# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2295785'
loop_
_audit_author_name
_audit_author_address
POMCP
;xuchang university
China
;
_audit_update_record             
;
2023-12-09 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Ag6 Mo12 N20 O40 Si'
_chemical_formula_weight         3051.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.5645(17)
_cell_length_b                   23.139(4)
_cell_length_c                   12.261(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.419(3)
_cell_angle_gamma                90
_cell_volume                     2937.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2840
_cell_measurement_theta_min      2.155
_cell_measurement_theta_max      27.591

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.449
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.551
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1748
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            17197
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6661
_reflns_number_gt                4786
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+20.8976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6661
_refine_ls_number_parameters     602
_refine_ls_number_restraints     679
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.69058(7) 1.55130(3) 0.01358(6) 0.01953(17) Uani 1 1 d . . . . .
Mo2 Mo 0.96137(8) 1.59225(3) 0.22144(6) 0.02407(18) Uani 1 1 d . . . . .
Mo1 Mo 0.72760(7) 1.44377(4) -0.17988(6) 0.02596(19) Uani 1 1 d . . . . .
Mo4 Mo 0.92420(8) 1.64668(3) -0.05275(7) 0.0290(2) Uani 1 1 d . . . . .
Mo5 Mo 0.78412(7) 1.41027(4) 0.10578(6) 0.0299(2) Uani 1 1 d . . . . .
Mo6 Mo 1.08087(8) 1.44924(4) 0.27767(6) 0.0357(2) Uani 1 1 d . . . . .
Si1 Si 1.000000 1.500000 0.000000 0.0163(7) Uani 1 2 d S . P . .
Ag2 Ag 0.87872(6) 1.74760(3) 0.70390(6) 0.02837(17) Uani 1 1 d . . . . .
Ag1 Ag 0.87105(6) 1.67831(3) 0.48362(6) 0.03141(18) Uani 1 1 d . . . . .
Ag3 Ag 1.2683(3) 1.7886(2) 0.8810(4) 0.0372(6) Uani 0.8 1 d . . P A 1
Ag3A Ag 1.2432(13) 1.7844(9) 0.8827(16) 0.041(3) Uani 0.2 1 d . U P A 2
C12 C 0.6106(9) 1.7099(5) 0.7365(8) 0.036(2) Uani 1 1 d . . . . .
H12A H 0.660821 1.682615 0.781341 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5947(9) 1.7898(5) 0.6250(10) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.633333 1.819111 0.591192 0.058 Uiso 1 1 calc R U . . .
C10 C 1.2605(7) 1.7393(4) 0.6390(6) 0.0175(17) Uani 1 1 d . . . . .
C9 C 0.4028(8) 1.7462(4) 0.6578(6) 0.0213(18) Uani 1 1 d . . . . .
C8 C 0.4974(9) 1.6199(4) 0.4982(7) 0.0275(19) Uani 1 1 d . . . . .
C7 C 0.4804(9) 1.7062(5) 0.7228(8) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.443217 1.676741 0.757321 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4099(8) 1.5807(4) 0.5421(8) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.2784(10) 1.5792(5) 0.5012(9) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.241570 1.602722 0.441773 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4617(9) 1.7879(5) 0.6082(10) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.412493 1.815240 0.562882 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2022(11) 1.5426(5) 0.5493(11) 0.054(3) Uani 1 1 d . . . . .
H3A H 0.113593 1.541574 0.522094 0.064 Uiso 1 1 calc R U . . .
C2 C 0.4588(11) 1.5437(5) 0.6298(10) 0.061(4) Uani 1 1 d . . . . .
H2A H 0.546789 1.543332 0.660100 0.073 Uiso 1 1 calc R U . . .
C1 C 0.3768(13) 1.5077(5) 0.6713(11) 0.065(4) Uani 1 1 d . . . . .
H1A H 0.410227 1.481945 0.727866 0.078 Uiso 1 1 calc R U . . .
N10 N 0.6706(6) 1.7511(3) 0.6883(6) 0.0262(16) Uani 1 1 d . . . . .
N9 N 1.0694(6) 1.7122(3) 0.5686(6) 0.0228(15) Uani 1 1 d . . . . .
N8 N 1.0707(6) 1.7328(3) 0.6695(5) 0.0180(14) Uani 1 1 d . . . . .
N7 N 0.5708(7) 1.6911(4) 0.4196(6) 0.0335(19) Uani 1 1 d . . . . .
N6 N 0.6246(7) 1.6122(3) 0.5179(6) 0.0313(18) Uani 1 1 d . . . . .
