# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_2
_audit_block_doi                 10.5517/ccdc.csd.cc2dp7fs
_database_code_depnum_ccdc_archive 'CCDC 2224945'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 2(C26 H22 N2 O4)'
_chemical_formula_sum            'C52 H44 Mo8 N4 O34'
_chemical_formula_weight         2036.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.9560(6)
_cell_length_b                   11.1745(6)
_cell_length_c                   15.9449(11)
_cell_angle_alpha                69.5270(10)
_cell_angle_beta                 73.0910(10)
_cell_angle_gamma                63.6740(10)
_cell_volume                     1617.57(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0357 before and 0.0259 after correction.
The Ratio of minimum to maximum transmission is 0.9004.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6219
_reflns_number_total             8027
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.029
_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)+(0.0282P)²+1.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0734
_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) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C9(H9), C14(H14), C17(H17), C18(H18), C6(H6), C12(H12),
 C5(H5), C4(H4), C13(H13), C3(H3), C21(H21), C25(H25), C23(H23), C24(H24)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo3 Mo -0.13848(3) 1.14702(3) 0.44116(2) 0.02201(7) Uani 1 1 d . . . . .
Mo1 Mo -0.11637(3) 0.78966(3) 0.47682(2) 0.02756(8) Uani 1 1 d . . . . .
Mo4 Mo 0.23632(3) 1.09384(3) 0.33815(2) 0.02844(8) Uani 1 1 d . . . . .
O16 O 0.2650(2) 1.1008(2) 0.44741(16) 0.0289(5) Uani 1 1 d . . . . .
O14 O 0.0179(2) 1.1722(3) 0.42684(16) 0.0305(5) Uani 1 1 d . . . . .
O8 O 0.0701(2) 0.7464(3) 0.41308(17) 0.0329(6) Uani 1 1 d . . . . .
O11 O 0.1358(2) 1.0419(3) 0.28674(15) 0.0322(6) Uani 1 1 d . . . . .
O6 O -0.2059(3) 0.8133(3) 0.39783(17) 0.0375(6) Uani 1 1 d . . . . .
O5 O -0.0973(3) 0.6294(3) 0.54564(18) 0.0376(6) Uani 1 1 d . . . . .
O12 O -0.2128(2) 1.1155(2) 0.55765(16) 0.0317(5) Uani 1 1 d . . . . .
O7 O -0.1013(3) 1.0040(3) 0.40049(16) 0.0349(6) Uani 1 1 d . . . . .
O13 O -0.2507(3) 1.2908(3) 0.38013(18) 0.0407(7) Uani 1 1 d . . . . .
O17 O 0.4011(3) 1.0013(3) 0.29705(18) 0.0426(7) Uani 1 1 d . . . . .
O15 O 0.2049(3) 1.2587(3) 0.27314(18) 0.0478(7) Uani 1 1 d . . . . .
O10 O 0.3034(3) 0.7598(3) 0.28659(19) 0.0479(7) Uani 1 1 d . . . . .
N2 N 0.7449(3) 0.5757(3) 0.3037(2) 0.0350(7) Uani 1 1 d . . . . .
N1 N 0.4645(3) 0.7705(3) 0.70790(19) 0.0324(7) Uani 1 1 d . . . . .
O9 O 0.0563(3) 0.8831(3) 0.2299(2) 0.0562(8) Uani 1 1 d . . . . .
O1 O 0.1509(3) 0.4532(4) 1.1110(2) 0.0624(9) Uani 1 1 d . . . . .
H1 H 0.174200 0.395749 1.158197 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6275(3) 0.6305(4) 0.4696(2) 0.0280(7) Uani 1 1 d . . . . .
C10 C 0.4896(3) 0.8159(4) 0.5496(2) 0.0284(7) Uani 1 1 d . . . . .
H10 H 0.470724 0.878384 0.493823 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7633(4) 0.5410(3) 0.4545(3) 0.0310(8) Uani 1 1 d . . . . .
H16 H 0.815669 0.497751 0.501060 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5702(3) 0.6774(4) 0.5544(2) 0.0283(7) Uani 1 1 d . . . . .
C9 C 0.4378(3) 0.8600(4) 0.6275(2) 0.0290(8) Uani 1 1 d . . . . .
H9 H 0.383750 0.952747 0.624425 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5497(4) 0.6836(4) 0.4010(3) 0.0380(9) Uani 1 1 d . . . . .
H14 H 0.456502 0.739139 0.410641 0.046 Uiso 1 1 calc R U . . .
O2 O 0.3434(4) 0.4796(4) 1.1028(2) 0.0781(12) Uani 1 1 d . . . . .
C17 C 0.8203(4) 0.5163(4) 0.3706(3) 0.0333(8) Uani 1 1 d . . . . .
H17 H 0.912167 0.457699 0.359968 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2943(4) 0.7615(4) 0.8492(2) 0.0359(9) Uani 1 1 d . . . . .
C18 C 0.6106(4) 0.6539(4) 0.3192(3) 0.0426(10) Uani 1 1 d . . . . .
H18 H 0.557894 0.688503 0.273398 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2159(4) 0.6121(4) 0.9822(2) 0.0359(9) Uani 1 1 d . . . . .
C6 C 0.1723(4) 0.8055(4) 0.8177(2) 0.0386(9) Uani 1 1 d . . . . .
H6 H 0.156985 0.871114 0.762577 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4022(4) 0.8189(5) 0.7933(2) 0.0428(10) Uani 1 1 d . . . . .
H8A H 0.473997 0.789359 0.828582 0.051 Uiso 1 1 calc R U . . .
H8B H 0.360661 0.919093 0.777838 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5978(4) 0.5883(4) 0.6386(3) 0.0418(9) Uani 1 1 d . . . . .
H12 H 0.653964 0.495507 0.643386 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8091(5) 0.5549(4) 0.2118(3) 0.0480(11) Uani 1 1 d . . . . .
H19A H 0.763583 0.511128 0.195231 0.058 Uiso 1 1 calc R U . . .
H19B H 0.905529 0.494187 0.211738 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7978(4) 0.6914(4) 0.1431(3) 0.0415(10) Uani 1 1 d . . . . .
C5 C 0.0727(4) 0.7520(4) 0.8684(3) 0.0425(10) Uani 1 1 d . . . . .
H5 H -0.009341 0.782139 0.847204 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3150(4) 0.6660(4) 0.9313(2) 0.0403(9) Uani 1 1 d . . . . .
H4 H 0.396312 0.637150 0.953038 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5430(4) 0.6364(4) 0.7140(3) 0.0467(10) Uani 1 1 d . . . . .
H13 H 0.559913 0.575687 0.770512 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0950(4) 0.6545(4) 0.9500(2) 0.0387(9) Uani 1 1 d . . . . .
H3 H 0.029013 0.617405 0.983293 0.046 Uiso 1 1 calc R U . . .
C1 C 0.2444(4) 0.5102(5) 1.0704(3) 0.0493(11) Uani 1 1 d . . . . .
O4 O 0.6241(5) 1.0212(5) -0.1188(3) 0.1016(15) Uani 1 1 d . . . . .
H4A H 0.578056 1.042023 -0.157797 0.152 Uiso 1 1 calc R U . . .
O3 O 0.5915(5) 0.8243(6) -0.0747(3) 0.1133(18) Uani 1 1 d . . . . .
C21 C 0.7273(4) 0.7362(5) 0.0729(3) 0.0513(12) Uani 1 1 d . . . . .
H21 H 0.686579 0.682050 0.067967 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8586(5) 0.7721(5) 0.1505(3) 0.0560(12) Uani 1 1 d . . . . .
H25 H 0.906402 0.742422 0.198208 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6372(6) 0.8958(7) -0.0667(4) 0.0712(16) Uani 1 1 d . . . . .
C23 C 0.7748(6) 0.9397(6) 0.0168(3) 0.0684(15) Uani 1 1 d . . . . .
H23 H 0.766081 1.024047 -0.025486 0.082 Uiso 1 1 calc R U . . .
C22 C 0.7155(5) 0.8598(6) 0.0093(3) 0.0570(13) Uani 1 1 d . . . . .
C24 C 0.8484(6) 0.8959(6) 0.0875(4) 0.0695(15) Uani 1 1 d . . . . .
H24 H 0.889946 0.949713 0.091902 0.083 Uiso 1 1 calc R U . . .
Mo2 Mo 0.13619(3) 0.86369(3) 0.31213(2) 0.03621(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O14 1.795(2) . ?
Mo3 O12 1.776(2) . ?
Mo3 O7 1.770(2) . ?
Mo3 O13 1.700(2) . ?
Mo1 O16 1.932(2) 2_576 ?
Mo1 O14 2.352(2) 2_576 ?
Mo1 O8 1.923(2) . ?
Mo1 O6 1.695(2) . ?
Mo1 O5 1.698(2) . ?
Mo1 O7 2.333(2) . ?
Mo4 O16 1.891(2) . ?
Mo4 O14 2.352(2) . ?
Mo4 O11 1.910(2) . ?
Mo4 O12 2.422(2) 2_576 ?
Mo4 O17 1.699(3) . ?
Mo4 O15 1.702(3) . ?
O8 Mo2 1.876(2) . ?
O11 Mo2 1.886(3) . ?
O10 Mo2 1.697(3) . ?
N2 C17 1.338(5) . ?
N2 C18 1.337(5) . ?
N2 C19 1.480(5) . ?
N1 C9 1.339(4) . ?
N1 C8 1.504(5) . ?
N1 C13 1.341(5) . ?
O9 Mo2 1.684(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.334(5) . ?
C15 C16 1.383(5) . ?
C15 C11 1.485(5) . ?
C15 C14 1.384(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(5) . ?
C10 C9 1.370(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(5) . ?
C11 C12 1.385(5) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C18 1.363(5) . ?
O2 C1 1.197(5) . ?
C17 H17 0.9300 . ?
C7 C6 1.383(5) . ?
C7 C8 1.504(5) . ?
C7 C4 1.373(5) . ?
C18 H18 0.9300 . ?
C2 C4 1.388(5) . ?
C2 C3 1.382(5) . ?
C2 C1 1.481(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.357(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.512(6) . ?
C20 C21 1.366(6) . ?
C20 C25 1.388(6) . ?
C5 H5 0.9300 . ?
C5 C3 1.377(5) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
O4 H4A 0.8200 . ?
O4 C26 1.323(7) . ?
O3 C26 1.169(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(7) . ?
C26 C22 1.526(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.367(7) . ?
C23 C24 1.397(7) . ?
C24 H24 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
O12 Mo3 O14 110.12(11) . . ?
O7 Mo3 O14 109.36(12) . . ?
O7 Mo3 O12 109.40(11) . . ?
O13 Mo3 O14 108.97(12) . . ?
O13 Mo3 O12 109.98(12) . . ?
O13 Mo3 O7 109.00(12) . . ?
O16 Mo1 O14 72.22(8) 2_576 2_576 ?
O16 Mo1 O7 81.34(9) 2_576 . ?
O8 Mo1 O16 147.34(10) . 2_576 ?
O8 Mo1 O14 80.15(9) . 2_576 ?
O8 Mo1 O7 75.36(10) . . ?
O6 Mo1 O16 98.77(11) . 2_576 ?
O6 Mo1 O14 163.20(11) . 2_576 ?
O6 Mo1 O8 103.14(12) . . ?
O6 Mo1 O5 105.23(12) . . ?
O6 Mo1 O7 88.54(11) . . ?
O5 Mo1 O16 99.36(11) . 2_576 ?
O5 Mo1 O14 90.44(10) . 2_576 ?
O5 Mo1 O8 97.91(12) . . ?
O5 Mo1 O7 165.85(10) . . ?
O7 Mo1 O14 76.25(9) . 2_576 ?
O16 Mo4 O14 72.89(9) . . ?
O16 Mo4 O11 144.71(10) . . ?
O16 Mo4 O12 78.19(9) . 2_576 ?
O14 Mo4 O12 75.87(8) . 2_576 ?
O11 Mo4 O14 80.58(9) . . ?
O11 Mo4 O12 73.00(9) . 2_576 ?
O17 Mo4 O16 99.48(11) . . ?
O17 Mo4 O14 165.37(11) . . ?
O17 Mo4 O11 100.69(12) . . ?
O17 Mo4 O12 90.47(11) . 2_576 ?
O17 Mo4 O15 104.82(14) . . ?
O15 Mo4 O16 102.58(12) . . ?
O15 Mo4 O14 89.21(12) . . ?
O15 Mo4 O11 99.85(12) . . ?
O15 Mo4 O12 164.23(11) . 2_576 ?
Mo4 O16 Mo1 120.73(11) . 2_576 ?
Mo3 O14 Mo1 133.13(12) . 2_576 ?
Mo3 O14 Mo4 132.95(12) . . ?
Mo4 O14 Mo1 89.86(7) . 2_576 ?
Mo2 O8 Mo1 126.56(13) . . ?
Mo2 O11 Mo4 126.62(13) . . ?
Mo3 O12 Mo4 129.72(12) . 2_576 ?
Mo3 O7 Mo1 130.72(12) . . ?
C17 N2 C19 120.3(3) . . ?
C18 N2 C17 120.5(3) . . ?
C18 N2 C19 119.2(3) . . ?
C9 N1 C8 120.0(3) . . ?
C9 N1 C13 120.9(3) . . ?
C13 N1 C8 119.1(3) . . ?
C1 O1 H1 109.5 . . ?
C16 C15 C11 120.7(3) . . ?
C16 C15 C14 118.4(3) . . ?
C14 C15 C11 120.8(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C10 C11 C15 119.3(3) . . ?
C12 C11 C15 122.3(3) . . ?
C12 C11 C10 118.3(3) . . ?
N1 C9 C10 120.5(3) . . ?
N1 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C15 C14 H14 120.2 . . ?
C18 C14 C15 119.6(3) . . ?
C18 C14 H14 120.2 . . ?
N2 C17 C16 120.6(3) . . ?
N2 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C6 C7 C8 119.7(4) . . ?
C4 C7 C6 119.4(4) . . ?
C4 C7 C8 120.9(3) . . ?
N2 C18 C14 121.0(3) . . ?
N2 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C4 C2 C1 118.0(3) . . ?
C3 C2 C4 119.8(3) . . ?
C3 C2 C1 122.3(4) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C7 C8 N1 110.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 C20 110.7(3) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 C25 119.4(4) . . ?
C25 C20 C19 120.5(4) . . ?
C6 C5 H5 119.9 . . ?
C3 C5 C6 120.2(4) . . ?
C3 C5 H5 119.9 . . ?
C7 C4 C2 120.8(3) . . ?
C7 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
N1 C13 C12 120.7(4) . . ?
N1 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C2 C3 H3 120.2 . . ?
C5 C3 C2 119.7(4) . . ?
C5 C3 H3 120.2 . . ?
O1 C1 C2 114.3(4) . . ?
O2 C1 O1 122.3(4) . . ?
O2 C1 C2 123.4(4) . . ?
C26 O4 H4A 109.5 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
O4 C26 C22 109.7(6) . . ?
O3 C26 O4 125.9(6) . . ?
O3 C26 C22 124.4(6) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C21 C22 C26 115.9(5) . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 C26 124.7(5) . . ?
C25 C24 C23 119.1(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
O8 Mo2 O11 135.06(10) . . ?
O10 Mo2 O8 102.26(12) . . ?
O10 Mo2 O11 105.77(12) . . ?
O9 Mo2 O8 103.38(13) . . ?
O9 Mo2 O11 101.76(13) . . ?
O9 Mo2 O10 106.00(15) . . ?

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 O8 Mo2 O11 55.6(2) . . . . ?
Mo1 O8 Mo2 O10 -176.72(16) . . . . ?
Mo1 O8 Mo2 O9 -66.74(19) . . . . ?
Mo4 O11 Mo2 O8 68.6(2) . . . . ?
Mo4 O11 Mo2 O10 -57.92(18) . . . . ?
Mo4 O11 Mo2 O9 -168.49(17) . . . . ?
O14 Mo3 O12 Mo4 -111.25(15) . . . 2_576 ?
O14 Mo3 O7 Mo1 114.50(17) . . . . ?
O14 Mo4 O16 Mo1 -19.08(12) . . . 2_576 ?
O11 Mo4 O16 Mo1 -62.1(2) . . . 2_576 ?
O12 Mo3 O14 Mo1 -12.8(2) . . . 2_576 ?
O12 Mo3 O14 Mo4 137.36(16) . . . . ?
O12 Mo3 O7 Mo1 -6.2(2) . . . . ?
O12 Mo4 O16 Mo1 -97.75(13) 2_576 . . 2_576 ?
O7 Mo3 O14 Mo1 -133.07(16) . . . 2_576 ?
O7 Mo3 O14 Mo4 17.1(2) . . . . ?
O7 Mo3 O12 Mo4 8.96(19) . . . 2_576 ?
O13 Mo3 O14 Mo1 107.88(18) . . . 2_576 ?
O13 Mo3 O14 Mo4 -101.94(18) . . . . ?
