13), C1(H1),
 C3(H3), C2(H2), C14(H14), C16(H16), C10(H10), C15(H15), C7(H7), C9(H9), C8(H8)
;
_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 0.98419(4) 0.60085(3) 0.45010(3) 0.01606(10) Uani 1 1 d . . . . .
Mo2 Mo 1.26077(4) 0.50403(3) 0.48199(3) 0.01780(10) Uani 1 1 d . . . . .
Mo3 Mo 1.21864(4) 0.68624(3) 0.68492(3) 0.01944(10) Uani 1 1 d . . . . .
Mo4 Mo 1.02659(4) 0.41402(3) 0.24381(3) 0.01870(10) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.500000 0.000000 0.01721(18) Uani 1 2 d S T P . .
Cu1 Cu 1.25055(6) 0.97141(5) 0.25454(5) 0.02684(15) Uani 1 1 d . . . . .
O8 O 1.1829(3) 0.6481(2) 0.5322(2) 0.0179(7) Uani 1 1 d . . . . .
O7 O 0.9628(3) 0.7221(3) 0.4926(3) 0.0284(8) Uani 1 1 d . . . . .
O11 O 0.7951(3) 0.4953(2) 0.3969(2) 0.0167(7) Uani 1 1 d . . . . .
O10 O 1.1884(3) 0.8054(3) 0.7146(3) 0.0324(8) Uani 1 1 d . . . . .
O2 O 1.0495(3) 0.2923(3) 0.2099(3) 0.0316(8) Uani 1 1 d . . . . .
O6 O 1.2684(3) 0.3766(3) 0.4446(3) 0.0303(8) Uani 1 1 d . . . . .
O4 O 1.2085(3) 0.5124(3) 0.3481(2) 0.0225(7) Uani 1 1 d . . . . .
O13 O 0.9861(3) 0.5688(2) 0.5897(2) 0.0168(7) Uani 1 1 d . . . . .
O1 O 1.0258(3) 0.4464(3) 0.1389(2) 0.0276(8) Uani 1 1 d . . . . .
O12 O 1.1693(3) 0.6381(3) 0.7845(2) 0.0225(7) Uani 1 1 d . . . . .
O3 O 0.9931(3) 0.5794(3) 0.3264(2) 0.0232(7) Uani 1 1 d . . . . .
N8 N 1.1722(3) 0.6475(3) 0.1030(3) 0.0210(9) Uani 1 1 d . . . . .
O9 O 1.3950(3) 0.7272(3) 0.7403(3) 0.0355(9) Uani 1 1 d . . . . .
O5 O 1.4284(3) 0.5947(3) 0.5473(3) 0.0315(8) Uani 1 1 d . . . . .
N9 N 0.8699(3) 0.5664(3) 0.0447(3) 0.0181(8) Uani 1 1 d . . . . .
N11 N 0.7049(3) 0.5901(3) 0.0977(3) 0.0190(8) Uani 1 1 d . . . . .
N7 N 1.1397(4) 0.7377(3) 0.1266(3) 0.0277(10) Uani 1 1 d . . . . .
N5 N 1.2550(4) 0.8234(3) 0.1898(3) 0.0287(10) Uani 1 1 d . . . . .
N4 N 1.2400(4) 1.1205(3) 0.3170(3) 0.0239(9) Uani 1 1 d . . . . .
N1 N 1.4441(4) 1.0523(3) 0.3834(3) 0.0281(10) Uani 1 1 d . . . . .
N6 N 1.3664(4) 0.7942(3) 0.2090(3) 0.0303(10) Uani 1 1 d . . . . .
N2 N 1.2356(4) 1.0085(4) 0.1268(3) 0.0359(11) Uani 1 1 d . . . . .
N10 N 0.7276(4) 0.6594(3) 0.0505(3) 0.0280(10) Uani 1 1 d . . . . .
C20 C 1.4018(4) 0.6196(4) 0.1613(3) 0.0193(10) Uani 1 1 d . . . . .
C19 C 1.3128(4) 0.6854(4) 0.1555(4) 0.0212(10) Uani 1 1 d . . . . .
N3 N 1.0671(4) 0.9243(3) 0.2845(3) 0.0279(10) Uani 1 1 d . . . . .