N5 N 0.6669(7) 1.6571(3) 0.4662(7) 0.0322(18) Uani 1 1 d . . . . .
N4 N 1.1898(6) 1.7499(3) 0.7156(5) 0.0202(15) Uani 1 1 d . . . . .
N3 N 1.1894(7) 1.7167(3) 0.5475(6) 0.0241(16) Uani 1 1 d . . . . .
N2 N 0.2529(11) 1.5091(4) 0.6329(10) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.4610(7) 1.6671(3) 0.4389(6) 0.0255(16) Uani 1 1 d . . . . .
O22 O 0.5970(7) 1.4225(3) -0.2663(6) 0.048(2) Uani 1 1 d . . . . .
O21 O 0.8769(6) 1.7137(3) -0.0866(6) 0.0378(16) Uani 1 1 d . . . . .
O20 O 0.9509(7) 1.6409(3) 0.3207(6) 0.049(2) Uani 1 1 d . . . . .
O17 O 0.5508(7) 1.5748(4) 0.0332(6) 0.058(2) Uani 1 1 d . . . . .
O10S O 1.0991(6) 1.4289(3) 0.4088(5) 0.0286(14) Uani 1 1 d . . . . .
O9S O 0.6841(8) 1.3649(3) 0.1455(6) 0.051(2) Uani 1 1 d . . . . .
O1S O 0.9169(10) 1.5505(4) 0.0334(8) 0.015(2) Uani 0.5 1 d . . P B -1
O2S O 0.9860(10) 1.4416(5) 0.0840(8) 0.015(2) Uani 0.5 1 d . . P B -1
O3S O 1.1477(9) 1.5134(4) 0.0123(8) 0.013(2) Uani 0.5 1 d . . P B -1
O4S O 0.9388(10) 1.4775(4) -0.1287(8) 0.013(2) Uani 0.5 1 d . . P B -1
O1 O 0.8909(11) 1.4099(5) 0.2516(10) 0.024(2) Uani 0.5 1 d . . P B 1
O2 O 1.0973(11) 1.6624(5) -0.0866(9) 0.017(2) Uani 0.5 1 d . . P B 1
O3 O 1.0027(12) 1.5329(6) 0.3262(10) 0.021(3) Uani 0.5 1 d . . P B 1
O4 O 1.1198(11) 1.3716(6) 0.2272(9) 0.020(3) Uani 0.5 1 d . . P B 1
O5 O 1.2393(13) 1.4993(6) 0.2993(10) 0.019(3) Uani 0.5 1 d . . P B 1
O6 O 0.8368(11) 1.3918(5) -0.2528(10) 0.017(2) Uani 0.5 1 d . . P B 1
O8 O 0.6682(11) 1.4779(6) 0.0972(12) 0.018(3) Uani 0.5 1 d . U P B 1
O9 O 0.6207(13) 1.5091(8) -0.1190(14) 0.021(3) Uani 0.5 1 d . . P B 1
O10 O 0.7728(15) 1.5846(7) 0.1705(13) 0.021(3) Uani 0.5 1 d . . P B 1
O11 O 0.9395(16) 1.6576(6) 0.1073(12) 0.020(3) Uani 0.5 1 d . . P B 1
O12 O 0.6979(12) 1.4004(9) -0.0585(13) 0.022(3) Uani 0.5 1 d . . P B 1
O13 O 0.7322(14) 1.6230(6) -0.0418(12) 0.019(3) Uani 0.5 1 d . . P B 1
O1A O 0.9044(11) 1.4415(6) 0.2141(9) 0.022(2) Uani 0.5 1 d . . P B 2
O2A O 1.0784(10) 1.6301(5) -0.0550(9) 0.018(2) Uani 0.5 1 d . . P B 2
O3A O 0.9752(11) 1.5175(5) 0.2717(10) 0.018(2) Uani 0.5 1 d . U P B 2
O4A O 1.1288(11) 1.4011(6) 0.1896(10) 0.020(3) Uani 0.5 1 d . . P B 2
O5A O 1.2044(13) 1.4845(6) 0.2466(11) 0.021(3) Uani 0.5 1 d . . P B 2
O6A O 0.8702(12) 1.4100(5) -0.2004(10) 0.021(3) Uani 0.5 1 d . . P B 2
O8A O 0.7278(12) 1.4785(6) 0.0986(11) 0.020(3) Uani 0.5 1 d . . P B 2
O9A O 0.6782(12) 1.5096(7) -0.1094(14) 0.017(3) Uani 0.5 1 d . . P B 2
O10A O 0.8124(15) 1.5687(7) 0.1550(13) 0.023(3) Uani 0.5 1 d . . P B 2
O11A O 0.9754(16) 1.6398(6) 0.0888(12) 0.021(3) Uani 0.5 1 d . . P B 2
O12A O 0.7531(12) 1.4026(8) -0.0570(12) 0.016(3) Uani 0.5 1 d . . P B 2
O13A O 0.7733(14) 1.6047(6) -0.0533(13) 0.022(3) Uani 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O17 1.635(6) . ?