O13 Mo3 O12 Mo4 128.65(15) . . . 2_576 ?
O13 Mo3 O7 Mo1 -126.47(17) . . . . ?
O17 Mo4 O16 Mo1 173.76(14) . . . 2_576 ?
O15 Mo4 O16 Mo1 66.13(16) . . . 2_576 ?
N2 C19 C20 C21 -119.0(4) . . . . ?
N2 C19 C20 C25 61.1(5) . . . . ?
C15 C16 C17 N2 -1.4(5) . . . . ?
C15 C11 C12 C13 180.0(4) . . . . ?
C15 C14 C18 N2 -0.9(6) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C16 C15 C11 C10 135.5(3) . . . . ?
C16 C15 C11 C12 -42.4(5) . . . . ?
C16 C15 C14 C18 -4.2(6) . . . . ?
C11 C15 C16 C17 -169.7(3) . . . . ?
C11 C15 C14 C18 170.8(4) . . . . ?
C11 C10 C9 N1 0.0(5) . . . . ?
C11 C12 C13 N1 -1.6(6) . . . . ?
C9 N1 C8 C7 110.0(4) . . . . ?
C9 N1 C13 C12 0.4(6) . . . . ?
C9 C10 C11 C15 -179.2(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C14 C15 C16 C17 5.4(5) . . . . ?
C14 C15 C11 C10 -39.4(5) . . . . ?
C14 C15 C11 C12 142.6(4) . . . . ?
C17 N2 C18 C14 5.0(6) . . . . ?
C17 N2 C19 C20 -119.6(4) . . . . ?
C7 C6 C5 C3 -0.2(6) . . . . ?
C18 N2 C17 C16 -3.8(5) . . . . ?
C18 N2 C19 C20 60.8(5) . . . . ?
C6 C7 C8 N1 -68.1(5) . . . . ?
C6 C7 C4 C2 0.9(6) . . . . ?
C6 C5 C3 C2 1.3(6) . . . . ?
C8 N1 C9 C10 -177.4(3) . . . . ?
C8 N1 C13 C12 178.2(4) . . . . ?
C8 C7 C6 C5 179.4(4) . . . . ?
C8 C7 C4 C2 -179.3(4) . . . . ?
C19 N2 C17 C16 176.5(3) . . . . ?
C19 N2 C18 C14 -175.3(4) . . . . ?
C19 C20 C21 C22 -179.9(4) . . . . ?
C19 C20 C25 C24 179.7(4) . . . . ?
C20 C21 C22 C26 178.6(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C20 C25 C24 C23 0.7(8) . . . . ?
C4 C7 C6 C5 -0.9(6) . . . . ?
C4 C7 C8 N1 112.1(4) . . . . ?
C4 C2 C3 C5 -1.3(6) . . . . ?
C4 C2 C1 O1 -173.7(4) . . . . ?
C4 C2 C1 O2 5.6(7) . . . . ?
C13 N1 C9 C10 0.4(5) . . . . ?
C13 N1 C8 C7 -67.8(5) . . . . ?
C3 C2 C4 C7 0.2(6) . . . . ?
C3 C2 C1 O1 6.5(6) . . . . ?
C3 C2 C1 O2 -174.2(5) . . . . ?
C1 C2 C4 C7 -179.6(4) . . . . ?
C1 C2 C3 C5 178.5(4) . . . . ?
O4 C26 C22 C21 175.1(4) . . . . ?
O4 C26 C22 C23 -6.0(7) . . . . ?
O3 C26 C22 C21 -2.1(8) . . . . ?
O3 C26 C22 C23 176.8(6) . . . . ?
C21 C20 C25 C24 -0.2(7) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C24 C23 C22 C21 0.9(7) . . . . ?
C24 C23 C22 C26 -178.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.124 0.425 0.728 20.0 0.6 ?
2 0.124 0.575 0.272 20.0 0.6 ?
3 0.416 0.687 0.109 29.4 5.4 ?
4 0.584 0.313 0.891 29.4 5.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2dvy29
_database_code_depnum_ccdc_archive 'CCDC 2230421'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H2 Mo8 O26, C52 H44 Co N4 O10, H8 O4, C2 H4 O2'
_chemical_formula_sum            'C54 H54 Co Mo8 N4 O40'
_chemical_formula_weight         2225.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.7429(4)
_cell_length_b                   20.7101(6)
_cell_length_c                   12.6924(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.1440(10)
_cell_angle_gamma                90
_cell_volume                     3307.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.8202.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43651
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2549
_reflns_number_total             3005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+15.1706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0690
_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: H1WA(0.5) H1WB(0.5) H12A(0.5)
3.a Free rotating group:
 O12(H12A,H12B)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C4(H4), C7(H7), C5(H5), C12(H12), C3(H3), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.62025(3) 0.500000 0.09281(3) 0.02739(12) Uani 1 2 d S T P . .
Mo2 Mo 0.44982(3) 0.61069(2) 0.11847(3) 0.03300(11) Uani 1 1 d . . . . .
Mo3 Mo 0.27396(4) 0.500000 0.14511(4) 0.03711(13) Uani 1 2 d S T P . .
Co1 Co 0.000000 0.500000 0.500000 0.0368(2) Uani 1 4 d S T P . .
O11 O 0.5865(2) 0.59069(12) 0.0670(2) 0.0327(6) Uani 1 1 d . . . . .
O8 O 0.4533(3) 0.500000 0.0912(3) 0.0292(7) Uani 1 2 d S T P . .
O10 O 0.7374(3) 0.500000 0.0368(3) 0.0414(9) Uani 1 2 d S T P . .
O5 O 0.3061(2) 0.58784(13) 0.1153(2) 0.0388(6) Uani 1 1 d . . . . .
O9 O 0.6627(3) 0.500000 0.2253(3) 0.0428(9) Uani 1 2 d S T P . .
O7 O 0.4976(2) 0.60714(14) 0.2505(2) 0.0462(7) Uani 1 1 d . . . . .
O1W O 0.1177(3) 0.500000 0.6344(3) 0.0525(11) Uani 1 2 d S T P . .
H1WA H 0.097666 0.520322 0.693288 0.079 Uiso 0.5 1 d R U P . .
H1WB H 0.177157 0.524318 0.626298 0.079 Uiso 0.5 1 d R U P . .
O6 O 0.4374(3) 0.69063(14) 0.0898(3) 0.0586(9) Uani 1 1 d . . . . .
O1 O 0.0739(2) 0.57621(15) 0.4279(3) 0.0517(8) Uani 1 1 d . . . . .
O4 O 0.3205(4) 0.500000 0.2772(3) 0.0562(12) Uani 1 2 d S T P . .
O3 O 0.1391(4) 0.500000 0.1325(5) 0.0723(15) Uani 1 2 d S T P . .
N1 N 0.3357(3) 0.84363(16) 0.1951(3) 0.0429(8) Uani 1 1 d . . . . .
O2 O 0.2447(3) 0.56363(18) 0.4894(4) 0.0809(13) Uani 1 1 d . . . . .
C11 C 0.4655(3) 0.83986(18) 0.0415(3) 0.0393(9) Uani 1 1 d . . . . .
C13 C 0.2943(3) 0.8283(2) 0.0939(4) 0.0463(10) Uani 1 1 d . . . . .
H13 H 0.222258 0.818949 0.076552 0.056 Uiso 1 1 calc R U . . .
C1 C 0.1679(3) 0.5955(2) 0.4438(4) 0.0434(10) Uani 1 1 d . . . . .
C4 C 0.2814(3) 0.6661(2) 0.3484(3) 0.0426(10) Uani 1 1 d . . . . .
H4 H 0.325843 0.630958 0.343340 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1513(3) 0.7709(2) 0.3628(4) 0.0465(10) Uani 1 1 d . . . . .
H7 H 0.107297 0.806162 0.368631 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1920(3) 0.65905(19) 0.3969(3) 0.0378(9) Uani 1 1 d . . . . .
C5 C 0.3047(3) 0.7256(2) 0.3072(4) 0.0443(10) Uani 1 1 d . . . . .
H5 H 0.364611 0.729952 0.274438 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3579(3) 0.8265(2) 0.0161(4) 0.0445(10) Uani 1 1 d . . . . .
H12 H 0.328665 0.816377 -0.053769 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2399(3) 0.77849(19) 0.3144(3) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.1270(3) 0.7119(2) 0.4026(4) 0.0463(10) Uani 1 1 d . . . . .
H3 H 0.066102 0.707560 0.433744 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4389(4) 0.8570(2) 0.2215(4) 0.0526(11) Uani 1 1 d . . . . .
H9 H 0.466098 0.867860 0.291651 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5055(4) 0.8548(2) 0.1463(4) 0.0503(11) Uani 1 1 d . . . . .
H10 H 0.577573 0.863403 0.165987 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2649(4) 0.8450(2) 0.2772(4) 0.0489(11) Uani 1 1 d . . . . .
H8A H 0.199078 0.866544 0.248059 0.059 Uiso 1 1 calc R U . . .
H8B H 0.298686 0.869933 0.337954 0.059 Uiso 1 1 calc R U . . .
O12 O 0.0709(4) 0.500000 0.8310(4) 0.0729(15) Uani 1 2 d GS T P . .
H12A H 0.107838 0.514108 0.888017 0.109 Uiso 0.5 1 d G U P . .
H12B H 0.007955 0.499985 0.844961 0.109 Uiso 1 2 d G U P . .


_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 Mo2 3.2098(4) . ?
Mo1 Mo2 3.2098(4) 6_565 ?
Mo1 O11 1.943(2) 6_565 ?
Mo1 O11 1.943(2) . ?
Mo1 O8 2.124(3) . ?
Mo1 O8 2.374(3) 5_665 ?
Mo1 O10 1.753(4) . ?
Mo1 O9 1.683(4) . ?
Mo2 O11 1.999(3) . ?
Mo2 O11 2.362(3) 2_655 ?
Mo2 O8 2.3199(6) . ?
Mo2 O5 1.886(3) . ?
Mo2 O7 1.691(3) . ?
Mo2 O6 1.697(3) . ?
Mo3 O8 2.488(3) . ?
Mo3 O10 2.290(4) 5_665 ?
Mo3 O5 1.915(3) 6_565 ?
Mo3 O5 1.915(3) . ?
Mo3 O4 1.687(4) . ?
Mo3 O3 1.701(5) . ?
Co1 O1W 2.085(4) . ?
Co1 O1W 2.085(4) 5_566 ?
Co1 O1 2.119(3) 6_565 ?
Co1 O1 2.119(3) . ?
Co1 O1 2.119(3) 2_556 ?
Co1 O1 2.119(3) 5_566 ?
O1W H1WA 0.9283 . ?
O1W H1WB 0.9286 . ?
O1 C1 1.248(5) . ?
N1 C13 1.346(6) . ?
N1 C9 1.333(6) . ?
N1 C8 1.483(5) . ?
O2 C1 1.244(5) . ?
C11 C11 1.476(8) 2_655 ?
C11 C12 1.386(6) . ?
C11 C10 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.374(6) . ?
C1 C15 1.496(6) . ?
C4 H4 0.9300 . ?
C4 C15 1.387(6) . ?
C4 C5 1.389(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(6) . ?
C7 C3 1.377(6) . ?
C15 C3 1.381(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(6) . ?
C12 H12 0.9300 . ?
C6 C8 1.507(6) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O12 H12A 0.85(9) 6_565 ?
O12 H12A 0.8501 . ?
O12 H12B 0.8491 . ?

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
Mo2 Mo1 Mo2 91.154(16) 6_565 . ?
O11 Mo1 Mo2 36.06(7) . . ?
O11 Mo1 Mo2 36.06(7) 6_565 6_565 ?
O11 Mo1 Mo2 124.92(8) 6_565 . ?
O11 Mo1 Mo2 124.92(8) . 6_565 ?
O11 Mo1 O11 150.34(15) 6_565 . ?
O11 Mo1 O8 77.99(7) . 5_665 ?
O11 Mo1 O8 77.99(8) 6_565 5_665 ?
O11 Mo1 O8 78.70(8) 6_565 . ?
O11 Mo1 O8 78.70(8) . . ?
O8 Mo1 Mo2 46.232(16) . . ?
O8 Mo1 Mo2 86.10(6) 5_665 6_565 ?
O8 Mo1 Mo2 86.10(6) 5_665 . ?
O8 Mo1 Mo2 46.231(16) . 6_565 ?
O8 Mo1 O8 75.64(14) . 5_665 ?
O10 Mo1 Mo2 132.44(3) . 6_565 ?
O10 Mo1 Mo2 132.44(3) . . ?
O10 Mo1 O11 96.40(8) . 6_565 ?
O10 Mo1 O11 96.40(8) . . ?
O10 Mo1 O8 155.84(16) . . ?
O10 Mo1 O8 80.19(15) . 5_665 ?
O9 Mo1 Mo2 90.80(10) . . ?
O9 Mo1 Mo2 90.80(10) . 6_565 ?
O9 Mo1 O11 101.30(8) . . ?
O9 Mo1 O11 101.30(8) . 6_565 ?
O9 Mo1 O8 175.57(17) . 5_665 ?
O9 Mo1 O8 99.93(17) . . ?
O9 Mo1 O10 104.24(19) . . ?
O11 Mo2 Mo1 34.90(7) . . ?
O11 Mo2 Mo1 78.60(6) 2_655 . ?
O11 Mo2 O11 71.40(11) . 2_655 ?
O11 Mo2 O8 73.02(11) . . ?
O8 Mo2 Mo1 41.39(8) . . ?
O8 Mo2 O11 71.54(10) . 2_655 ?
O5 Mo2 Mo1 119.28(8) . . ?
O5 Mo2 O11 84.18(10) . 2_655 ?
O5 Mo2 O11 146.61(11) . . ?
O5 Mo2 O8 77.91(12) . . ?
O7 Mo2 Mo1 85.78(10) . . ?
O7 Mo2 O11 96.86(12) . . ?
O7 Mo2 O11 164.24(12) . 2_655 ?
O7 Mo2 O8 95.31(13) . . ?
O7 Mo2 O5 101.89(13) . . ?
O7 Mo2 O6 105.15(16) . . ?
O6 Mo2 Mo1 135.79(11) . . ?
O6 Mo2 O11 100.89(13) . . ?
O6 Mo2 O11 87.75(13) . 2_655 ?
O6 Mo2 O8 159.29(14) . . ?
O6 Mo2 O5 100.53(15) . . ?
O10 Mo3 O8 68.68(12) 5_665 . ?
O5 Mo3 O8 73.22(8) 6_565 . ?
O5 Mo3 O8 73.22(8) . . ?
O5 Mo3 O10 77.41(8) 6_565 5_665 ?
O5 Mo3 O10 77.41(8) . 5_665 ?
O5 Mo3 O5 143.50(15) 6_565 . ?
O4 Mo3 O8 94.59(19) . . ?
O4 Mo3 O10 163.27(19) . 5_665 ?
O4 Mo3 O5 98.28(10) . . ?
O4 Mo3 O5 98.28(10) . 6_565 ?
O4 Mo3 O3 106.5(3) . . ?
O3 Mo3 O8 158.9(2) . . ?
O3 Mo3 O10 90.2(2) . 5_665 ?
O3 Mo3 O5 103.05(9) . . ?
O3 Mo3 O5 103.05(9) . 6_565 ?
O1W Co1 O1W 180.0 . 5_566 ?
O1W Co1 O1 87.60(11) 5_566 . ?
O1W Co1 O1 92.40(11) 5_566 5_566 ?
O1W Co1 O1 92.40(11) . 6_565 ?
O1W Co1 O1 87.60(11) . 2_556 ?
O1W Co1 O1 92.40(11) . . ?
O1W Co1 O1 92.40(11) 5_566 2_556 ?
O1W Co1 O1 87.60(11) . 5_566 ?
O1W Co1 O1 87.60(11) 5_566 6_565 ?
O1 Co1 O1 180.0 5_566 . ?
O1 Co1 O1 96.28(18) 2_556 5_566 ?
O1 Co1 O1 83.72(18) 2_556 . ?
O1 Co1 O1 180.00(15) 6_565 2_556 ?
O1 Co1 O1 96.28(18) 6_565 . ?
O1 Co1 O1 83.72(18) 6_565 5_566 ?
Mo1 O11 Mo2 109.03(12) . . ?
Mo1 O11 Mo2 109.91(11) . 2_655 ?
Mo2 O11 Mo2 104.26(11) . 2_655 ?
Mo1 O8 Mo1 104.35(14) . 5_665 ?
Mo1 O8 Mo2 92.38(9) . 6_565 ?
Mo1 O8 Mo2 92.38(9) . . ?
Mo1 O8 Mo3 91.96(12) 5_665 . ?
Mo1 O8 Mo3 163.69(17) . . ?
Mo2 O8 Mo1 97.64(8) . 5_665 ?
Mo2 O8 Mo1 97.64(8) 6_565 5_665 ?
Mo2 O8 Mo2 162.33(16) 6_565 . ?