C23 C 0.7910(4) 0.5352(4) 0.0931(4) 0.0202(10) Uani 1 1 d . . . . .
H23 H 0.791(4) 0.481(4) 0.121(4) 0.024 Uiso 1 1 d R . . . .
C27 C 0.5084(4) 0.6336(4) 0.1243(4) 0.0204(10) Uani 1 1 d . . . . .
H27 H 0.519140 0.678864 0.089177 0.024 Uiso 1 1 calc R . . . .
C26 C 0.5985(4) 0.5793(4) 0.1403(4) 0.0205(10) Uani 1 1 d . . . . .
C21 C 1.3889(4) 0.5539(4) 0.2150(4) 0.0242(11) Uani 1 1 d . . . . .
H21 H 1.317071 0.544089 0.239457 0.029 Uiso 1 1 calc R . . . .
C22 C 0.8272(4) 0.6424(4) 0.0197(4) 0.0245(11) Uani 1 1 d . . . . .
H22 H 0.865123 0.678910 -0.015942 0.029 Uiso 1 1 calc R . . . .
C25 C 0.5874(5) 0.5140(4) 0.1951(4) 0.0281(12) Uani 1 1 d . . . . .
H25 H 0.649667 0.478966 0.206138 0.034 Uiso 1 1 calc R . . . .
C11 C 1.2672(5) 1.1165(4) 0.1538(4) 0.0307(12) Uani 1 1 d . . . . .
C12 C 1.3025(5) 1.1891(4) 0.2684(4) 0.0273(11) Uani 1 1 d . . . . .
H12A H 1.403134 1.223601 0.306934 0.033 Uiso 1 1 calc R . . . .
H12B H 1.265889 1.247076 0.272767 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0164(5) 1.0050(4) 0.3034(4) 0.0261(11) Uani 1 1 d . . . . .
C18 C 1.0902(5) 1.1052(4) 0.2915(4) 0.0317(12) Uani 1 1 d . . . . .
H18A H 1.046690 1.095708 0.218853 0.038 Uiso 1 1 calc R . . . .
H18B H 1.083354 1.170168 0.339438 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4830(5) 0.5019(4) 0.2330(4) 0.0298(12) Uani 1 1 d . . . . .
H24 H 0.474784 0.459059 0.270632 0.036 Uiso 1 1 calc R . . . .
C5 C 1.4516(5) 1.1476(4) 0.4556(4) 0.0267(11) Uani 1 1 d . . . . .
C6 C 1.3201(5) 1.1689(4) 0.4342(4) 0.0302(12) Uani 1 1 d . . . . .
H6A H 1.264402 1.136013 0.466752 0.036 Uiso 1 1 calc R . . . .
H6B H 1.341873 1.248054 0.465187 0.036 Uiso 1 1 calc R . . . .
C4 C 1.5737(5) 1.2208(4) 0.5422(4) 0.0327(12) Uani 1 1 d . . . . .
H4 H 1.575903 1.286161 0.590370 0.039 Uiso 1 1 calc R . . . .
C13 C 1.0037(5) 0.8327(4) 0.2930(4) 0.0325(13) Uani 1 1 d . . . . .
H13 H 1.038516 0.776584 0.280048 0.039 Uiso 1 1 calc R . . . .
C1 C 1.5608(5) 1.0295(4) 0.3992(4) 0.0378(13) Uani 1 1 d . . . . .
H1 H 1.557115 0.963353 0.351084 0.045 Uiso 1 1 calc R . . . .
C3 C 1.6900(5) 1.1970(5) 0.5568(4) 0.0376(14) Uani 1 1 d . . . . .
H3 H 1.772378 1.245649 0.615554 0.045 Uiso 1 1 calc R . . . .
C2 C 1.6864(5) 1.1010(5) 0.4847(4) 0.0405(15) Uani 1 1 d . . . . .
H2 H 1.766148 1.084219 0.492925 0.049 Uiso 1 1 calc R . . . .
C14 C 0.8894(5) 0.8182(5) 0.3200(4) 0.0370(13) Uani 1 1 d . . . . .