Mo3 O9A 1.772(16) . ?
Mo3 O13A 1.803(15) . ?
Mo3 O13 1.877(14) . ?
Mo3 O9 1.915(16) . ?
Mo3 O8A 1.979(14) . ?
Mo3 O10A 1.986(16) . ?
Mo3 O8 2.022(14) . ?
Mo3 O10 2.095(15) . ?
Mo3 O1S 2.355(10) . ?
Mo2 O20 1.678(6) . ?
Mo2 O10A 1.711(17) . ?
Mo2 O3A 1.832(12) . ?
Mo2 O6A 1.848(12) 3_785 ?
Mo2 O3 1.872(12) . ?
Mo2 O10 1.974(16) . ?
Mo2 O11A 1.993(15) . ?
Mo2 O11 2.042(15) . ?
Mo2 O6 2.122(12) 3_785 ?
Mo2 O1S 2.458(10) . ?
Mo1 O22 1.640(6) . ?
Mo1 O12A 1.758(16) . ?
Mo1 O6A 1.759(12) . ?
Mo1 O9A 1.876(16) . ?
Mo1 O12 1.872(17) . ?
Mo1 O6 1.996(12) . ?
Mo1 O5A 2.043(13) 3_785 ?
Mo1 O5 2.050(12) 3_785 ?
Mo1 O9 2.110(16) . ?
Mo1 O4S 2.330(10) . ?
Mo4 O21 1.657(6) . ?
Mo4 O2A 1.679(11) . ?
Mo4 O11A 1.720(15) . ?
Mo4 O13A 1.865(15) . ?
Mo4 O11 1.953(14) . ?
Mo4 O2 1.987(11) . ?
Mo4 O4A 1.995(12) 3_785 ?
Mo4 O13 2.131(14) . ?
Mo4 O4 2.140(11) 3_785 ?
Mo4 O1S 2.472(10) . ?
Mo5 O9S 1.632(7) . ?
Mo5 O8A 1.684(15) . ?
Mo5 O1A 1.799(12) . ?
Mo5 O1 1.916(12) . ?
Mo5 O2A 1.931(11) 3_785 ?
Mo5 O12A 1.965(15) . ?
Mo5 O8 1.977(14) . ?
Mo5 O12 2.052(16) . ?
Mo5 O2 2.137(12) 3_785 ?
Mo5 O2S 2.317(10) . ?
Mo6 O10S 1.649(5) . ?
Mo6 O5A 1.646(13) . ?
Mo6 O4A 1.697(12) . ?
Mo6 O1A 1.881(12) . ?
Mo6 O3A 1.928(12) . ?
Mo6 O4 1.969(12) . ?
Mo6 O5 2.010(14) . ?
Mo6 O1 2.168(12) . ?
Mo6 O3 2.231(12) . ?
Mo6 O2S 2.394(10) . ?
Si1 O1S 1.563(10) . ?
Si1 O3S 1.568(10) . ?
Si1 O4S 1.666(10) . ?
Si1 O2S 1.723(10) . ?
Ag2 N10 2.171(7) . ?
Ag2 N8 2.178(6) . ?
Ag2 Ag1 3.1282(11) . ?
Ag1 N5 2.181(7) . ?
Ag1 N9 2.286(7) . ?
Ag1 O20 2.473(6) . ?
Ag3 N4 2.221(8) . ?
Ag3 N1 2.265(8) 4_696 ?
Ag3 N3 2.356(8) 4_596 ?
Ag3A N4 2.17(2) . ?
Ag3A N3 2.20(2) 4_596 ?
Ag3A N1 2.530(16) 4_696 ?
C12 N10 1.344(11) . ?
C12 C7 1.355(12) . ?
C11 N10 1.342(12) . ?
C11 C4 1.380(13) . ?
C10 N3 1.327(10) . ?
C10 N4 1.334(9) . ?
C10 C9 1.484(11) 1_655 ?
C9 C4 1.356(13) . ?
C9 C7 1.380(12) . ?
C8 N1 1.325(11) . ?
C8 N6 1.330(11) . ?
C8 C6 1.472(12) . ?
C6 C5 1.381(13) . ?
C6 C2 1.392(14) . ?