Mo2 O8 Mo3 85.33(8) . . ?
Mo2 O8 Mo3 85.33(8) 6_565 . ?
Mo1 O10 Mo3 119.17(19) . 5_665 ?
Mo2 O5 Mo3 118.11(13) . . ?
Co1 O1W H1WA 113.8 . . ?
Co1 O1W H1WB 113.7 . . ?
H1WA O1W H1WB 100.2 . . ?
C1 O1 Co1 130.5(3) . . ?
C13 N1 C8 119.0(4) . . ?
C9 N1 C13 120.7(4) . . ?
C9 N1 C8 120.3(4) . . ?
C12 C11 C11 120.9(5) . 2_655 ?
C10 C11 C11 121.2(5) . 2_655 ?
C10 C11 C12 117.9(4) . . ?
N1 C13 H13 119.8 . . ?
N1 C13 C12 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
O1 C1 C15 118.0(4) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C15 117.1(4) . . ?
C15 C4 H4 120.0 . . ?
C15 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C3 120.8(4) . . ?
C3 C7 H7 119.6 . . ?
C4 C15 C1 120.3(4) . . ?
C3 C15 C1 120.9(4) . . ?
C3 C15 C4 118.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 C8 118.2(4) . . ?
C5 C6 C8 123.0(4) . . ?
C7 C3 C15 120.9(4) . . ?
C7 C3 H3 119.6 . . ?
C15 C3 H3 119.6 . . ?
N1 C9 H9 119.6 . . ?
N1 C9 C10 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
N1 C8 C6 112.7(3) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C6 C8 H8A 109.1 . . ?
C6 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
H12A O12 H12A 40.2 . 6_565 ?
H12A O12 H12B 103.6 . . ?
H12B O12 H12A 103.6 . 6_565 ?

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 Mo2 O5 Mo3 20.73(18) . . . . ?
Mo2 Mo1 O10 Mo3 75.43(11) 6_565 . . 5_665 ?
Mo2 Mo1 O10 Mo3 -75.43(11) . . . 5_665 ?
Co1 O1 C1 O2 18.1(8) . . . . ?
Co1 O1 C1 C15 -167.5(3) . . . . ?
O11 Mo1 O10 Mo3 76.59(8) 6_565 . . 5_665 ?
O11 Mo1 O10 Mo3 -76.59(8) . . . 5_665 ?
O11 Mo2 O5 Mo3 94.18(15) 2_655 . . . ?
O11 Mo2 O5 Mo3 51.7(3) . . . . ?
O8 Mo1 O10 Mo3 0.000(0) 5_665 . . 5_665 ?
O8 Mo1 O10 Mo3 0.000(0) . . . 5_665 ?
O8 Mo2 O5 Mo3 21.86(15) . . . . ?
O9 Mo1 O10 Mo3 180.000(0) . . . 5_665 ?
O7 Mo2 O5 Mo3 -71.10(18) . . . . ?
O6 Mo2 O5 Mo3 -179.21(16) . . . . ?
O1 C1 C15 C4 -137.2(4) . . . . ?
O1 C1 C15 C3 43.9(6) . . . . ?
N1 C13 C12 C11 0.6(6) . . . . ?
N1 C9 C10 C11 1.2(7) . . . . ?
O2 C1 C15 C4 37.6(7) . . . . ?
O2 C1 C15 C3 -141.3(5) . . . . ?
C11 C11 C12 C13 -178.3(3) 2_655 . . . ?
C11 C11 C10 C9 177.4(3) 2_655 . . . ?
C13 N1 C9 C10 -0.6(7) . . . . ?
C13 N1 C8 C6 77.6(5) . . . . ?
C1 C15 C3 C7 177.7(4) . . . . ?
C4 C15 C3 C7 -1.2(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C4 C5 C6 C8 176.2(4) . . . . ?
C7 C6 C8 N1 -159.6(4) . . . . ?
C15 C4 C5 C6 0.3(7) . . . . ?
C5 C4 C15 C1 -178.5(4) . . . . ?
C5 C4 C15 C3 0.4(6) . . . . ?
C5 C6 C8 N1 23.9(6) . . . . ?
C12 C11 C10 C9 -0.8(7) . . . . ?
C6 C7 C3 C15 1.3(7) . . . . ?
C3 C7 C6 C5 -0.5(7) . . . . ?
C3 C7 C6 C8 -177.1(4) . . . . ?
C9 N1 C13 C12 -0.3(6) . . . . ?
C9 N1 C8 C6 -102.0(5) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C8 N1 C13 C12 -179.9(4) . . . . ?
C8 N1 C9 C10 178.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 94.0 23.6 ?
2 0.500 0.500 0.500 94.0 23.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_20221112_ys03_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2dp6z9
_database_code_depnum_ccdc_archive 'CCDC 2224931'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, 2(C26 H22 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C52 H48 Mo8 N4 O36'
_chemical_formula_weight         2072.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6738(4)
_cell_length_b                   11.8186(3)
_cell_length_c                   19.9517(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.2930(10)
_cell_angle_gamma                90
_cell_volume                     3150.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.7465.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4530
_reflns_number_total             5571
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.074
_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)+(0.0423P)²+8.0347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1094
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C15(H15), C21(H21), C6(H6), C9(H9), C16(H16), C4(H4),
 C25(H25), C24(H24), C17(H17), C22(H22), C18(H18), C3(H3a), C13(H13), C7(H7)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Mo4 Mo 1.07169(3) 0.99255(4) 0.58748(2) 0.04028(15) Uani 1 1 d . . . . .
Mo1 Mo 0.82158(4) 0.83363(4) 0.53112(2) 0.04603(16) Uani 1 1 d . . . . .
Mo3 Mo 1.19389(4) 0.88741(4) 0.45106(3) 0.04627(16) Uani 1 1 d . . . . .
Mo2 Mo 1.00877(4) 0.70177(5) 0.47518(3) 0.05424(17) Uani 1 1 d . . . . .
O14 O 0.9413(3) 0.7404(4) 0.5431(2) 0.0549(10) Uani 1 1 d . . . . .
O16 O 0.7548(3) 0.9750(3) 0.5054(2) 0.0519(10) Uani 1 1 d . . . . .
O7 O 1.0783(3) 0.7901(3) 0.42433(19) 0.0518(10) Uani 1 1 d . . . . .
O8 O 1.1259(4) 0.8792(4) 0.5513(2) 0.0631(12) Uani 1 1 d . . . . .
O5 O 1.2153(4) 0.9070(4) 0.3714(2) 0.0733(13) Uani 1 1 d . . . . .
O17 O 0.8039(4) 0.8203(4) 0.6122(2) 0.0717(13) Uani 1 1 d . . . . .
O11 O 0.9299(4) 0.6261(4) 0.4148(2) 0.0679(12) Uani 1 1 d . . . . .
O6 O 1.2808(3) 0.7928(4) 0.4874(3) 0.0677(12) Uani 1 1 d . . . . .
N2 N 1.2029(4) 0.7457(4) 0.7545(2) 0.0481(11) Uani 1 1 d . . . . .
O15 O 0.7356(3) 0.7493(4) 0.4824(2) 0.0668(12) Uani 1 1 d . . . . .
O10 O 1.1094(5) 0.9831(5) 0.6730(2) 0.0856(17) Uani 1 1 d . . . . .
O9 O 1.1106(4) 1.1262(4) 0.5624(2) 0.0710(13) Uani 1 1 d . . . . .
O2 O 0.2671(4) 0.5202(6) 0.5967(3) 0.0887(16) Uani 1 1 d . . . . .
H2 H 0.266(9) 0.553(9) 0.547(6) 0.133 Uiso 1 1 d . U . . .
O1 O 0.3143(4) 0.4915(5) 0.4981(3) 0.0852(16) Uani 1 1 d . . . . .
O4 O 1.6834(4) 0.6211(5) 0.6799(3) 0.0799(14) Uani 1 1 d . . . . .
N1 N 0.7844(4) 0.3931(4) 0.7230(3) 0.0504(12) Uani 1 1 d . . . . .
C11 C 0.9481(4) 0.5334(5) 0.7357(3) 0.0438(12) Uani 1 1 d . . . . .
C12 C 0.9021(5) 0.4866(6) 0.6717(4) 0.0620(17) Uani 1 1 d . . . . .
H12 H 0.926105 0.504017 0.632668 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6028(4) 0.3537(5) 0.6789(3) 0.0511(14) Uani 1 1 d . . . . .
C20 C 1.3697(4) 0.7913(5) 0.7290(3) 0.0504(14) Uani 1 1 d . . . . .
O12 O 1.0964(4) 0.6103(5) 0.5165(3) 0.0819(15) Uani 1 1 d . . . . .
C10 C 0.9037(5) 0.5105(5) 0.7895(3) 0.0535(15) Uani 1 1 d . . . . .
H10 H 0.929228 0.543594 0.831927 0.064 Uiso 1 1 calc R U . . .
C14 C 1.0383(4) 0.6046(5) 0.7425(3) 0.0445(13) Uani 1 1 d . . . . .
O13 O 0.9384(3) 0.9778(4) 0.5653(3) 0.0800(16) Uani 1 1 d . . . . .
O3 O 1.5999(5) 0.6835(7) 0.5791(3) 0.108(2) Uani 1 1 d . . . . .
H3 H 1.630622 0.635061 0.562541 0.162 Uiso 1 1 calc R U . . .
C15 C 1.0977(5) 0.6320(6) 0.8061(3) 0.0573(15) Uani 1 1 d . . . . .
H15 H 1.082405 0.602073 0.845729 0.069 Uiso 1 1 calc R U . . .
C21 C 1.3701(5) 0.8114(6) 0.6598(3) 0.0647(18) Uani 1 1 d . . . . .
H21 H 1.317814 0.851466 0.632516 0.078 Uiso 1 1 calc R U . . .
O1W O 1.0395(6) 0.5720(8) 0.9547(3) 0.120(2) Uani 1 1 d G . . . .
H1WA H 1.036414 0.486983 0.952684 0.180 Uiso 1 1 d G U . . .
H1WB H 1.068922 0.617669 0.986676 0.180 Uiso 1 1 d G U . . .
C6 C 0.5788(6) 0.3461(7) 0.6078(4) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.622320 0.309899 0.584772 0.087 Uiso 1 1 calc R U . . .
C9 C 0.8229(5) 0.4402(5) 0.7825(3) 0.0568(15) Uani 1 1 d . . . . .
H9 H 0.794742 0.425501 0.820117 0.068 Uiso 1 1 calc R U . . .
C16 C 1.1785(5) 0.7024(6) 0.8110(3) 0.0560(16) Uani 1 1 d . . . . .
H16 H 1.216873 0.720442 0.854002 0.067 Uiso 1 1 calc R U . . .
C19 C 1.2848(5) 0.8321(5) 0.7609(3) 0.0581(16) Uani 1 1 d . . . . .
H19A H 1.310590 0.848834 0.808991 0.070 Uiso 1 1 calc R U . . .
H19B H 1.257498 0.901543 0.738449 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5359(5) 0.4039(5) 0.7135(3) 0.0570(15) Uani 1 1 d . . . . .
H4 H 0.550608 0.409221 0.761144 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3289(6) 0.4863(6) 0.5592(4) 0.0667(18) Uani 1 1 d . . . . .
C25 C 1.4485(5) 0.7346(5) 0.7680(3) 0.0533(14) Uani 1 1 d . . . . .
H25 H 1.449268 0.721846 0.814146 0.064 Uiso 1 1 calc R U . . .
C23 C 1.5266(4) 0.7138(5) 0.6726(3) 0.0525(14) Uani 1 1 d . . . . .
C24 C 1.5267(5) 0.6959(5) 0.7412(3) 0.0529(14) Uani 1 1 d . . . . .
H24 H 1.579706 0.657749 0.769074 0.063 Uiso 1 1 calc R U . . .
C26 C 1.6127(5) 0.6671(7) 0.6453(4) 0.0643(18) Uani 1 1 d . . . . .
C17 C 1.1489(5) 0.7175(6) 0.6931(3) 0.0637(18) Uani 1 1 d . . . . .
H17 H 1.166905 0.745892 0.653979 0.076 Uiso 1 1 calc R U . . .
C22 C 1.4480(5) 0.7718(6) 0.6319(3) 0.0599(16) Uani 1 1 d . . . . .
H22 H 1.447502 0.784149 0.585761 0.072 Uiso 1 1 calc R U . . .
C18 C 1.0686(5) 0.6483(6) 0.6864(3) 0.0621(17) Uani 1 1 d . . . . .
H18 H 1.033018 0.629780 0.642643 0.075 Uiso 1 1 calc R U . . .
C8 C 0.7007(5) 0.3075(6) 0.7181(4) 0.0654(17) Uani 1 1 d . . . . .
H8A H 0.717542 0.239846 0.695410 0.079 Uiso 1 1 calc R U . . .
H8B H 0.694053 0.286641 0.763877 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4454(5) 0.4466(5) 0.6744(4) 0.0601(17) Uani 1 1 d . . . . .
H3A H 0.398935 0.479285 0.696422 0.072 Uiso 1 1 calc R U . . .
C13 C 0.8220(5) 0.4156(6) 0.6673(4) 0.0682(18) Uani 1 1 d . . . . .
H13 H 0.793217 0.382495 0.625484 0.082 Uiso 1 1 calc R U . . .
C2 C 0.4250(5) 0.4403(6) 0.6038(4) 0.0607(16) Uani 1 1 d . . . . .
C7 C 0.4929(6) 0.3908(7) 0.5722(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 0.479530 0.387822 0.524521 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 O8 1.758(4) . ?
Mo4 O10 1.679(5) . ?
Mo4 O9 1.773(5) . ?
Mo4 O13 1.790(4) . ?
Mo1 O14 1.945(4) . ?
Mo1 O16 1.921(4) . ?
Mo1 O17 1.693(4) . ?
Mo1 O15 1.684(4) . ?
Mo1 O9 2.303(4) 3_776 ?
Mo1 O13 2.335(4) . ?
Mo3 O16 1.905(4) 3_776 ?
Mo3 O7 1.936(4) . ?
Mo3 O8 2.381(4) . ?
Mo3 O5 1.693(5) . ?
Mo3 O6 1.680(4) . ?
Mo3 O13 2.380(4) 3_776 ?
Mo2 O14 1.852(4) . ?
Mo2 O7 1.853(4) . ?
Mo2 O11 1.691(5) . ?
Mo2 O12 1.693(5) . ?
N2 C16 1.343(8) . ?
N2 C19 1.501(8) . ?
N2 C17 1.331(8) . ?
O2 H2 1.05(12) . ?
O2 C1 1.304(10) . ?
O1 C1 1.194(9) . ?
O4 C26 1.193(9) . ?
N1 C9 1.315(8) . ?
N1 C8 1.514(8) . ?
N1 C13 1.345(9) . ?
C11 C12 1.411(9) . ?
C11 C10 1.368(8) . ?
C11 C14 1.475(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(10) . ?
C5 C6 1.388(9) . ?
C5 C4 1.391(9) . ?
C5 C8 1.503(9) . ?
C20 C21 1.403(9) . ?
C20 C19 1.516(9) . ?
C20 C25 1.363(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.366(9) . ?
C14 C15 1.391(8) . ?
C14 C18 1.375(9) . ?
O3 H3 0.8200 . ?
O3 C26 1.308(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(10) . ?
O1W H1WA 1.0062 . ?
O1W H1WB 0.8669 . ?
C6 H6 0.9300 . ?
C6 C7 1.345(10) . ?
C9 H9 0.9300 . ?
C16 H16 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.409(9) . ?
C1 H2 1.15(11) . ?
C1 C2 1.523(10) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(9) . ?
C23 C24 1.384(9) . ?
C23 C26 1.504(10) . ?
C23 C22 1.384(9) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.353(9) . ?
C22 H22 0.9300 . ?
C18 H18 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C3 H3A 0.9300 . ?
C3 C2 1.378(10) . ?
C13 H13 0.9300 . ?
C2 C7 1.361(10) . ?
C7 H7 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
O8 Mo4 O9 112.7(2) . . ?
O8 Mo4 O13 108.7(2) . . ?
O10 Mo4 O8 107.5(2) . . ?
O10 Mo4 O9 107.5(3) . . ?
O10 Mo4 O13 108.7(3) . . ?
O9 Mo4 O13 111.6(2) . . ?
O14 Mo1 O9 75.09(17) . 3_776 ?
O14 Mo1 O13 82.62(17) . . ?
O16 Mo1 O14 149.90(18) . . ?
O16 Mo1 O9 81.66(17) . 3_776 ?
O16 Mo1 O13 72.55(16) . . ?
O17 Mo1 O14 96.7(2) . . ?
O17 Mo1 O16 100.4(2) . . ?
O17 Mo1 O9 163.2(2) . 3_776 ?
O17 Mo1 O13 91.0(2) . . ?
O15 Mo1 O14 101.6(2) . . ?
O15 Mo1 O16 97.3(2) . . ?
O15 Mo1 O17 105.8(2) . . ?