H14 H 0.849199 0.754333 0.326995 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9004(5) 0.9950(5) 0.3293(5) 0.0409(14) Uani 1 1 d . . . . .
H16 H 0.866533 1.051688 0.341789 0.049 Uiso 1 1 calc R . . . .
C10 C 1.2734(6) 1.1607(5) 0.0810(5) 0.0475(16) Uani 1 1 d . . . . .
H10 H 1.295625 1.236173 0.101539 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8359(6) 0.8991(5) 0.3363(5) 0.0478(16) Uani 1 1 d . . . . .
H15 H 0.756433 0.889763 0.352033 0.057 Uiso 1 1 calc R . . . .
C7 C 1.2085(7) 0.9422(5) 0.0262(5) 0.0557(18) Uani 1 1 d . . . . .
H7 H 1.185794 0.866828 0.006715 0.067 Uiso 1 1 calc R . . . .
C9 C 1.2464(8) 1.0920(6) -0.0211(5) 0.068(2) Uani 1 1 d . . . . .
H9 H 1.250831 1.120396 -0.070860 0.082 Uiso 1 1 calc R . . . .
C8 C 1.2129(8) 0.9812(6) -0.0500(5) 0.071(2) Uani 1 1 d . . . . .
H8 H 1.193508 0.933135 -0.119598 0.085 Uiso 1 1 calc R . . . .
O1W O 0.4171(14) 0.7688(10) -0.0150(8) 0.128(5) Uani 0.5 1 d . U . . .
H1WA H 0.368303 0.688480 -0.045536 0.192 Uiso 0.5 1 d R . . . .
H1WB H 0.355243 0.778510 -0.056256 0.192 Uiso 0.5 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O8 1.946(3) . ?
Mo1 O7 1.683(3) . ?
Mo1 O11 1.936(3) . ?
Mo1 O13 2.350(3) 2_766 ?
Mo1 O13 2.192(3) . ?
Mo1 O3 1.741(3) . ?
Mo2 O8 2.325(3) . ?
Mo2 O11 1.992(3) 2_766 ?
Mo2 O6 1.694(3) . ?
Mo2 O4 1.906(3) . ?
Mo2 O13 2.361(3) 2_766 ?
Mo2 O5 1.688(3) . ?
Mo3 O8 1.984(3) . ?
Mo3 O11 2.339(3) 2_766 ?
Mo3 O10 1.697(3) . ?
Mo3 O13 2.315(3) . ?
Mo3 O12 1.909(3) . ?
Mo3 O9 1.697(3) . ?
Mo4 O2 1.691(3) . ?
Mo4 O4 1.904(3) . ?
Mo4 O13 2.376(3) 2_766 ?
Mo4 O1 1.711(3) . ?
Mo4 O12 1.919(3) 2_766 ?
Mo4 O3 2.372(3) . ?
Cu2 O1 2.325(3) 2_765 ?
Cu2 O1 2.325(3) . ?
Cu2 N8 2.091(4) 2_765 ?
Cu2 N8 2.091(4) . ?
Cu2 N9 1.990(3) 2_765 ?
Cu2 N9 1.990(3) . ?
Cu1 N5 1.967(4) . ?
Cu1 N4 2.004(4) . ?
Cu1 N1 2.089(4) . ?
Cu1 N2 2.044(4) . ?
Cu1 N3 2.120(4) . ?
N8 N7 1.341(5) . ?
N8 C19 1.357(5) . ?
N9 C23 1.314(5) . ?
N9 C22 1.359(6) . ?
N11 N10 1.357(5) . ?
N11 C23 1.339(5) . ?
N11 C26 1.435(5) . ?
N7 N5 1.302(5) . ?
N5 N6 1.346(5) . ?
N4 C12 1.487(6) . ?
N4 C18 1.491(6) . ?
N4 C6 1.486(6) . ?
N1 C5 1.349(6) . ?
N1 C1 1.348(6) . ?
N6 C19 1.319(6) . ?
N2 C11 1.335(6) . ?
N2 C7 1.334(7) . ?
N10 C22 1.310(5) . ?
C20 C19 1.481(6) . ?
C20 C27 1.386(6) 1_655 ?
C20 C21 1.378(6) . ?
N3 C17 1.343(6) . ?