O15 Mo1 O9 90.3(2) . 3_776 ?
O15 Mo1 O13 161.9(2) . . ?
O9 Mo1 O13 73.6(2) 3_776 . ?
O16 Mo3 O7 146.36(17) 3_776 . ?
O16 Mo3 O8 79.84(17) 3_776 . ?
O16 Mo3 O13 71.73(16) 3_776 3_776 ?
O7 Mo3 O8 76.42(17) . . ?
O7 Mo3 O13 78.93(16) . 3_776 ?
O5 Mo3 O16 101.0(2) . 3_776 ?
O5 Mo3 O7 96.7(2) . . ?
O5 Mo3 O8 166.3(2) . . ?
O5 Mo3 O13 93.3(2) . 3_776 ?
O6 Mo3 O16 102.3(2) . 3_776 ?
O6 Mo3 O7 100.6(2) . . ?
O6 Mo3 O8 88.7(2) . . ?
O6 Mo3 O5 104.4(3) . . ?
O6 Mo3 O13 162.2(2) . 3_776 ?
O13 Mo3 O8 73.80(19) 3_776 . ?
O14 Mo2 O7 130.95(18) . . ?
O11 Mo2 O14 108.1(2) . . ?
O11 Mo2 O7 103.4(2) . . ?
O11 Mo2 O12 106.7(3) . . ?
O12 Mo2 O14 102.3(2) . . ?
O12 Mo2 O7 103.5(2) . . ?
Mo2 O14 Mo1 126.0(2) . . ?
Mo3 O16 Mo1 120.9(2) 3_776 . ?
Mo2 O7 Mo3 131.9(2) . . ?
Mo4 O8 Mo3 126.0(2) . . ?
C16 N2 C19 120.2(5) . . ?
C17 N2 C16 119.3(5) . . ?
C17 N2 C19 120.4(5) . . ?
Mo4 O9 Mo1 127.5(2) . 3_776 ?
C1 O2 H2 57(6) . . ?
C9 N1 C8 119.5(5) . . ?
C9 N1 C13 120.7(6) . . ?
C13 N1 C8 119.6(6) . . ?
C12 C11 C14 120.7(5) . . ?
C10 C11 C12 116.5(6) . . ?
C10 C11 C14 122.8(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 C8 119.9(6) . . ?
C4 C5 C8 120.2(6) . . ?
C21 C20 C19 121.5(6) . . ?
C25 C20 C21 118.5(6) . . ?
C25 C20 C19 120.0(6) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.6(6) . . ?
C9 C10 H10 119.2 . . ?
C15 C14 C11 122.1(5) . . ?
C18 C14 C11 122.0(5) . . ?
C18 C14 C15 115.9(6) . . ?
Mo4 O13 Mo1 137.8(2) . . ?
Mo4 O13 Mo3 132.3(2) . 3_776 ?
Mo1 O13 Mo3 89.75(15) . 3_776 ?
C26 O3 H3 109.5 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
H1WA O1W H1WB 131.3 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.9 . . ?
N1 C9 C10 120.6(6) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C16 C15 120.8(5) . . ?
N2 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N2 C19 C20 111.9(5) . . ?
N2 C19 H19A 109.2 . . ?
N2 C19 H19B 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C5 C4 H4 121.0 . . ?
C5 C4 C3 118.0(6) . . ?
C3 C4 H4 121.0 . . ?
O2 C1 H2 50(6) . . ?
O2 C1 C2 111.0(7) . . ?
O1 C1 O2 125.5(8) . . ?
O1 C1 H2 78(6) . . ?
O1 C1 C2 123.5(7) . . ?
C2 C1 H2 151(6) . . ?
C20 C25 H25 119.1 . . ?
C20 C25 C24 121.9(6) . . ?
C24 C25 H25 119.1 . . ?
C24 C23 C26 117.8(6) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 C26 122.5(6) . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
O4 C26 O3 124.7(7) . . ?
O4 C26 C23 123.9(6) . . ?
O3 C26 C23 111.4(7) . . ?
N2 C17 H17 119.3 . . ?
N2 C17 C18 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C14 C18 H18 119.2 . . ?
C17 C18 C14 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C5 C8 N1 111.6(5) . . ?
C5 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3A 119.7 . . ?
N1 C13 C12 120.7(6) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C3 C2 C1 122.7(6) . . ?
C7 C2 C1 118.1(7) . . ?
C7 C2 C3 119.2(6) . . ?
C6 C7 C2 121.9(7) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?

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
O14 Mo2 O7 Mo3 60.0(4) . . . . ?
O7 Mo2 O14 Mo1 65.4(4) . . . . ?
O8 Mo4 O9 Mo1 20.0(4) . . . 3_776 ?
O8 Mo4 O13 Mo1 22.0(6) . . . . ?
O8 Mo4 O13 Mo3 -151.0(4) . . . 3_776 ?
O11 Mo2 O14 Mo1 -61.9(3) . . . . ?
O11 Mo2 O7 Mo3 -171.1(3) . . . . ?
N2 C17 C18 C14 0.6(12) . . . . ?
O10 Mo4 O8 Mo3 -139.9(3) . . . . ?
O10 Mo4 O9 Mo1 138.3(4) . . . 3_776 ?
O10 Mo4 O13 Mo1 -94.8(5) . . . . ?
O10 Mo4 O13 Mo3 92.3(4) . . . 3_776 ?
O9 Mo4 O8 Mo3 -21.6(4) . . . . ?
O9 Mo4 O13 Mo1 146.8(4) . . . . ?
O9 Mo4 O13 Mo3 -26.2(5) . . . 3_776 ?
O2 C1 C2 C3 -6.4(10) . . . . ?
O2 C1 C2 C7 173.4(7) . . . . ?
O1 C1 C2 C3 172.4(7) . . . . ?
O1 C1 C2 C7 -7.8(11) . . . . ?
C11 C12 C13 N1 2.4(11) . . . . ?
C11 C10 C9 N1 -0.8(10) . . . . ?
C11 C14 C15 C16 -177.1(6) . . . . ?
C11 C14 C18 C17 177.2(6) . . . . ?
C12 C11 C10 C9 4.0(9) . . . . ?
C12 C11 C14 C15 -166.0(6) . . . . ?
C12 C11 C14 C18 14.1(9) . . . . ?
C5 C6 C7 C2 -2.8(13) . . . . ?
C5 C4 C3 C2 -1.2(9) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C20 C25 C24 C23 -0.3(9) . . . . ?
O12 Mo2 O14 Mo1 -174.2(3) . . . . ?
O12 Mo2 O7 Mo3 -59.9(4) . . . . ?
C10 C11 C12 C13 -4.8(9) . . . . ?
C10 C11 C14 C15 15.2(9) . . . . ?
C10 C11 C14 C18 -164.7(6) . . . . ?
C14 C11 C12 C13 176.3(6) . . . . ?
C14 C11 C10 C9 -177.1(5) . . . . ?
C14 C15 C16 N2 -0.8(10) . . . . ?
O13 Mo4 O8 Mo3 102.6(3) . . . . ?
O13 Mo4 O9 Mo1 -102.5(4) . . . 3_776 ?
C15 C14 C18 C17 -2.7(10) . . . . ?
C21 C20 C19 N2 89.8(7) . . . . ?
C21 C20 C25 C24 -0.9(9) . . . . ?
C6 C5 C4 C3 -0.5(10) . . . . ?
C6 C5 C8 N1 85.5(8) . . . . ?
C9 N1 C8 C5 109.9(7) . . . . ?
C9 N1 C13 C12 1.0(10) . . . . ?
C16 N2 C19 C20 119.3(6) . . . . ?
C16 N2 C17 C18 1.7(10) . . . . ?
C19 N2 C16 C15 173.6(6) . . . . ?
C19 N2 C17 C18 -173.5(6) . . . . ?
C19 C20 C21 C22 -179.1(6) . . . . ?
C19 C20 C25 C24 179.8(6) . . . . ?
C4 C5 C6 C7 2.5(11) . . . . ?
C4 C5 C8 N1 -94.6(7) . . . . ?
C4 C3 C2 C1 -179.3(6) . . . . ?
C4 C3 C2 C7 0.9(10) . . . . ?
C1 C2 C7 C6 -178.7(8) . . . . ?
C25 C20 C21 C22 1.5(10) . . . . ?
C25 C20 C19 N2 -90.9(7) . . . . ?
C24 C23 C26 O4 -4.2(10) . . . . ?
C24 C23 C26 O3 175.9(6) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
C26 C23 C24 C25 -178.4(6) . . . . ?
C26 C23 C22 C21 179.1(6) . . . . ?
C17 N2 C16 C15 -1.6(9) . . . . ?
C17 N2 C19 C20 -65.6(8) . . . . ?
C22 C23 C24 C25 0.8(9) . . . . ?
C22 C23 C26 O4 176.6(7) . . . . ?
C22 C23 C26 O3 -3.3(9) . . . . ?
C18 C14 C15 C16 2.8(9) . . . . ?
C8 N1 C9 C10 174.6(6) . . . . ?
C8 N1 C13 C12 -175.5(6) . . . . ?
C8 C5 C6 C7 -177.6(7) . . . . ?
C8 C5 C4 C3 179.6(6) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
C13 N1 C9 C10 -1.9(9) . . . . ?
C13 N1 C8 C5 -73.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_2_sq                
;
PROBLEM:  D-H Bond Without Acceptor  O11W     --H11A O11W     --H11B  .     Please Check 
RESPONSE: TPossibly a potential hydrogen bond to the unmodelled solvent, 
but more likely no hydrogen bond possible for this coordinated methanol molecule.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2dp6v5
_database_code_depnum_ccdc_archive 'CCDC 2224927'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_audit_creation_date             2023-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'H2 4(Mo4 O13), C56 H49 Cu N8 O58, H12 O6, C2 H7 N'
_chemical_formula_sum            'C58 H69 Cu Mo16 N9 O58'
_chemical_formula_weight         3418.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   15.3467(3)
_cell_length_b                   16.5545(3)
_cell_length_c                   21.5569(4)
_cell_angle_alpha                96.1750(10)
_cell_angle_beta                 101.5210(10)
_cell_angle_gamma                110.1720(10)
_cell_volume                     4943.61(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8385.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48858
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16581
_reflns_number_total             23741
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         23741
_refine_ls_number_restraints     870
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+6.0508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1315
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(Mo1A)=1-FVAR(1)
 Sof(Mo12)=FVAR(1)
 Sof(Mo2A)=1-FVAR(2)
 Sof(Mo11)=FVAR(2)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C39(H39A,H39B), C53(H53A,H53B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C33(H33), C32(H32), C38(H38), C24(H24), C29(H29),
 C47(H47), C49(H49), C30(H30), C48(H48), C52(H52), C19(H19), C22(H22), C51(H51),
  C46(H46), C44(H44), C5(H5), C1(H1), C43(H43), C2(H2), C25(H25), C41(H41),
 C17(H17), C4(H4), C56(H56), C23(H23), C35(H35), C42(H42), C20(H20), C6(H6),
 C55(H55), C14(H14), C13(H13), C34(H34), C7(H7), C16(H16), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Mo15 Mo 0.95396(3) -0.09223(3) 0.93535(2) 0.03364(10) Uani 1 1 d . U . . .
Mo14 Mo 0.80134(3) -0.03649(3) 0.99402(2) 0.04147(11) Uani 1 1 d . U . . .
Mo4 Mo 0.15517(4) 0.36587(3) 0.77938(2) 0.04266(11) Uani 1 1 d . U . . .
Mo16 Mo 1.05421(4) -0.11716(3) 1.07415(2) 0.04355(12) Uani 1 1 d . U . . .
Mo9 Mo -0.38074(3) 0.06651(3) 0.50137(2) 0.04448(12) Uani 1 1 d . U . . .
Mo13 Mo 0.90089(4) -0.06060(3) 1.13521(2) 0.04312(11) Uani 1 1 d . U . . .
Mo5 Mo 0.15717(4) 0.57893(3) 0.76617(2) 0.04577(12) Uani 1 1 d . U . . .
Mo12 Mo -0.4098(3) -0.1143(3) 0.5520(2) 0.0430(5) Uani 0.67(3) 1 d . U P A 1
Mo7 Mo 0.04965(4) 0.39193(3) 0.64137(2) 0.05118(13) Uani 1 1 d . U . . .
Mo6 Mo 0.02378(4) 0.43215(3) 0.85330(2) 0.05188(13) Uani 1 1 d . U . . .
Mo2 Mo 0.26553(4) 0.55707(3) 0.90289(2) 0.05518(14) Uani 1 1 d . U . . .
Mo10 Mo -0.47960(5) 0.13466(3) 0.60359(2) 0.05921(15) Uani 1 1 d . U . . .
Mo3 Mo 0.28884(4) 0.50918(3) 0.69191(3) 0.05387(14) Uani 1 1 d . U . . .
Mo8 Mo -0.08568(4) 0.45611(4) 0.71573(3) 0.05629(14) Uani 1 1 d . U . . .
Mo1 Mo 0.40002(4) 0.48515(4) 0.83065(3) 0.06321(15) Uani 1 1 d . U . . .
Mo11 Mo -0.5019(3) -0.04527(13) 0.65781(8) 0.0484(5) Uani 0.707(13) 1 d . U P A
1
Cu1 Cu 0.08731(5) 0.22091(4) 0.36051(3) 0.03902(15) Uani 1 1 d . . . . .
O47 O 1.0704(3) -0.0986(2) 0.98682(14) 0.0387(7) Uani 1 1 d . U . . .
O48 O 0.9426(3) -0.0581(2) 1.03153(14) 0.0380(8) Uani 1 1 d . . . . .
O45 O 0.8632(2) -0.0335(2) 0.92108(14) 0.0389(7) Uani 1 1 d . U . . .
O44 O 0.9939(3) -0.0751(2) 0.86572(14) 0.0412(8) Uani 1 1 d . U . . .
O35 O -0.4636(3) 0.0054(2) 0.56479(16) 0.0439(8) Uani 1 1 d . . . . .
O34 O -0.4416(3) 0.1485(2) 0.52055(17) 0.0464(8) Uani 1 1 d . U . . .
O49 O 0.8200(3) -0.0121(2) 1.08489(15) 0.0453(8) Uani 1 1 d . U . . .
O51 O 1.0200(3) -0.0770(3) 1.14828(15) 0.0470(8) Uani 1 1 d . U . . .
O9 O 0.2549(3) 0.5166(2) 0.79411(17) 0.0489(9) Uani 1 1 d . . . . .
O31 O -0.3589(3) 0.0956(3) 0.42909(19) 0.0571(10) Uani 1 1 d . U . . .
O15 O 0.1655(3) 0.3782(2) 0.69118(17) 0.0491(8) Uani 1 1 d . U . . .
O27 O -0.2717(3) 0.1143(3) 0.5558(2) 0.0619(11) Uani 1 1 d . U . . .
O32 O -0.3869(3) -0.0529(2) 0.48135(18) 0.0497(8) Uani 1 1 d . U . . .
N5 N 0.1865(3) 0.1929(3) 0.32242(17) 0.0384(8) Uani 1 1 d . U . . .
O10 O 0.1464(3) 0.4140(2) 0.86348(17) 0.0485(8) Uani 1 1 d . U . . .
O17 O 0.1670(3) 0.5306(2) 0.68228(17) 0.0494(8) Uani 1 1 d . U . . .
O18 O 0.0578(3) 0.4289(2) 0.75138(17) 0.0468(9) Uani 1 1 d . . . . .
N4 N 1.0245(3) 0.2293(3) 1.27011(18) 0.0400(9) Uani 1 1 d . U . . .
O1W O 0.1817(3) 0.3744(3) 0.38504(19) 0.0632(11) Uani 1 1 d . . . . .
H1WA H 0.158184 0.399909 0.357839 0.095 Uiso 1 1 d R U . . .
H1WB H 0.235383 0.381620 0.400451 0.095 Uiso 1 1 d R U . . .
O16 O 0.0756(3) 0.2626(2) 0.76567(19) 0.0577(10) Uani 1 1 d . U . . .
N1 N 0.1524(3) 0.2112(3) 0.44851(18) 0.0413(9) Uani 1 1 d . U . . .
O36 O -0.4921(3) -0.1406(2) 0.61289(18) 0.0565(9) Uani 1 1 d . U . . .
O52 O 0.8955(3) -0.0280(3) 1.21162(16) 0.0569(10) Uani 1 1 d . U . . .
O46 O 0.7262(3) 0.0161(3) 0.96963(17) 0.0552(10) Uani 1 1 d . U . . .
O12 O 0.1477(3) 0.5675(2) 0.85338(18) 0.0522(9) Uani 1 1 d . U . . .
O20 O 0.0442(3) 0.5839(2) 0.73819(19) 0.0561(9) Uani 1 1 d . U . . .
O50 O 1.1615(3) -0.1229(3) 1.10863(18) 0.0604(11) Uani 1 1 d . U . . .
O40 O 0.8788(3) -0.1982(2) 0.91881(18) 0.0507(9) Uani 1 1 d . U . . .
O42 O 0.7292(3) -0.1449(3) 0.97567(18) 0.0579(10) Uani 1 1 d . U . . .
O41 O 0.9757(4) -0.2219(3) 1.05166(19) 0.0631(11) Uani 1 1 d . U . . .
N7 N -0.0183(3) 0.2439(3) 0.39466(19) 0.0418(9) Uani 1 1 d . U . . .
O11 O 0.2351(3) 0.6839(2) 0.7778(2) 0.0598(11) Uani 1 1 d . U . . .
O24 O -0.0356(3) 0.4511(3) 0.63997(19) 0.0580(9) Uani 1 1 d . U . . .
O7 O 0.2671(3) 0.3590(2) 0.80696(18) 0.0547(9) Uani 1 1 d . U . . .
O25 O -0.0271(3) 0.2862(3) 0.6323(2) 0.0622(11) Uani 1 1 d . U . . .
O21 O -0.0565(3) 0.4841(3) 0.80777(19) 0.0576(9) Uani 1 1 d . U . . .
O6 O 0.3682(3) 0.4582(3) 0.7382(2) 0.0627(10) Uani 1 1 d . U . . .
N3 N 0.8036(3) 0.2785(3) 0.96661(19) 0.0440(9) Uani 1 1 d . U . . .
N8 N -0.3530(3) 0.3558(3) 0.5252(2) 0.0439(9) Uani 1 1 d . U . . .
O38 O -0.5428(4) 0.0554(3) 0.65189(19) 0.0658(10) Uani 1 1 d . U . . .
O19 O -0.0515(3) 0.3262(3) 0.8373(2) 0.0677(12) Uani 1 1 d . U . . .
O43 O 0.8227(3) -0.1671(3) 1.11353(19) 0.0593(10) Uani 1 1 d . U . . .
O8 O 0.3624(4) 0.6158(3) 0.7056(2) 0.0714(12) Uani 1 1 d . U . . .
O33 O -0.4120(3) -0.2128(3) 0.5289(2) 0.0679(11) Uani 1 1 d . U . . .
O3 O 0.3499(3) 0.4959(3) 0.9044(2) 0.0637(10) Uani 1 1 d . U . . .
O5 O 0.2404(4) 0.5503(3) 0.9757(2) 0.0697(12) Uani 1 1 d . U . . .
O4 O 0.3421(4) 0.6624(3) 0.9112(2) 0.0735(13) Uani 1 1 d . U . . .
C27 C 0.8879(4) 0.1921(4) 1.1833(2) 0.0450(11) Uani 1 1 d . U . . .
H27 H 0.822810 0.159848 1.165771 0.054 Uiso 1 1 calc R U . . .
O23 O -0.1554(3) 0.3481(3) 0.7036(2) 0.0700(12) Uani 1 1 d . U . . .
O26 O 0.0714(4) 0.3998(3) 0.5675(2) 0.0700(12) Uani 1 1 d . U . . .
O28 O -0.3665(4) 0.1825(3) 0.6520(2) 0.0851(16) Uani 1 1 d . U . . .
O29 O -0.3034(3) -0.0574(3) 0.6062(2) 0.0637(10) Uani 1 1 d . U . . .
C37 C 0.3693(4) 0.0798(3) 0.1810(2) 0.0403(10) Uani 1 1 d . U . . .
H37 H 0.316935 0.029889 0.180457 0.048 Uiso 1 1 calc R U . . .
O13 O 0.0278(4) 0.4695(3) 0.9310(2) 0.0727(13) Uani 1 1 d . U . . .
N6 N 0.5091(4) 0.1447(3) 0.1476(2) 0.0520(10) Uani 1 1 d . U . . .
O30 O -0.3962(4) 0.0053(3) 0.7070(2) 0.0813(13) Uani 1 1 d . U . . .
O2 O 0.4756(4) 0.5903(3) 0.8403(3) 0.0881(15) Uani 1 1 d . U . . .
O39 O -0.5294(4) 0.2115(3) 0.6102(2) 0.0813(14) Uani 1 1 d . U . . .
C33 C 0.1574(4) 0.1281(3) 0.2707(2) 0.0407(10) Uani 1 1 d . U . . .
H33 H 0.093085 0.091031 0.257504 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2205(4) 0.1803(4) 0.5702(2) 0.0468(10) Uani 1 1 d . U . . .
C26 C 0.9394(4) 0.2474(3) 1.1492(2) 0.0369(9) Uani 1 1 d . U . . .
C32 C 0.2192(4) 0.1148(3) 0.2367(2) 0.0393(10) Uani 1 1 d . U . . .
H32 H 0.196874 0.069077 0.201355 0.047 Uiso 1 1 calc R U . . .
C38 C 0.4334(4) 0.0747(4) 0.1474(2) 0.0444(11) Uani 1 1 d . U . . .
H38 H 0.424237 0.020866 0.123517 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0754(4) 0.2816(4) 1.2364(2) 0.0438(10) Uani 1 1 d . U . . .
H24 H 1.140882 0.311534 1.254113 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2791(4) 0.2428(4) 0.3420(2) 0.0432(10) Uani 1 1 d . U . . .
H29 H 0.300369 0.285847 0.379049 0.052 Uiso 1 1 calc R U . . .
C47 C -0.0486(4) 0.3070(4) 0.3772(2) 0.0448(10) Uani 1 1 d . U . . .
H47 H -0.021278 0.339469 0.348543 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3144(4) 0.1693(3) 0.2550(2) 0.0372(9) Uani 1 1 d . U . . .
C45 C -0.1599(4) 0.2788(3) 0.4422(2) 0.0424(10) Uani 1 1 d . U . . .
O14 O 0.2817(4) 0.4707(3) 0.6143(2) 0.0737(13) Uani 1 1 d . U . . .
C49 C -0.2261(4) 0.3053(3) 0.5362(2) 0.0424(10) Uani 1 1 d . U . . .
H49 H -0.181525 0.288813 0.562224 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3454(4) 0.2338(4) 0.3098(2) 0.0445(11) Uani 1 1 d . U . . .
H30 H 0.409785 0.270416 0.324726 0.053 Uiso 1 1 calc R U . . .
C48 C -0.2869(4) 0.3332(3) 0.5618(2) 0.0433(10) Uani 1 1 d . U . . .
H48 H -0.282759 0.336628 0.605674 0.052 Uiso 1 1 calc R U . . .
C52 C -0.3626(4) 0.3480(4) 0.4616(3) 0.0483(11) Uani 1 1 d . U . . .
H52 H -0.410831 0.361038 0.436365 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8877(4) 0.3366(4) 0.9992(3) 0.0540(13) Uani 1 1 d . U . . .
H19 H 0.916896 0.384739 0.981622 0.065 Uiso 1 1 calc R U . . .
C50 C -0.2309(4) 0.3016(3) 0.4704(2) 0.0418(10) Uani 1 1 d . U . . .
C21 C 0.8925(4) 0.2584(3) 1.0855(2) 0.0385(9) Uani 1 1 d . U . . .
O1 O 0.4701(4) 0.4279(4) 0.8522(3) 0.0896(15) Uani 1 1 d . U . . .
C22 C 0.8037(4) 0.1983(4) 1.0505(2) 0.0497(12) Uani 1 1 d . U . . .
H22 H 0.772456 0.150102 1.067291 0.060 Uiso 1 1 calc R U . . .
C51 C -0.3030(4) 0.3214(4) 0.4333(3) 0.0473(11) Uani 1 1 d . U . . .
H51 H -0.310573 0.316541 0.389034 0.057 Uiso 1 1 calc R U . . .
C46 C -0.1186(4) 0.3256(4) 0.4000(2) 0.0461(11) Uani 1 1 d . U . . .
H46 H -0.137826 0.369841 0.386789 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9321(4) 0.1837(4) 1.2440(2) 0.0452(11) Uani 1 1 d . U . . .
C36 C 0.3824(4) 0.1602(3) 0.2165(2) 0.0407(10) Uani 1 1 d . U . . .
O22 O -0.1642(4) 0.5056(3) 0.6933(2) 0.0793(14) Uani 1 1 d . U . . .
C44 C -0.1285(4) 0.2137(3) 0.4608(3) 0.0445(10) Uani 1 1 d . U . . .
H44 H -0.153750 0.181568 0.490180 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4538(5) 0.1566(5) 0.8419(3) 0.0581(12) Uani 1 1 d . U . . .
C5 C 0.1649(4) 0.2673(4) 0.5024(2) 0.0509(12) Uani 1 1 d . U . . .
H5 H 0.150647 0.316997 0.498586 0.061 Uiso 1 1 calc R U . . .
C18 C 0.7590(4) 0.2877(4) 0.9008(3) 0.0559(13) Uani 1 1 d . U . . .
H18A H 0.786324 0.264367 0.869838 0.067 Uiso 1 1 calc R U . . .
H18B H 0.775197 0.349566 0.899927 0.067 Uiso 1 1 calc R U . . .
C15 C 0.6520(4) 0.2421(4) 0.8804(2) 0.0503(11) Uani 1 1 d . U . . .
N2 N 0.3086(4) 0.1254(4) 0.7545(2) 0.0643(12) Uani 1 1 d . U . . .
C8 C 0.2525(4) 0.1625(4) 0.6353(3) 0.0536(11) Uani 1 1 d . U . . .
C54 C -0.4587(4) 0.4442(4) 0.5260(3) 0.0499(11) Uani 1 1 d . U . . .
C1 C 0.1762(4) 0.1422(4) 0.4561(2) 0.0479(11) Uani 1 1 d . U . . .
H1 H 0.168930 0.102900 0.419399 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0593(4) 0.1972(4) 0.4352(3) 0.0460(10) Uani 1 1 d . U . . .
H43 H -0.040636 0.151907 0.446559 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2111(4) 0.1261(4) 0.5153(2) 0.0536(12) Uani 1 1 d . U . . .
H2 H 0.228382 0.077679 0.517825 0.064 Uiso 1 1 calc R U . . .
C25 C 1.0351(4) 0.2931(4) 1.1765(2) 0.0421(10) Uani 1 1 d . U . . .
H25 H 1.072531 0.331329 1.155008 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4742(5) 0.0720(4) 0.0029(3) 0.0552(12) Uani 1 1 d . U . . .
H41 H 0.456169 0.120238 0.004505 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4961(5) 0.2337(5) 0.8871(3) 0.0669(14) Uani 1 1 d . U . . .
H17 H 0.457554 0.257247 0.904843 0.080 Uiso 1 1 calc R U . . .
O37 O -0.5742(4) -0.0931(3) 0.7089(2) 0.0870(13) Uani 1 1 d . U . . .
C4 C 0.1986(5) 0.2537(4) 0.5640(2) 0.0541(12) Uani 1 1 d . U . . .
H4 H 0.206229 0.293643 0.600409 0.065 Uiso 1 1 calc R U . . .
C56 C -0.5572(5) 0.4226(4) 0.5139(3) 0.0568(13) Uani 1 1 d . U . . .
H56 H -0.596002 0.370665 0.523147 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7610(4) 0.2089(4) 0.9914(3) 0.0553(13) Uani 1 1 d . U . . .
H23 H 0.701678 0.167220 0.968173 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5834(5) 0.1371(4) 0.1140(3) 0.0639(14) Uani 1 1 d . U . . .
H39A H 0.631162 0.123790 0.143311 0.077 Uiso 1 1 calc R U . . .
H39B H 0.615501 0.192864 0.102523 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5405(4) 0.0670(4) 0.0542(3) 0.0532(12) Uani 1 1 d . U . . .
C35 C 0.4609(5) 0.2320(4) 0.2159(3) 0.0584(12) Uani 1 1 d . U . . .
H35 H 0.471258 0.286734 0.238864 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4341(5) 0.0052(4) -0.0512(3) 0.0589(14) Uani 1 1 d . U . . .
H42 H 0.389637 0.009177 -0.085799 0.071 Uiso 1 1 calc R U . . .
C53 C -0.4154(4) 0.3869(4) 0.5589(3) 0.0524(11) Uani 1 1 d . U . . .
H53A H -0.466890 0.335988 0.563936 0.063 Uiso 1 1 calc R U . . .
H53B H -0.377451 0.418896 0.601812 0.063 Uiso 1 1 calc R U . . .
C20 C 0.9337(5) 0.3288(4) 1.0580(3) 0.0572(13) Uani 1 1 d . U . . .
H20 H 0.993259 0.371316 1.079700 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2875(5) 0.0653(5) 0.7023(3) 0.0742(16) Uani 1 1 d . U . . .
H6 H 0.292261 0.011485 0.706123 0.089 Uiso 1 1 calc R U . . .
C55 C -0.4027(5) 0.5221(4) 0.5115(3) 0.0604(14) Uani 1 1 d . U . . .
H55 H -0.336764 0.537028 0.519289 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6097(5) 0.1652(5) 0.8355(3) 0.0608(13) Uani 1 1 d . U . . .
H14 H 0.648057 0.141515 0.817786 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5127(5) 0.1233(5) 0.8167(3) 0.0672(15) Uani 1 1 d . U . . .
H13 H 0.485832 0.071367 0.786267 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5240(5) 0.2230(4) 0.1814(3) 0.0627(13) Uani 1 1 d . U . . .
H34 H 0.577443 0.271632 0.181420 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2584(5) 0.0829(5) 0.6423(3) 0.0728(16) Uani 1 1 d . U . . .
H7 H 0.242426 0.039994 0.605805 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5941(5) 0.2763(5) 0.9065(3) 0.0681(15) Uani 1 1 d . U . . .
H16 H 0.621395 0.328034 0.937031 0.082 Uiso 1 1 calc R U . . .
C11 C 0.3467(5) 0.1098(5) 0.8196(3) 0.0660(14) Uani 1 1 d . U . . .
H11A H 0.330408 0.047343 0.817848 0.079 Uiso 1 1 calc R U . . .
H11B H 0.316994 0.130304 0.850334 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2774(6) 0.2227(5) 0.6903(3) 0.0777(15) Uani 1 1 d . U . . .
H9 H 0.276598 0.278220 0.687879 0.093 Uiso 1 1 calc R U . . .
C10 C 0.3042(6) 0.2017(6) 0.7506(4) 0.0820(16) Uani 1 1 d . U . . .
H10 H 0.318986 0.242581 0.787986 0.098 Uiso 1 1 calc R U . . .
Mo1A Mo -0.4228(10) -0.1118(6) 0.5627(7) 0.0511(13) Uani 0.33(3) 1 d . U P A 2
Mo2A Mo -0.5348(9) -0.0463(3) 0.6624(3) 0.0601(11) Uani 0.293(13) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo15 Mo14 3.2188(6) . ?
Mo15 Mo16 3.2180(6) . ?
Mo15 O47 1.948(3) . ?
Mo15 O48 2.147(3) . ?
Mo15 O48 2.380(4) 2_757 ?
Mo15 O45 1.951(3) . ?
Mo15 O44 1.746(3) . ?
Mo15 O40 1.685(4) . ?
Mo14 O47 2.342(4) 2_757 ?
Mo14 O48 2.319(3) . ?
Mo14 O45 1.990(3) . ?
Mo14 O49 1.899(3) . ?
Mo14 O46 1.707(4) . ?
Mo14 O42 1.705(4) . ?
Mo4 Mo6 3.2004(7) . ?
Mo4 O9 2.381(4) . ?
Mo4 O15 1.966(4) . ?
Mo4 O10 1.949(4) . ?
Mo4 O18 2.130(4) . ?
Mo4 O16 1.676(4) . ?
Mo4 O7 1.749(4) . ?
Mo16 O47 1.990(3) . ?
Mo16 O48 2.336(3) . ?
Mo16 O45 2.355(4) 2_757 ?
Mo16 O51 1.902(3) . ?
Mo16 O50 1.705(4) . ?
Mo16 O41 1.685(4) . ?
Mo9 Mo12 3.213(4) . ?
Mo9 O35 2.339(4) 2_456 ?
Mo9 O35 2.148(4) . ?
Mo9 O34 1.948(4) . ?
Mo9 O31 1.741(4) . ?
Mo9 O27 1.704(4) . ?
Mo9 O32 1.942(4) . ?
Mo13 O48 2.445(3) . ?
Mo13 O44 2.275(4) 2_757 ?
Mo13 O49 1.924(4) . ?
Mo13 O51 1.910(4) . ?
Mo13 O52 1.704(3) . ?
Mo13 O43 1.704(4) . ?
Mo5 Mo2 3.2047(7) . ?
Mo5 O9 2.126(4) . ?
Mo5 O17 1.953(4) . ?
Mo5 O18 2.371(4) . ?
Mo5 O12 1.939(4) . ?
Mo5 O20 1.752(4) . ?
Mo5 O11 1.692(4) . ?
Mo12 Mo11 3.215(7) . ?
Mo12 O35 2.404(6) . ?
Mo12 O34 2.337(5) 2_456 ?
Mo12 O32 1.943(6) . ?