N3 C13 1.338(6) . ?
C23 H23 0.95(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.383(6) . ?
C26 C25 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C24 1.397(6) 1_655 ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.371(6) . ?
C11 C12 1.499(7) . ?
C11 C10 1.384(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C17 C18 1.500(7) . ?
C17 C16 1.382(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C24 H24 0.9300 . ?
C5 C6 1.486(6) . ?
C5 C4 1.378(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.350(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.373(7) . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.365(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.361(8) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.380(9) . ?
C9 H9 0.9300 . ?
C9 C8 1.365(9) . ?
C8 H8 0.9300 . ?
O1W H1WA 0.9785 . ?
O1W H1WB 0.8329 . ?

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
O8 Mo1 O13 77.43(11) . . ?
O8 Mo1 O13 77.88(11) . 2_766 ?
O7 Mo1 O8 100.76(14) . . ?
O7 Mo1 O11 101.65(14) . . ?
O7 Mo1 O13 96.98(13) . . ?
O7 Mo1 O13 173.05(13) . 2_766 ?
O7 Mo1 O3 104.83(15) . . ?
O11 Mo1 O8 149.03(12) . . ?
O11 Mo1 O13 78.87(11) . . ?
O11 Mo1 O13 77.28(11) . 2_766 ?
O13 Mo1 O13 76.07(11) . 2_766 ?
O3 Mo1 O8 97.54(13) . . ?
O3 Mo1 O11 97.08(13) . . ?
O3 Mo1 O13 158.17(13) . . ?
O3 Mo1 O13 82.11(12) . 2_766 ?
O8 Mo2 O13 70.90(10) . 2_766 ?
O11 Mo2 O8 71.70(11) 2_766 . ?
O11 Mo2 O13 73.80(10) 2_766 2_766 ?
O6 Mo2 O8 161.84(13) . . ?
O6 Mo2 O11 96.55(14) . 2_766 ?
O6 Mo2 O4 100.76(15) . . ?
O6 Mo2 O13 92.80(13) . 2_766 ?
O4 Mo2 O8 83.22(12) . . ?
O4 Mo2 O11 145.11(12) . 2_766 ?
O4 Mo2 O13 75.31(11) . 2_766 ?
O5 Mo2 O8 90.45(13) . . ?
O5 Mo2 O11 101.52(14) . 2_766 ?
O5 Mo2 O6 105.75(16) . . ?
O5 Mo2 O4 102.56(14) . . ?
O5 Mo2 O13 161.34(14) . 2_766 ?
O8 Mo3 O11 71.52(11) . 2_766 ?
O8 Mo3 O13 73.84(10) . . ?
O10 Mo3 O8 97.66(14) . . ?
O10 Mo3 O11 164.43(13) . 2_766 ?
O10 Mo3 O13 95.75(13) . . ?
O10 Mo3 O12 101.38(15) . . ?
O10 Mo3 O9 105.09(17) . . ?
O13 Mo3 O11 70.79(10) . 2_766 ?
O12 Mo3 O8 145.94(12) . . ?
O12 Mo3 O11 83.43(12) . 2_766 ?
O12 Mo3 O13 76.36(11) . . ?
O9 Mo3 O8 102.00(14) . . ?
O9 Mo3 O11 88.43(14) . 2_766 ?
O9 Mo3 O13 159.14(15) . . ?
O9 Mo3 O12 99.95(14) . . ?
O2 Mo4 O4 100.35(14) . . ?
O2 Mo4 O13 96.92(13) . 2_766 ?
O2 Mo4 O1 104.33(16) . . ?
O2 Mo4 O12 99.81(14) . 2_766 ?
O2 Mo4 O3 166.99(14) . . ?
O4 Mo4 O13 74.98(11) . 2_766 ?
O4 Mo4 O12 145.21(13) . 2_766 ?
O4 Mo4 O3 76.83(12) . . ?
O1 Mo4 O4 101.18(14) . . ?
O1 Mo4 O13 158.74(13) . 2_766 ?
O1 Mo4 O12 100.90(13) . 2_766 ?
O1 Mo4 O3 88.67(13) . . ?
O12 Mo4 O13 74.68(11) 2_766 2_766 ?