Mo12 O36 1.977(7) . ?
Mo12 O33 1.641(7) . ?
Mo12 O29 1.691(5) . ?
Mo7 O15 1.984(4) . ?
Mo7 O17 2.318(4) . ?
Mo7 O18 2.352(3) . ?
Mo7 O24 1.884(4) . ?
Mo7 O25 1.703(4) . ?
Mo7 O26 1.700(4) . ?
Mo6 O10 1.980(4) . ?
Mo6 O18 2.357(3) . ?
Mo6 O12 2.386(4) . ?
Mo6 O21 1.910(4) . ?
Mo6 O19 1.686(4) . ?
Mo6 O13 1.703(4) . ?
Mo2 O9 2.326(4) . ?
Mo2 O10 2.374(4) . ?
Mo2 O12 1.980(4) . ?
Mo2 O3 1.896(5) . ?
Mo2 O5 1.696(4) . ?
Mo2 O4 1.699(4) . ?
Mo10 O35 2.323(3) . ?
Mo10 O34 2.003(4) . ?
Mo10 O32 2.332(4) 2_456 ?
Mo10 O38 1.888(4) . ?
Mo10 O28 1.697(5) . ?
Mo10 O39 1.703(5) . ?
Mo3 O9 2.363(4) . ?
Mo3 O15 2.331(4) . ?
Mo3 O17 1.996(4) . ?
Mo3 O6 1.896(4) . ?
Mo3 O8 1.691(4) . ?
Mo3 O14 1.694(4) . ?
Mo8 O18 2.392(4) . ?
Mo8 O20 2.273(4) . ?
Mo8 O24 1.944(4) . ?
Mo8 O21 1.912(4) . ?
Mo8 O23 1.696(4) . ?
Mo8 O22 1.699(5) . ?
Mo1 O9 2.457(4) . ?
Mo1 O7 2.280(4) . ?
Mo1 O6 1.919(4) . ?
Mo1 O3 1.916(4) . ?
Mo1 O2 1.688(5) . ?
Mo1 O1 1.693(5) . ?
Mo11 O35 2.359(4) . ?
Mo11 O31 2.368(5) 2_456 ?
Mo11 O36 1.829(5) . ?
Mo11 O38 1.981(5) . ?
Mo11 O30 1.625(6) . ?
Mo11 O37 1.772(6) . ?
Cu1 N5 2.028(4) . ?
Cu1 N4 2.036(4) 1_454 ?
Cu1 O1W 2.388(4) . ?
Cu1 N1 2.010(4) . ?
Cu1 N7 2.038(4) . ?
O35 Mo1A 2.234(12) . ?
O34 Mo1A 2.307(8) 2_456 ?
O31 Mo2A 2.160(7) 2_456 ?
O32 Mo1A 2.171(17) . ?
N5 C33 1.345(6) . ?
N5 C29 1.325(7) . ?
N4 C24 1.335(7) . ?
N4 C28 1.323(7) . ?
O1W H1WA 0.8522 . ?
O1W H1WB 0.7855 . ?
N1 C5 1.343(6) . ?
N1 C1 1.331(6) . ?
O36 Mo1A 1.66(2) . ?
O36 Mo2A 2.152(11) . ?
N7 C47 1.341(6) . ?
N7 C43 1.336(6) . ?
N3 C19 1.312(7) . ?
N3 C18 1.495(6) . ?
N3 C23 1.339(7) . ?
N8 C48 1.341(6) . ?
N8 C52 1.335(6) . ?
N8 C53 1.499(6) . ?
O38 Mo2A 1.766(7) . ?
O33 Mo1A 1.824(14) . ?
C27 H27 0.9300 . ?
C27 C26 1.372(7) . ?
C27 C28 1.392(7) . ?
O29 Mo1A 1.744(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.353(7) . ?
C37 C36 1.390(7) . ?
N6 C38 1.326(7) . ?
N6 C39 1.501(7) . ?
N6 C34 1.337(7) . ?
O30 Mo2A 1.982(12) . ?
C33 H33 0.9300 . ?
C33 C32 1.367(7) . ?
C3 C8 1.486(7) . ?
C3 C2 1.357(7) . ?
C3 C4 1.380(8) . ?
C26 C21 1.477(6) . ?
C26 C25 1.367(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(7) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(7) . ?
C47 H47 0.9300 . ?
C47 C46 1.378(7) . ?
C31 C30 1.385(6) . ?
C31 C36 1.493(7) . ?
C45 C50 1.483(7) . ?
C45 C46 1.368(7) . ?
C45 C44 1.387(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.354(7) . ?
C49 C50 1.400(7) . ?
C30 H30 0.9300 . ?
C48 H48 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.358(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(7) . ?
C50 C51 1.387(7) . ?
C21 C22 1.382(7) . ?
C21 C20 1.379(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(7) . ?
C51 H51 0.9300 . ?
C46 H46 0.9300 . ?
C36 C35 1.374(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(7) . ?
C12 C17 1.382(9) . ?
C12 C13 1.376(9) . ?
C12 C11 1.503(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.397(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C15 1.497(8) . ?
C15 C14 1.375(8) . ?
C15 C16 1.379(8) . ?
N2 C6 1.323(8) . ?
N2 C11 1.495(7) . ?
N2 C10 1.298(9) . ?
C8 C7 1.373(9) . ?
C8 C9 1.360(9) . ?
C54 C56 1.390(8) . ?
C54 C53 1.495(7) . ?
C54 C55 1.388(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(7) . ?
C43 H43 0.9300 . ?
C2 H2 0.9300 . ?
C25 H25 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.376(8) . ?
C41 C42 1.389(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.374(9) . ?
O37 Mo2A 1.434(10) . ?
C4 H4 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.371(8) 2_466 ?
C23 H23 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.502(8) . ?
C40 C42 1.377(8) 2_655 ?
C35 H35 0.9300 . ?
C35 C34 1.369(8) . ?
C42 H42 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.377(8) . ?
C55 H55 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.358(9) . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.400(10) . ?
C10 H10 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
Mo16 Mo15 Mo14 91.392(14) . . ?
O47 Mo15 Mo14 124.57(9) . . ?
O47 Mo15 Mo16 35.63(9) . . ?
O47 Mo15 O48 77.59(13) . 2_757 ?
O47 Mo15 O48 78.56(13) . . ?
O47 Mo15 O45 149.67(14) . . ?
O48 Mo15 Mo14 46.04(9) . . ?
O48 Mo15 Mo14 86.19(8) 2_757 . ?
O48 Mo15 Mo16 86.10(7) 2_757 . ?
O48 Mo15 Mo16 46.51(9) . . ?
O48 Mo15 O48 76.20(14) . 2_757 ?
O45 Mo15 Mo14 35.63(9) . . ?
O45 Mo15 Mo16 124.74(9) . . ?
O45 Mo15 O48 78.10(13) . 2_757 ?
O45 Mo15 O48 78.25(13) . . ?
O44 Mo15 Mo14 132.32(11) . . ?
O44 Mo15 Mo16 132.47(11) . . ?
O44 Mo15 O47 96.84(15) . . ?
O44 Mo15 O48 156.58(15) . . ?
O44 Mo15 O48 80.38(14) . 2_757 ?
O44 Mo15 O45 96.70(15) . . ?
O40 Mo15 Mo14 90.22(13) . . ?
O40 Mo15 Mo16 90.03(13) . . ?
O40 Mo15 O47 101.32(17) . . ?
O40 Mo15 O48 174.65(14) . 2_757 ?
O40 Mo15 O48 98.46(16) . . ?
O40 Mo15 O45 101.19(17) . . ?
O40 Mo15 O44 104.96(17) . . ?
O47 Mo14 Mo15 78.55(8) 2_757 . ?
O48 Mo14 Mo15 41.80(7) . . ?
O48 Mo14 O47 71.78(12) . 2_757 ?
O45 Mo14 Mo15 34.84(9) . . ?
O45 Mo14 O47 71.45(13) . 2_757 ?
O45 Mo14 O48 73.48(12) . . ?
O49 Mo14 Mo15 119.49(11) . . ?
O49 Mo14 O47 83.56(14) . 2_757 ?
O49 Mo14 O48 77.69(13) . . ?
O49 Mo14 O45 146.43(15) . . ?
O46 Mo14 Mo15 135.06(13) . . ?
O46 Mo14 O47 87.90(17) . 2_757 ?
O46 Mo14 O48 159.69(18) . . ?
O46 Mo14 O45 100.23(16) . . ?
O46 Mo14 O49 100.89(16) . . ?
O42 Mo14 Mo15 87.03(14) . . ?
O42 Mo14 O47 165.29(16) . 2_757 ?
O42 Mo14 O48 95.52(17) . . ?
O42 Mo14 O45 98.24(16) . . ?
O42 Mo14 O49 101.31(17) . . ?
O42 Mo14 O46 104.6(2) . . ?
O9 Mo4 Mo6 86.32(9) . . ?
O15 Mo4 Mo6 125.70(11) . . ?
O15 Mo4 O9 77.93(14) . . ?
O15 Mo4 O18 78.29(15) . . ?
O10 Mo4 Mo6 35.77(12) . . ?
O10 Mo4 O9 77.65(14) . . ?
O10 Mo4 O15 150.21(15) . . ?
O10 Mo4 O18 79.31(15) . . ?
O18 Mo4 Mo6 47.42(9) . . ?
O18 Mo4 O9 75.56(14) . . ?
O16 Mo4 Mo6 90.15(15) . . ?
O16 Mo4 O9 174.15(18) . . ?
O16 Mo4 O15 100.48(18) . . ?
O16 Mo4 O10 102.08(18) . . ?
O16 Mo4 O18 98.63(18) . . ?
O16 Mo4 O7 105.1(2) . . ?
O7 Mo4 Mo6 131.76(13) . . ?
O7 Mo4 O9 80.74(16) . . ?
O7 Mo4 O15 96.65(18) . . ?
O7 Mo4 O10 95.99(17) . . ?
O7 Mo4 O18 156.30(17) . . ?
O47 Mo16 Mo15 34.78(10) . . ?
O47 Mo16 O48 73.32(12) . . ?
O47 Mo16 O45 71.15(13) . 2_757 ?
O48 Mo16 Mo15 41.83(7) . . ?
O48 Mo16 O45 71.76(12) . 2_757 ?
O45 Mo16 Mo15 78.57(7) 2_757 . ?
O51 Mo16 Mo15 118.85(11) . . ?
O51 Mo16 O47 145.80(15) . . ?
O51 Mo16 O48 77.02(13) . . ?
O51 Mo16 O45 83.75(14) . 2_757 ?
O50 Mo16 Mo15 135.77(13) . . ?
O50 Mo16 O47 101.01(17) . . ?
O50 Mo16 O48 159.86(18) . . ?
O50 Mo16 O45 88.11(18) . 2_757 ?
O50 Mo16 O51 100.99(17) . . ?
O41 Mo16 Mo15 85.39(14) . . ?
O41 Mo16 O47 96.99(17) . . ?
O41 Mo16 O48 94.51(18) . . ?
O41 Mo16 O45 163.75(16) . 2_757 ?
O41 Mo16 O51 101.99(19) . . ?
O41 Mo16 O50 105.4(2) . . ?
O35 Mo9 Mo12 48.45(14) . . ?
O35 Mo9 Mo12 86.19(11) 2_456 . ?
O35 Mo9 O35 75.63(13) . 2_456 ?
O34 Mo9 Mo12 126.64(15) . . ?
O34 Mo9 O35 78.22(14) . . ?
O34 Mo9 O35 77.94(13) . 2_456 ?
O31 Mo9 Mo12 130.61(17) . . ?
O31 Mo9 O35 81.41(16) . 2_456 ?
O31 Mo9 O35 157.04(17) . . ?
O31 Mo9 O34 97.09(17) . . ?
O31 Mo9 O32 96.38(18) . . ?
O27 Mo9 Mo12 89.59(15) . . ?
O27 Mo9 O35 98.49(17) . . ?
O27 Mo9 O35 174.11(17) . 2_456 ?
O27 Mo9 O34 101.43(18) . . ?
O27 Mo9 O31 104.5(2) . . ?
O27 Mo9 O32 100.62(18) . . ?
O32 Mo9 Mo12 34.24(15) . . ?
O32 Mo9 O35 79.08(15) . . ?
O32 Mo9 O35 78.09(14) . 2_456 ?
O32 Mo9 O34 150.32(16) . . ?
O44 Mo13 O48 69.86(11) 2_757 . ?
O49 Mo13 O48 74.12(12) . . ?
O49 Mo13 O44 77.53(15) . 2_757 ?
O51 Mo13 O48 74.15(12) . . ?
O51 Mo13 O44 77.78(15) . 2_757 ?
O51 Mo13 O49 144.89(15) . . ?
O52 Mo13 O48 161.61(17) . . ?
O52 Mo13 O44 91.77(17) . 2_757 ?
O52 Mo13 O49 102.09(17) . . ?
O52 Mo13 O51 103.24(17) . . ?
O52 Mo13 O43 104.4(2) . . ?
O43 Mo13 O48 93.95(16) . . ?
O43 Mo13 O44 163.70(15) . 2_757 ?
O43 Mo13 O49 96.73(19) . . ?
O43 Mo13 O51 100.1(2) . . ?
O9 Mo5 Mo2 46.49(9) . . ?
O9 Mo5 O18 75.85(14) . . ?
O17 Mo5 Mo2 125.31(12) . . ?
O17 Mo5 O9 78.83(15) . . ?
O17 Mo5 O18 77.66(14) . . ?
O18 Mo5 Mo2 86.71(9) . . ?
O12 Mo5 Mo2 35.55(13) . . ?
O12 Mo5 O9 78.32(15) . . ?
O12 Mo5 O17 150.16(15) . . ?
O12 Mo5 O18 78.34(14) . . ?
O20 Mo5 Mo2 132.37(13) . . ?
O20 Mo5 O9 155.61(16) . . ?
O20 Mo5 O17 96.09(18) . . ?
O20 Mo5 O18 79.76(16) . . ?
O20 Mo5 O12 96.82(18) . . ?
O11 Mo5 Mo2 90.83(15) . . ?
O11 Mo5 O9 100.01(19) . . ?
O11 Mo5 O17 101.11(18) . . ?
O11 Mo5 O18 175.82(18) . . ?
O11 Mo5 O12 101.55(18) . . ?
O11 Mo5 O20 104.4(2) . . ?
Mo9 Mo12 Mo11 87.41(14) . . ?
O35 Mo12 Mo9 41.95(11) . . ?
O35 Mo12 Mo11 46.94(14) . . ?
O34 Mo12 Mo9 78.39(14) 2_456 . ?
O34 Mo12 Mo11 85.77(19) 2_456 . ?
O34 Mo12 O35 69.81(18) 2_456 . ?
O32 Mo12 Mo9 34.20(13) . . ?
O32 Mo12 Mo11 119.8(2) . . ?
O32 Mo12 O35 72.9(2) . . ?
O32 Mo12 O34 72.48(19) . 2_456 ?
O32 Mo12 O36 143.3(3) . . ?
O36 Mo12 Mo9 116.1(2) . . ?
O36 Mo12 Mo11 30.97(15) . . ?
O36 Mo12 O35 74.2(2) . . ?
O36 Mo12 O34 81.4(2) . 2_456 ?
O33 Mo12 Mo9 140.4(3) . . ?
O33 Mo12 Mo11 130.1(3) . . ?
O33 Mo12 O35 160.1(3) . . ?
O33 Mo12 O34 90.8(2) . 2_456 ?
O33 Mo12 O32 106.2(3) . . ?
O33 Mo12 O36 99.3(3) . . ?
O33 Mo12 O29 107.1(3) . . ?
O29 Mo12 Mo9 85.5(2) . . ?
O29 Mo12 Mo11 85.2(3) . . ?
O29 Mo12 O35 92.6(3) . . ?
O29 Mo12 O34 161.9(3) . 2_456 ?
O29 Mo12 O32 98.6(3) . . ?
O29 Mo12 O36 98.6(3) . . ?
O15 Mo7 O17 72.04(14) . . ?
O15 Mo7 O18 72.77(14) . . ?
O17 Mo7 O18 71.56(13) . . ?
O24 Mo7 O15 146.28(16) . . ?
O24 Mo7 O17 84.09(16) . . ?
O24 Mo7 O18 77.34(15) . . ?
O25 Mo7 O15 96.91(18) . . ?
O25 Mo7 O17 164.31(16) . . ?
O25 Mo7 O18 94.81(17) . . ?
O25 Mo7 O24 100.8(2) . . ?
O26 Mo7 O15 103.0(2) . . ?
O26 Mo7 O17 89.36(18) . . ?
O26 Mo7 O18 160.89(18) . . ?
O26 Mo7 O24 100.1(2) . . ?
O26 Mo7 O25 104.3(2) . . ?
O10 Mo6 Mo4 35.15(10) . . ?
O10 Mo6 O18 73.33(14) . . ?
O10 Mo6 O12 71.32(15) . . ?
O18 Mo6 Mo4 41.72(9) . . ?
O18 Mo6 O12 70.64(13) . . ?
O12 Mo6 Mo4 78.47(9) . . ?
O21 Mo6 Mo4 118.24(12) . . ?
O21 Mo6 O10 145.24(16) . . ?
O21 Mo6 O18 76.53(15) . . ?
O21 Mo6 O12 82.72(16) . . ?
O19 Mo6 Mo4 86.22(16) . . ?
O19 Mo6 O10 98.52(19) . . ?
O19 Mo6 O18 94.95(18) . . ?
O19 Mo6 O12 164.06(18) . . ?
O19 Mo6 O21 100.9(2) . . ?
O19 Mo6 O13 104.6(2) . . ?
O13 Mo6 Mo4 136.94(18) . . ?
O13 Mo6 O10 101.8(2) . . ?
O13 Mo6 O18 160.44(19) . . ?
O13 Mo6 O12 89.82(18) . . ?
O13 Mo6 O21 100.8(2) . . ?
O9 Mo2 Mo5 41.52(10) . . ?
O9 Mo2 O10 71.18(13) . . ?
O10 Mo2 Mo5 78.78(9) . . ?
O12 Mo2 Mo5 34.71(11) . . ?
O12 Mo2 O9 72.82(15) . . ?
O12 Mo2 O10 71.60(14) . . ?
O3 Mo2 Mo5 118.56(13) . . ?
O3 Mo2 O9 77.04(16) . . ?
O3 Mo2 O10 82.71(17) . . ?
O3 Mo2 O12 145.26(17) . . ?
O5 Mo2 Mo5 135.02(17) . . ?
O5 Mo2 O9 159.06(19) . . ?
O5 Mo2 O10 87.90(18) . . ?
O5 Mo2 O12 100.3(2) . . ?
O5 Mo2 O3 101.7(2) . . ?
O5 Mo2 O4 104.8(2) . . ?
O4 Mo2 Mo5 86.87(17) . . ?
O4 Mo2 O9 95.87(18) . . ?
O4 Mo2 O10 165.28(18) . . ?
O4 Mo2 O12 98.3(2) . . ?
O4 Mo2 O3 101.6(2) . . ?
O35 Mo10 O32 71.34(12) . 2_456 ?
O34 Mo10 O35 73.08(13) . . ?
O34 Mo10 O32 71.62(14) . 2_456 ?
O38 Mo10 O35 76.82(16) . . ?
O38 Mo10 O34 146.05(16) . . ?
O38 Mo10 O32 84.25(17) . 2_456 ?
O28 Mo10 O35 95.5(2) . . ?
O28 Mo10 O34 95.8(2) . . ?
O28 Mo10 O32 163.7(2) . 2_456 ?
O28 Mo10 O38 102.4(2) . . ?
O28 Mo10 O39 105.4(3) . . ?
O39 Mo10 O35 158.8(2) . . ?
O39 Mo10 O34 101.07(19) . . ?
O39 Mo10 O32 87.5(2) . 2_456 ?
O39 Mo10 O38 101.4(2) . . ?
O15 Mo3 O9 71.78(13) . . ?
O17 Mo3 O9 72.44(14) . . ?
O17 Mo3 O15 71.54(14) . . ?
O6 Mo3 O9 76.96(16) . . ?
O6 Mo3 O15 83.75(17) . . ?
O6 Mo3 O17 145.30(16) . . ?
O8 Mo3 O9 94.91(18) . . ?
O8 Mo3 O15 163.88(19) . . ?
O8 Mo3 O17 96.1(2) . . ?
O8 Mo3 O6 102.5(2) . . ?
O8 Mo3 O14 104.3(2) . . ?
O14 Mo3 O9 160.42(19) . . ?
O14 Mo3 O15 88.65(18) . . ?
O14 Mo3 O17 101.1(2) . . ?
O14 Mo3 O6 102.3(2) . . ?
O20 Mo8 O18 70.23(14) . . ?
O24 Mo8 O18 75.27(15) . . ?
O24 Mo8 O20 76.75(16) . . ?
O21 Mo8 O18 75.61(15) . . ?
O21 Mo8 O20 78.32(16) . . ?
O21 Mo8 O24 146.61(18) . . ?
O23 Mo8 O18 92.05(18) . . ?
O23 Mo8 O20 162.18(19) . . ?
O23 Mo8 O24 97.5(2) . . ?
O23 Mo8 O21 99.5(2) . . ?
O23 Mo8 O22 104.6(2) . . ?
O22 Mo8 O18 163.4(2) . . ?
O22 Mo8 O20 93.1(2) . . ?
O22 Mo8 O24 101.1(2) . . ?
O22 Mo8 O21 102.1(2) . . ?
O7 Mo1 O9 69.91(13) . . ?
O6 Mo1 O9 74.24(16) . . ?
O6 Mo1 O7 77.51(17) . . ?
O3 Mo1 O9 73.44(16) . . ?
O3 Mo1 O7 78.20(17) . . ?
O3 Mo1 O6 144.61(19) . . ?
O2 Mo1 O9 94.2(2) . . ?
O2 Mo1 O7 164.0(2) . . ?
O2 Mo1 O6 97.5(2) . . ?
O2 Mo1 O3 98.8(2) . . ?
O2 Mo1 O1 106.1(3) . . ?
O1 Mo1 O9 159.8(2) . . ?
O1 Mo1 O7 89.9(2) . . ?
O1 Mo1 O6 103.0(2) . . ?
O1 Mo1 O3 102.3(2) . . ?
O35 Mo11 Mo12 48.15(13) . . ?
O35 Mo11 O31 69.64(14) . 2_456 ?
O31 Mo11 Mo12 83.28(14) 2_456 . ?
O36 Mo11 Mo12 33.80(16) . . ?
O36 Mo11 O35 77.92(17) . . ?
O36 Mo11 O31 77.66(17) . 2_456 ?
O36 Mo11 O38 145.78(19) . . ?
O38 Mo11 Mo12 122.43(17) . . ?
O38 Mo11 O35 74.31(16) . . ?
O38 Mo11 O31 74.22(19) . 2_456 ?
O30 Mo11 Mo12 90.8(3) . . ?
O30 Mo11 O35 97.5(2) . . ?
O30 Mo11 O31 166.6(2) . 2_456 ?
O30 Mo11 O36 103.9(3) . . ?
O30 Mo11 O38 99.2(2) . . ?
O30 Mo11 O37 103.3(3) . . ?
O37 Mo11 Mo12 136.0(2) . . ?
O37 Mo11 O35 158.4(3) . . ?
O37 Mo11 O31 89.2(2) . 2_456 ?
O37 Mo11 O36 102.3(2) . . ?
O37 Mo11 O38 96.5(3) . . ?
N5 Cu1 N4 87.38(16) . 1_454 ?
N5 Cu1 O1W 92.14(16) . . ?
N5 Cu1 N7 176.77(18) . . ?
N4 Cu1 O1W 91.27(16) 1_454 . ?
N4 Cu1 N7 90.48(16) 1_454 . ?
N1 Cu1 N5 90.72(15) . . ?
N1 Cu1 N4 178.09(16) . 1_454 ?
N1 Cu1 O1W 89.00(17) . . ?
N1 Cu1 N7 91.41(16) . . ?
N7 Cu1 O1W 90.32(17) . . ?
Mo15 O47 Mo14 110.38(15) . 2_757 ?
Mo15 O47 Mo16 109.60(16) . . ?
Mo16 O47 Mo14 104.39(14) . 2_757 ?
Mo15 O48 Mo15 103.80(13) . 2_757 ?
Mo15 O48 Mo14 92.16(11) . . ?
Mo15 O48 Mo16 91.66(12) . . ?
Mo15 O48 Mo13 91.61(10) 2_757 . ?
Mo15 O48 Mo13 164.59(17) . . ?
Mo14 O48 Mo15 97.39(12) . 2_757 ?
Mo14 O48 Mo16 163.56(17) . . ?
Mo14 O48 Mo13 86.08(11) . . ?
Mo16 O48 Mo15 97.21(13) . 2_757 ?
Mo16 O48 Mo13 86.00(10) . . ?
Mo15 O45 Mo14 109.53(15) . . ?
Mo15 O45 Mo16 110.12(15) . 2_757 ?
Mo14 O45 Mo16 103.93(13) . 2_757 ?
Mo15 O44 Mo13 118.15(16) . 2_757 ?
Mo9 O35 Mo9 104.37(13) . 2_456 ?
Mo9 O35 Mo12 97.63(15) 2_456 . ?
Mo9 O35 Mo12 89.60(18) . . ?
Mo9 O35 Mo10 92.31(12) . . ?
Mo9 O35 Mo11 160.52(19) . . ?
Mo9 O35 Mo11 94.90(16) 2_456 . ?
Mo9 O35 Mo1A 96.8(5) . . ?
Mo10 O35 Mo9 97.69(13) . 2_456 ?
Mo10 O35 Mo12 163.58(18) . . ?
Mo10 O35 Mo11 87.91(14) . . ?
Mo11 O35 Mo12 84.91(18) . . ?
Mo1A O35 Mo10 160.5(3) . . ?
Mo9 O34 Mo12 112.6(2) . 2_456 ?
Mo9 O34 Mo10 109.51(15) . . ?
Mo9 O34 Mo1A 106.6(4) . 2_456 ?
Mo10 O34 Mo12 101.5(2) . 2_456 ?
Mo10 O34 Mo1A 109.5(5) . 2_456 ?
Mo14 O49 Mo13 116.61(17) . . ?
Mo16 O51 Mo13 117.63(17) . . ?
Mo4 O9 Mo1 91.41(12) . . ?
Mo5 O9 Mo4 104.19(16) . . ?
Mo5 O9 Mo2 91.99(14) . . ?
Mo5 O9 Mo3 92.16(14) . . ?
Mo5 O9 Mo1 164.39(18) . . ?
Mo2 O9 Mo4 98.25(13) . . ?
Mo2 O9 Mo3 163.11(19) . . ?
Mo2 O9 Mo1 86.17(13) . . ?
Mo3 O9 Mo4 96.58(13) . . ?
Mo3 O9 Mo1 85.44(13) . . ?
Mo9 O31 Mo11 113.9(2) . 2_456 ?
Mo9 O31 Mo2A 123.7(4) . 2_456 ?
Mo4 O15 Mo7 110.21(19) . . ?
Mo4 O15 Mo3 110.74(16) . . ?
Mo7 O15 Mo3 103.08(15) . . ?
Mo9 O32 Mo12 111.6(2) . . ?
Mo9 O32 Mo10 110.12(16) . 2_456 ?
Mo9 O32 Mo1A 105.6(4) . . ?
Mo12 O32 Mo10 103.5(2) . 2_456 ?
C33 N5 Cu1 119.5(4) . . ?
C29 N5 Cu1 122.1(3) . . ?
C29 N5 C33 118.0(4) . . ?
Mo4 O10 Mo6 109.08(18) . . ?
Mo4 O10 Mo2 110.42(16) . . ?
Mo6 O10 Mo2 104.02(15) . . ?
Mo5 O17 Mo7 111.19(17) . . ?
Mo5 O17 Mo3 110.15(19) . . ?
Mo3 O17 Mo7 103.17(15) . . ?
Mo4 O18 Mo5 104.40(16) . . ?
Mo4 O18 Mo7 92.43(13) . . ?
Mo4 O18 Mo6 90.86(13) . . ?
Mo4 O18 Mo8 162.85(18) . . ?
Mo5 O18 Mo8 92.74(12) . . ?
Mo7 O18 Mo5 96.72(13) . . ?
Mo7 O18 Mo6 163.71(18) . . ?
Mo7 O18 Mo8 86.14(12) . . ?
Mo6 O18 Mo5 97.90(13) . . ?
Mo6 O18 Mo8 86.03(12) . . ?
C24 N4 Cu1 120.7(3) . 1_656 ?
C28 N4 Cu1 120.5(3) . 1_656 ?
C28 N4 C24 118.8(4) . . ?
Cu1 O1W H1WA 109.8 . . ?
Cu1 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 130.4 . . ?
C5 N1 Cu1 122.9(3) . . ?
C1 N1 Cu1 120.0(3) . . ?
C1 N1 C5 116.8(4) . . ?
Mo11 O36 Mo12 115.2(3) . . ?
Mo1A O36 Mo2A 120.5(5) . . ?
Mo5 O12 Mo6 110.61(17) . . ?
Mo5 O12 Mo2 109.74(19) . . ?
Mo2 O12 Mo6 103.57(15) . . ?
Mo5 O20 Mo8 117.27(18) . . ?
C47 N7 Cu1 120.7(3) . . ?
C43 N7 Cu1 121.4(3) . . ?
C43 N7 C47 117.8(4) . . ?
Mo7 O24 Mo8 115.63(19) . . ?
Mo4 O7 Mo1 117.94(19) . . ?
Mo6 O21 Mo8 115.9(2) . . ?
Mo3 O6 Mo1 118.1(2) . . ?
C19 N3 C18 119.8(5) . . ?
C19 N3 C23 119.4(4) . . ?
C23 N3 C18 120.6(5) . . ?
C48 N8 C53 116.8(4) . . ?
C52 N8 C48 120.1(4) . . ?
C52 N8 C53 123.1(4) . . ?
Mo10 O38 Mo11 114.2(3) . . ?
Mo2A O38 Mo10 128.1(5) . . ?
Mo2 O3 Mo1 118.0(2) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.5(5) . . ?
C36 C37 H37 120.3 . . ?
C38 N6 C39 121.0(5) . . ?
C38 N6 C34 120.5(5) . . ?
C34 N6 C39 118.3(5) . . ?
N5 C33 H33 118.9 . . ?
N5 C33 C32 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C2 C3 C8 122.1(5) . . ?
C2 C3 C4 117.7(5) . . ?
C4 C3 C8 120.2(5) . . ?
C27 C26 C21 121.1(5) . . ?
C25 C26 C27 117.7(4) . . ?
C25 C26 C21 121.2(5) . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C37 C38 H38 119.2 . . ?
N6 C38 C37 121.6(5) . . ?
N6 C38 H38 119.2 . . ?
N4 C24 H24 118.5 . . ?
N4 C24 C25 122.9(5) . . ?
C25 C24 H24 118.5 . . ?
N5 C29 H29 118.6 . . ?
N5 C29 C30 122.9(5) . . ?
C30 C29 H29 118.6 . . ?
N7 C47 H47 118.7 . . ?
N7 C47 C46 122.5(5) . . ?
C46 C47 H47 118.7 . . ?
C32 C31 C30 118.1(5) . . ?
C32 C31 C36 121.1(4) . . ?
C30 C31 C36 120.7(5) . . ?
C46 C45 C50 120.5(4) . . ?
C46 C45 C44 117.9(5) . . ?
C44 C45 C50 121.5(5) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(5) . . ?
C50 C49 H49 120.3 . . ?
C29 C30 C31 118.8(5) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N8 C48 C49 121.5(5) . . ?
N8 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
N8 C52 H52 119.5 . . ?
N8 C52 C51 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
N3 C19 H19 118.9 . . ?
N3 C19 C20 122.1(6) . . ?
C20 C19 H19 118.9 . . ?
C49 C50 C45 120.6(5) . . ?
C51 C50 C45 121.8(5) . . ?
C51 C50 C49 117.6(5) . . ?
C22 C21 C26 121.3(5) . . ?
C20 C21 C26 122.4(5) . . ?
C20 C21 C22 116.3(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C47 C46 H46 120.1 . . ?
C45 C46 C47 119.8(5) . . ?
C45 C46 H46 120.1 . . ?
N4 C28 C27 120.6(5) . . ?
C37 C36 C31 121.7(5) . . ?
C35 C36 C37 118.1(5) . . ?
C35 C36 C31 120.3(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44 120.3 . . ?
C17 C12 C11 121.9(6) . . ?
C13 C12 C17 118.1(6) . . ?
C13 C12 C11 120.0(6) . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 H5 118.7 . . ?
N3 C18 H18A 108.8 . . ?
N3 C18 H18B 108.8 . . ?
N3 C18 C15 113.9(5) . . ?
H18A C18 H18B 107.7 . . ?
C15 C18 H18A 108.8 . . ?
C15 C18 H18B 108.8 . . ?
C14 C15 C18 120.7(6) . . ?
C14 C15 C16 118.7(6) . . ?
C16 C15 C18 120.6(6) . . ?
C6 N2 C11 120.3(6) . . ?
C10 N2 C6 121.5(6) . . ?
C10 N2 C11 118.0(6) . . ?
C7 C8 C3 120.7(5) . . ?
C9 C8 C3 122.6(6) . . ?
C9 C8 C7 116.7(6) . . ?
C56 C54 C53 119.2(5) . . ?
C55 C54 C56 118.6(5) . . ?
C55 C54 C53 122.0(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(5) . . ?
C2 C1 H1 118.3 . . ?
N7 C43 C44 122.4(5) . . ?
N7 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C54 C56 H56 120.0 . . ?