O12 Mo4 O3 77.15(12) 2_766 . ?
O3 Mo4 O13 70.07(10) . 2_766 ?
O1 Cu2 O1 180.0 2_765 . ?
N8 Cu2 O1 89.16(13) . . ?
N8 Cu2 O1 90.84(13) 2_765 . ?
N8 Cu2 O1 89.16(13) 2_765 2_765 ?
N8 Cu2 O1 90.84(13) . 2_765 ?
N8 Cu2 N8 180.0 2_765 . ?
N9 Cu2 O1 91.98(13) . 2_765 ?
N9 Cu2 O1 91.98(13) 2_765 . ?
N9 Cu2 O1 88.02(13) 2_765 2_765 ?
N9 Cu2 O1 88.02(13) . . ?
N9 Cu2 N8 88.47(14) . 2_765 ?
N9 Cu2 N8 91.53(14) . . ?
N9 Cu2 N8 88.47(14) 2_765 . ?
N9 Cu2 N8 91.53(14) 2_765 2_765 ?
N9 Cu2 N9 180.0 . 2_765 ?
N5 Cu1 N4 178.21(15) . . ?
N5 Cu1 N1 100.55(16) . . ?
N5 Cu1 N2 97.59(18) . . ?
N5 Cu1 N3 98.20(16) . . ?
N4 Cu1 N1 81.24(15) . . ?
N4 Cu1 N2 81.59(17) . . ?
N4 Cu1 N3 80.83(15) . . ?
N1 Cu1 N3 118.75(16) . . ?
N2 Cu1 N1 116.56(17) . . ?
N2 Cu1 N3 117.82(16) . . ?
Mo1 O8 Mo2 111.44(13) . . ?
Mo1 O8 Mo3 110.13(13) . . ?
Mo3 O8 Mo2 103.72(12) . . ?
Mo1 O11 Mo2 110.28(13) . 2_766 ?
Mo1 O11 Mo3 111.09(12) . 2_766 ?
Mo2 O11 Mo3 102.98(12) 2_766 2_766 ?
Mo4 O4 Mo2 116.77(15) . . ?
Mo1 O13 Mo1 103.93(11) . 2_766 ?
Mo1 O13 Mo2 97.27(10) 2_766 2_766 ?
Mo1 O13 Mo2 90.04(9) . 2_766 ?
Mo1 O13 Mo3 91.20(10) . . ?
Mo1 O13 Mo4 94.13(10) 2_766 2_766 ?
Mo1 O13 Mo4 161.90(14) . 2_766 ?
Mo2 O13 Mo4 86.45(9) 2_766 2_766 ?
Mo3 O13 Mo1 98.45(10) . 2_766 ?
Mo3 O13 Mo2 163.43(14) . 2_766 ?
Mo3 O13 Mo4 87.25(9) . 2_766 ?
Mo4 O1 Cu2 171.76(18) . . ?
Mo3 O12 Mo4 115.45(14) . 2_766 ?
Mo1 O3 Mo4 113.68(15) . . ?
N7 N8 Cu2 113.7(3) . . ?
N7 N8 C19 105.5(4) . . ?
C19 N8 Cu2 140.8(3) . . ?
C23 N9 Cu2 127.1(3) . . ?
C23 N9 C22 103.9(4) . . ?
C22 N9 Cu2 128.4(3) . . ?
N10 N11 C26 122.0(4) . . ?
C23 N11 N10 109.5(4) . . ?
C23 N11 C26 128.5(4) . . ?
N5 N7 N8 107.7(3) . . ?
N7 N5 Cu1 120.6(3) . . ?
N7 N5 N6 111.6(4) . . ?
N6 N5 Cu1 127.6(3) . . ?
C12 N4 Cu1 108.3(3) . . ?
C12 N4 C18 110.4(4) . . ?
C18 N4 Cu1 108.5(3) . . ?
C6 N4 Cu1 106.9(3) . . ?
C6 N4 C12 111.5(4) . . ?
C6 N4 C18 111.2(4) . . ?
C5 N1 Cu1 111.4(3) . . ?
C1 N1 Cu1 130.6(4) . . ?
C1 N1 C5 117.6(4) . . ?