C55 C56 C54 120.1(6) 2_466 . ?
C55 C56 H56 120.0 2_466 . ?
N3 C23 C22 120.8(5) . . ?
N3 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N6 C39 H39A 109.2 . . ?
N6 C39 H39B 109.2 . . ?
N6 C39 C40 112.1(5) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 C42 119.2(6) . 2_655 ?
C42 C40 C39 119.4(6) 2_655 . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C41 C42 H42 119.6 . . ?
C40 C42 C41 120.7(6) 2_655 . ?
C40 C42 H42 119.6 2_655 . ?
N8 C53 H53A 108.4 . . ?
N8 C53 H53B 108.4 . . ?
C54 C53 N8 115.5(4) . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N2 C6 H6 120.1 . . ?
N2 C6 C7 119.7(7) . . ?
C7 C6 H6 120.1 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.3(6) 2_466 . ?
C56 C55 H55 119.3 2_466 . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.2(6) . . ?
C13 C14 H14 119.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.5 . . ?
N6 C34 C35 120.3(6) . . ?
N6 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N2 C11 C12 110.9(5) . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.4(7) . . ?
N2 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O35 Mo1A O34 73.4(3) . 2_456 ?
O32 Mo1A O35 72.6(3) . . ?
O32 Mo1A O34 69.3(3) . 2_456 ?
O36 Mo1A O35 85.1(8) . . ?
O36 Mo1A O34 89.4(6) . 2_456 ?
O36 Mo1A O32 152.5(7) . . ?
O36 Mo1A O33 105.1(6) . . ?
O36 Mo1A O29 110.0(8) . . ?
O33 Mo1A O35 158.2(6) . . ?
O33 Mo1A O34 87.3(4) . 2_456 ?
O33 Mo1A O32 91.5(8) . . ?
O29 Mo1A O35 97.2(4) . . ?
O29 Mo1A O34 158.0(9) . 2_456 ?
O29 Mo1A O32 89.0(7) . . ?
O29 Mo1A O33 97.3(8) . . ?
O36 Mo2A O31 76.3(2) . 2_456 ?
O38 Mo2A O31 83.9(3) . 2_456 ?
O38 Mo2A O36 136.5(5) . . ?
O38 Mo2A O30 94.5(4) . . ?
O30 Mo2A O31 146.4(6) . 2_456 ?
O30 Mo2A O36 82.3(5) . . ?
O37 Mo2A O31 107.9(6) . 2_456 ?
O37 Mo2A O36 101.0(4) . . ?
O37 Mo2A O38 122.0(8) . . ?
O37 Mo2A O30 101.4(4) . . ?

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
Mo15 Mo14 O49 Mo13 -21.3(3) . . . . ?
Mo14 Mo15 O44 Mo13 75.8(2) . . . 2_757 ?
Mo16 Mo15 O44 Mo13 -75.6(2) . . . 2_757 ?
Mo5 Mo2 O3 Mo1 20.8(3) . . . . ?
Mo12 Mo9 O31 Mo11 80.5(3) . . . 2_456 ?
Mo6 Mo4 O7 Mo1 -76.9(2) . . . . ?
Mo2 Mo5 O20 Mo8 -75.2(2) . . . . ?
Mo10 O38 Mo2A O31 -83.2(5) . . . 2_456 ?
Mo10 O38 Mo2A O36 -20.4(10) . . . . ?
Mo10 O38 Mo2A O30 63.0(4) . . . . ?
Mo10 O38 Mo2A O37 169.4(5) . . . . ?
Cu1 N5 C33 C32 169.6(4) . . . . ?
Cu1 N5 C29 C30 -168.8(4) . . . . ?
Cu1 N4 C24 C25 -176.5(4) 1_656 . . . ?
Cu1 N4 C28 C27 177.2(4) 1_656 . . . ?
Cu1 N1 C5 C4 171.4(5) . . . . ?
Cu1 N1 C1 C2 -172.6(5) . . . . ?
Cu1 N7 C47 C46 -178.9(4) . . . . ?
Cu1 N7 C43 C44 177.6(4) . . . . ?
O47 Mo15 O44 Mo13 -76.09(19) . . . 2_757 ?
O47 Mo14 O49 Mo13 -94.3(2) 2_757 . . . ?
O48 Mo15 O44 Mo13 0.03(16) 2_757 . . 2_757 ?
O48 Mo15 O44 Mo13 0.9(5) . . . 2_757 ?
O48 Mo14 O49 Mo13 -21.55(19) . . . . ?
O45 Mo15 O44 Mo13 76.71(19) . . . 2_757 ?
O45 Mo14 O49 Mo13 -52.8(4) . . . . ?
O35 Mo9 O31 Mo11 3.0(5) . . . 2_456 ?
O35 Mo9 O31 Mo11 3.14(18) 2_456 . . 2_456 ?
O35 Mo9 O31 Mo2A -5.5(7) . . . 2_456 ?
O35 Mo9 O31 Mo2A -5.4(4) 2_456 . . 2_456 ?
O35 Mo10 O38 Mo11 22.8(2) . . . . ?
O35 Mo10 O38 Mo2A 16.7(4) . . . . ?
O35 Mo11 O36 Mo12 24.9(2) . . . . ?
O34 Mo9 O31 Mo11 -73.5(2) . . . 2_456 ?
O34 Mo9 O31 Mo2A -82.0(4) . . . 2_456 ?
O34 Mo10 O38 Mo11 50.8(4) . . . . ?
O34 Mo10 O38 Mo2A 44.6(6) . . . . ?
O9 Mo4 O7 Mo1 -0.38(18) . . . . ?
O9 Mo5 O20 Mo8 0.6(5) . . . . ?
O9 Mo2 O3 Mo1 21.5(2) . . . . ?
O9 Mo3 O6 Mo1 -21.3(2) . . . . ?
O31 Mo11 O36 Mo12 96.4(2) 2_456 . . . ?
O15 Mo4 O7 Mo1 76.2(2) . . . . ?
O15 Mo7 O24 Mo8 -49.2(4) . . . . ?
O15 Mo3 O6 Mo1 -94.0(2) . . . . ?
O27 Mo9 O31 Mo11 -177.3(2) . . . 2_456 ?
O27 Mo9 O31 Mo2A 174.2(4) . . . 2_456 ?
O32 Mo9 O31 Mo11 80.0(2) . . . 2_456 ?
O32 Mo9 O31 Mo2A 71.5(4) . . . 2_456 ?
O32 Mo10 O38 Mo11 95.0(2) 2_456 . . . ?
O32 Mo10 O38 Mo2A 88.8(4) 2_456 . . . ?
N5 C33 C32 C31 -0.6(8) . . . . ?
N5 C29 C30 C31 -0.6(8) . . . . ?
O10 Mo4 O7 Mo1 -76.8(2) . . . . ?
O10 Mo2 O3 Mo1 93.8(2) . . . . ?
O17 Mo5 O20 Mo8 77.0(2) . . . . ?
O17 Mo7 O24 Mo8 -93.7(2) . . . . ?
O17 Mo3 O6 Mo1 -49.9(4) . . . . ?
O18 Mo4 O7 Mo1 0.2(5) . . . . ?
O18 Mo5 O20 Mo8 0.72(17) . . . . ?
O18 Mo7 O24 Mo8 -21.3(2) . . . . ?
N4 C24 C25 C26 -1.9(8) . . . . ?
O16 Mo4 O7 Mo1 179.0(2) . . . . ?
N1 C5 C4 C3 0.3(10) . . . . ?
N1 C1 C2 C3 1.8(10) . . . . ?
O46 Mo14 O49 Mo13 179.1(2) . . . . ?
O12 Mo5 O20 Mo8 -76.1(2) . . . . ?
O12 Mo2 O3 Mo1 51.8(4) . . . . ?
O40 Mo15 O44 Mo13 -179.78(19) . . . 2_757 ?
O42 Mo14 O49 Mo13 71.7(2) . . . . ?
N7 C47 C46 C45 0.0(9) . . . . ?
O11 Mo5 O20 Mo8 -179.9(2) . . . . ?
O25 Mo7 O24 Mo8 71.2(3) . . . . ?
N3 C19 C20 C21 0.0(10) . . . . ?
N3 C18 C15 C14 -105.7(6) . . . . ?
N3 C18 C15 C16 74.2(7) . . . . ?
N8 C52 C51 C50 0.2(9) . . . . ?
O38 Mo11 O36 Mo12 61.2(6) . . . . ?
O8 Mo3 O6 Mo1 70.9(3) . . . . ?
O5 Mo2 O3 Mo1 -179.9(2) . . . . ?
O4 Mo2 O3 Mo1 -72.0(3) . . . . ?
C27 C26 C21 C22 -17.4(7) . . . . ?
C27 C26 C21 C20 161.9(5) . . . . ?
C27 C26 C25 C24 0.2(7) . . . . ?
O26 Mo7 O24 Mo8 178.0(2) . . . . ?
O28 Mo10 O38 Mo11 -70.0(3) . . . . ?
O28 Mo10 O38 Mo2A -76.1(5) . . . . ?
C37 C36 C35 C34 -0.5(9) . . . . ?
N6 C39 C40 C41 62.4(8) . . . . ?
N6 C39 C40 C42 -115.7(7) . . . 2_655 ?
O30 Mo11 O36 Mo12 -69.9(3) . . . . ?
O39 Mo10 O38 Mo11 -178.7(3) . . . . ?
O39 Mo10 O38 Mo2A 175.1(4) . . . . ?
C33 N5 C29 C30 3.3(8) . . . . ?
C33 C32 C31 C30 3.2(7) . . . . ?
C33 C32 C31 C36 -176.1(5) . . . . ?
C3 C8 C7 C6 -179.6(7) . . . . ?
C3 C8 C9 C10 178.0(7) . . . . ?
C26 C27 C28 N4 0.4(8) . . . . ?
C26 C21 C22 C23 -179.7(5) . . . . ?
C26 C21 C20 C19 -179.7(5) . . . . ?
C32 C31 C30 C29 -2.6(8) . . . . ?
C32 C31 C36 C37 -29.5(7) . . . . ?
C32 C31 C36 C35 151.1(5) . . . . ?
C38 C37 C36 C31 -179.4(5) . . . . ?
C38 C37 C36 C35 0.0(8) . . . . ?
C38 N6 C39 C40 33.9(8) . . . . ?
C38 N6 C34 C35 -0.4(9) . . . . ?
C24 N4 C28 C27 -2.1(8) . . . . ?
C29 N5 C33 C32 -2.7(7) . . . . ?
C47 N7 C43 C44 -2.2(8) . . . . ?
C31 C36 C35 C34 178.9(5) . . . . ?
C45 C50 C51 C52 -175.4(5) . . . . ?
C45 C44 C43 N7 2.6(9) . . . . ?
O14 Mo3 O6 Mo1 178.7(2) . . . . ?
C49 C50 C51 C52 3.5(8) . . . . ?
C30 C31 C36 C37 151.3(5) . . . . ?
C30 C31 C36 C35 -28.1(8) . . . . ?
C48 N8 C52 C51 -3.3(9) . . . . ?
C48 N8 C53 C54 156.3(5) . . . . ?
C48 C49 C50 C45 174.7(5) . . . . ?
C48 C49 C50 C51 -4.2(8) . . . . ?
C52 N8 C48 C49 2.6(8) . . . . ?
C52 N8 C53 C54 -25.5(8) . . . . ?
C19 N3 C18 C15 -156.7(6) . . . . ?
C19 N3 C23 C22 0.7(9) . . . . ?
C50 C45 C46 C47 176.2(5) . . . . ?
C50 C45 C44 C43 -177.4(5) . . . . ?
C50 C49 C48 N8 1.2(8) . . . . ?
C21 C26 C25 C24 179.1(4) . . . . ?
C21 C22 C23 N3 -1.2(9) . . . . ?
C22 C21 C20 C19 -0.4(9) . . . . ?
C46 C45 C50 C49 -135.5(6) . . . . ?
C46 C45 C50 C51 43.4(8) . . . . ?
C46 C45 C44 C43 -1.6(8) . . . . ?
C28 N4 C24 C25 2.8(8) . . . . ?
C28 C27 C26 C21 -178.4(5) . . . . ?
C28 C27 C26 C25 0.5(8) . . . . ?
C36 C37 C38 N6 0.3(8) . . . . ?
C36 C31 C30 C29 176.6(5) . . . . ?
C36 C35 C34 N6 0.7(10) . . . . ?
C44 C45 C50 C49 40.2(8) . . . . ?
C44 C45 C50 C51 -141.0(6) . . . . ?
C44 C45 C46 C47 0.3(8) . . . . ?
C12 C17 C16 C15 0.1(10) . . . . ?
C5 N1 C1 C2 0.8(9) . . . . ?
C18 N3 C19 C20 -176.6(6) . . . . ?
C18 N3 C23 C22 177.2(6) . . . . ?
C18 C15 C14 C13 -179.9(6) . . . . ?
C18 C15 C16 C17 179.8(6) . . . . ?
C15 C14 C13 C12 0.1(10) . . . . ?
N2 C6 C7 C8 1.3(12) . . . . ?
C8 C3 C2 C1 176.4(6) . . . . ?
C8 C3 C4 C5 -177.4(6) . . . . ?
C8 C9 C10 N2 2.2(12) . . . . ?
C1 N1 C5 C4 -1.8(9) . . . . ?
C43 N7 C47 C46 0.9(8) . . . . ?
C2 C3 C8 C7 -11.1(10) . . . . ?
C2 C3 C8 C9 168.9(7) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C25 C26 C21 C22 163.7(5) . . . . ?
C25 C26 C21 C20 -17.0(7) . . . . ?
C17 C12 C13 C14 -0.3(10) . . . . ?
C17 C12 C11 N2 103.0(7) . . . . ?
O37 Mo11 O36 Mo12 -177.2(3) . . . . ?
C4 C3 C8 C7 168.6(7) . . . . ?
C4 C3 C8 C9 -11.5(10) . . . . ?
C4 C3 C2 C1 -3.3(10) . . . . ?
C56 C54 C53 N8 127.5(6) . . . . ?
C56 C54 C55 C56 0.2(10) . . . 2_466 ?
C23 N3 C19 C20 -0.1(9) . . . . ?
C23 N3 C18 C15 26.8(8) . . . . ?
C39 N6 C38 C37 175.5(6) . . . . ?
C39 N6 C34 C35 -176.2(6) . . . . ?
C40 C41 C42 C40 0.4(10) . . . 2_655 ?
C42 C41 C40 C39 -178.5(6) . . . . ?
C42 C41 C40 C42 -0.4(10) . . . 2_655 ?
C53 N8 C48 C49 -179.1(5) . . . . ?
C53 N8 C52 C51 178.5(6) . . . . ?
C53 C54 C56 C55 174.9(5) . . . 2_466 ?
C53 C54 C55 C56 -174.7(5) . . . 2_466 ?
C20 C21 C22 C23 0.9(8) . . . . ?
C6 N2 C11 C12 100.3(8) . . . . ?
C6 N2 C10 C9 -0.4(12) . . . . ?
C55 C54 C56 C55 -0.2(10) . . . 2_466 ?
C55 C54 C53 N8 -57.6(8) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C13 C12 C17 C16 0.2(10) . . . . ?
C13 C12 C11 N2 -76.5(8) . . . . ?
C34 N6 C38 C37 -0.1(9) . . . . ?
C34 N6 C39 C40 -150.4(6) . . . . ?
C7 C8 C9 C10 -2.1(11) . . . . ?
C16 C15 C14 C13 0.2(9) . . . . ?
C11 C12 C17 C16 -179.3(6) . . . . ?
C11 C12 C13 C14 179.2(6) . . . . ?
C11 N2 C6 C7 -175.7(7) . . . . ?
C11 N2 C10 C9 174.2(7) . . . . ?
C9 C8 C7 C6 0.4(11) . . . . ?
C10 N2 C6 C7 -1.3(12) . . . . ?
C10 N2 C11 C12 -74.3(8) . . . . ?
Mo2A O36 Mo1A O35 -16.2(4) . . . . ?
Mo2A O36 Mo1A O34 -89.5(4) . . . 2_456 ?
Mo2A O36 Mo1A O32 -51.4(13) . . . . ?
Mo2A O36 Mo1A O33 -176.6(4) . . . . ?
Mo2A O36 Mo1A O29 79.7(7) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 285 99 ' '
2 0.113 0.499 0.479 24 9 ' '
3 0.500 0.500 0.000 630 159 ' '
4 0.222 0.857 0.685 9 1 ' '
5 0.289 0.914 0.781 9 2 ' '
6 0.714 0.088 0.224 10 3 ' '
7 0.780 0.146 0.319 8 1 ' '
8 0.876 0.501 0.523 22 9 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_2_sq                
;
PROBLEM:  D-H Bond Without Acceptor  O11W     --H11A O11W     --H11B  .     Please Check 
RESPONSE: TPossibly a potential hydrogen bond to the unmodelled solvent, 
but more likely no hydrogen bond possible for this coordinated methanol molecule.
;