C19 N6 N5 104.1(4) . . ?
C11 N2 Cu1 112.4(3) . . ?
C7 N2 Cu1 129.2(4) . . ?
C7 N2 C11 118.3(5) . . ?
C22 N10 N11 103.3(4) . . ?
C27 C20 C19 120.4(4) 1_655 . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 C27 119.7(4) . 1_655 ?
N8 C19 C20 127.8(4) . . ?
N6 C19 N8 111.1(4) . . ?
N6 C19 C20 121.1(4) . . ?
C17 N3 Cu1 111.5(3) . . ?
C13 N3 Cu1 130.1(3) . . ?
C13 N3 C17 118.3(4) . . ?
N9 C23 N11 109.7(4) . . ?
N9 C23 H23 127(3) . . ?
N11 C23 H23 123(3) . . ?
C20 C27 H27 120.4 1_455 . ?
C26 C27 C20 119.1(4) . 1_455 ?
C26 C27 H27 120.4 . . ?
C27 C26 N11 119.0(4) . . ?
C27 C26 C25 121.6(4) . . ?
C25 C26 N11 119.4(4) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C24 120.5(4) . 1_655 ?
C24 C21 H21 119.8 1_655 . ?
N9 C22 H22 123.2 . . ?
N10 C22 N9 113.6(4) . . ?
N10 C22 H22 123.2 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
N2 C11 C12 116.8(5) . . ?
N2 C11 C10 121.9(5) . . ?
C10 C11 C12 121.3(5) . . ?
N4 C12 C11 109.0(4) . . ?
N4 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C17 C18 116.1(4) . . ?
N3 C17 C16 122.0(5) . . ?
C16 C17 C18 121.9(5) . . ?
N4 C18 C17 109.3(4) . . ?
N4 C18 H18A 109.8 . . ?
N4 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C21 C24 H24 119.9 1_455 . ?
C25 C24 C21 120.1(5) . 1_455 ?
C25 C24 H24 119.9 . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 122.0(5) . . ?
C4 C5 C6 122.5(5) . . ?
N4 C6 C5 109.4(4) . . ?
N4 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.1 . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.7(5) . . ?
C14 C13 H13 118.7 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 H16 120.7 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 H10 120.5 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C7 H7 118.7 . . ?
N2 C7 C8 122.6(6) . . ?
C8 C7 H7 118.7 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.7(6) . . ?
C8 C9 H9 120.2 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(6) . . ?
C9 C8 H8 120.7 . . ?
H1WA O1W H1WB 95.1 . . ?

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
Cu2 N8 N7 N5 -179.3(3) . . . . ?
Cu2 N8 C19 N6 178.2(4) . . . . ?
Cu2 N8 C19 C20 -4.9(8) . . . . ?
Cu2 N9 C23 N11 -172.1(3) . . . . ?
Cu2 N9 C22 N10 172.0(3) . . . . ?
Cu1 N5 N6 C19 173.4(3) . . . . ?
Cu1 N4 C12 C11 35.9(4) . . . . ?
Cu1 N4 C18 C17 40.3(5) . . . . ?
Cu1 N4 C6 C5 42.5(4) . . . . ?
Cu1 N1 C5 C6 5.5(5) . . . . ?
Cu1 N1 C5 C4 -173.5(4) . . . . ?
Cu1 N1 C1 C2 171.7(4) . . . . ?
Cu1 N2 C11 C12 -1.9(5) . . . . ?
Cu1 N2 C11 C10 175.4(4) . . . . ?
Cu1 N2 C7 C8 -174.6(5) . . . . ?
Cu1 N3 C17 C18 4.5(5) . . . . ?
Cu1 N3 C17 C16 -177.3(4) . . . . ?
Cu1 N3 C13 C14 175.5(4) . . . . ?
O8 Mo1 O3 Mo4 75.96(15) . . . . ?
O7 Mo1 O3 Mo4 179.24(14) . . . . ?
O11 Mo1 O3 Mo4 -76.67(15) . . . . ?
O13 Mo1 O3 Mo4 1.0(4) . . . . ?
O13 Mo1 O3 Mo4 -0.62(12) 2_766 . . . ?
N8 N7 N5 Cu1 -174.0(3) . . . . ?
N8 N7 N5 N6 0.9(5) . . . . ?
N11 N10 C22 N9 -0.2(5) . . . . ?
N11 C26 C25 C24 -178.3(4) . . . . ?
N7 N8 C19 N6 -0.3(5) . . . . ?
N7 N8 C19 C20 176.5(4) . . . . ?
N7 N5 N6 C19 -1.0(5) . . . . ?
N5 N6 C19 N8 0.8(5) . . . . ?
N5 N6 C19 C20 -176.3(4) . . . . ?
N1 C5 C6 N4 -32.1(6) . . . . ?
N1 C5 C4 C3 -0.5(8) . . . . ?
N1 C1 C2 C3 1.6(9) . . . . ?
N2 C11 C12 N4 -22.7(6) . . . . ?
N2 C11 C10 C9 0.0(9) . . . . ?
N2 C7 C8 C9 0.0(11) . . . . ?
N10 N11 C23 N9 0.1(5) . . . . ?
N10 N11 C26 C27 5.9(6) . . . . ?
N10 N11 C26 C25 -174.9(4) . . . . ?
C20 C27 C26 N11 177.3(4) 1_455 . . . ?
C20 C27 C26 C25 -2.0(7) 1_455 . . . ?
C19 N8 N7 N5 -0.3(5) . . . . ?
C19 C20 C21 C24 -172.1(4) . . . 1_655 ?
N3 C17 C18 N4 -29.5(6) . . . . ?
N3 C17 C16 C15 0.3(8) . . . . ?
N3 C13 C14 C15 1.7(8) . . . . ?
C23 N9 C22 N10 0.2(5) . . . . ?
C23 N11 N10 C22 0.0(5) . . . . ?
C23 N11 C26 C27 -171.4(4) . . . . ?
C23 N11 C26 C25 7.8(7) . . . . ?
C27 C20 C19 N8 120.2(5) 1_655 . . . ?
C27 C20 C19 N6 -63.2(6) 1_655 . . . ?
C27 C20 C21 C24 0.4(7) 1_655 . . 1_655 ?
C27 C26 C25 C24 1.0(7) . . . . ?
C26 N11 N10 C22 -177.8(4) . . . . ?
C26 N11 C23 N9 177.7(4) . . . . ?
C26 C25 C24 C21 0.7(7) . . . 1_455 ?
C21 C20 C19 N8 -67.3(6) . . . . ?
C21 C20 C19 N6 109.3(5) . . . . ?
C22 N9 C23 N11 -0.2(5) . . . . ?
C11 N2 C7 C8 0.4(9) . . . . ?
C11 C10 C9 C8 0.5(10) . . . . ?
C12 N4 C18 C17 158.8(4) . . . . ?
C12 N4 C6 C5 -75.6(5) . . . . ?
C12 C11 C10 C9 177.1(6) . . . . ?
C17 N3 C13 C14 0.1(7) . . . . ?
C17 C16 C15 C14 1.4(9) . . . . ?
C18 N4 C12 C11 -82.7(5) . . . . ?
C18 N4 C6 C5 160.7(4) . . . . ?
C18 C17 C16 C15 178.4(5) . . . . ?
C5 N1 C1 C2 -1.4(8) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C6 N4 C12 C11 153.2(4) . . . . ?
C6 N4 C18 C17 -77.0(5) . . . . ?
C6 C5 C4 C3 -179.5(5) . . . . ?
C4 C5 C6 N4 147.0(5) . . . . ?
C4 C3 C2 C1 -1.3(8) . . . . ?
C13 N3 C17 C18 -179.2(4) . . . . ?
C13 N3 C17 C16 -1.1(7) . . . . ?
C13 C14 C15 C16 -2.4(8) . . . . ?
C1 N1 C5 C6 179.9(5) . . . . ?
C1 N1 C5 C4 0.8(7) . . . . ?
C16 C17 C18 N4 152.3(5) . . . . ?
C10 C11 C12 N4 160.0(5) . . . . ?
C10 C9 C8 C7 -0.5(11) . . . . ?
C7 N2 C11 C12 -177.7(5) . . . . ?
C7 N2 C11 C10 -0.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