C5 C3 1.380(15) . ?
C3 N2 1.310(16) . ?
C2 C1 1.369(15) . ?
C1 N2 1.302(16) . ?
N9 N8 1.324(9) . ?
N9 N3 1.347(9) . ?
N8 N4 1.333(9) . ?
N7 N5 1.321(10) . ?
N7 N1 1.349(10) . ?
N6 N5 1.339(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Mo3 O9A 112.9(5) . . ?
O17 Mo3 O13A 111.8(5) . . ?
O9A Mo3 O13A 87.0(7) . . ?
O17 Mo3 O13 92.4(5) . . ?
O17 Mo3 O9 95.0(5) . . ?
O13 Mo3 O9 102.8(7) . . ?
O17 Mo3 O8A 107.3(5) . . ?
O9A Mo3 O8A 87.6(7) . . ?
O13A Mo3 O8A 139.4(6) . . ?
O17 Mo3 O10A 104.6(5) . . ?
O9A Mo3 O10A 141.2(6) . . ?
O13A Mo3 O10A 88.3(7) . . ?
O8A Mo3 O10A 71.6(6) . . ?
O17 Mo3 O8 90.3(5) . . ?
O13 Mo3 O8 170.0(6) . . ?
O9 Mo3 O8 86.5(7) . . ?
O17 Mo3 O10 88.0(5) . . ?
O13 Mo3 O10 85.6(6) . . ?
O9 Mo3 O10 170.9(7) . . ?
O8 Mo3 O10 85.0(6) . . ?
O17 Mo3 O1S 156.2(4) . . ?
O13 Mo3 O1S 74.8(5) . . ?
O9 Mo3 O1S 107.2(5) . . ?
O8 Mo3 O1S 99.2(4) . . ?
O10 Mo3 O1S 71.4(5) . . ?
O20 Mo2 O10A 111.9(5) . . ?
O20 Mo2 O3A 113.7(5) . . ?
O10A Mo2 O3A 82.2(7) . . ?
O20 Mo2 O6A 108.9(5) . 3_785 ?
O10A Mo2 O6A 138.1(6) . 3_785 ?
O3A Mo2 O6A 90.3(5) . 3_785 ?
O20 Mo2 O3 92.0(5) . . ?
O20 Mo2 O10 94.7(5) . . ?
O3 Mo2 O10 103.6(6) . . ?
O20 Mo2 O11A 104.3(5) . . ?
O10A Mo2 O11A 89.9(7) . . ?
O3A Mo2 O11A 141.4(5) . . ?
O6A Mo2 O11A 70.9(6) 3_785 . ?
O20 Mo2 O11 89.1(5) . . ?
O3 Mo2 O11 173.1(6) . . ?
O10 Mo2 O11 83.0(7) . . ?
O20 Mo2 O6 87.7(4) . 3_785 ?
O3 Mo2 O6 85.0(5) . 3_785 ?
O10 Mo2 O6 170.9(6) . 3_785 ?
O11 Mo2 O6 88.2(6) . 3_785 ?
O20 Mo2 O1S 156.4(4) . . ?
O3 Mo2 O1S 109.3(5) . . ?
O10 Mo2 O1S 71.0(5) . . ?
O11 Mo2 O1S 70.9(5) . . ?
O6 Mo2 O1S 103.7(4) 3_785 . ?
O22 Mo1 O12A 111.0(6) . . ?
O22 Mo1 O6A 114.1(5) . . ?
O12A Mo1 O6A 83.8(6) . . ?
O22 Mo1 O9A 105.4(5) . . ?
O12A Mo1 O9A 93.1(8) . . ?
O6A Mo1 O9A 138.7(6) . . ?
O22 Mo1 O12 95.8(5) . . ?
O22 Mo1 O6 91.0(4) . . ?
O12 Mo1 O6 103.6(6) . . ?
O22 Mo1 O5A 107.6(5) . 3_785 ?
O12 Mo1 O5A 151.8(7) . 3_785 ?
O6 Mo1 O5A 91.7(5) . 3_785 ?
O22 Mo1 O5 88.4(5) . 3_785 ?
O12 Mo1 O5 172.4(7) . 3_785 ?
O6 Mo1 O5 82.6(5) . 3_785 ?
O22 Mo1 O9 90.2(5) . . ?
O12 Mo1 O9 85.3(7) . . ?
O6 Mo1 O9 170.9(6) . . ?
O5 Mo1 O9 88.3(6) 3_785 . ?
O22 Mo1 O4S 155.9(4) . . ?
O12 Mo1 O4S 105.5(5) . . ?
O6 Mo1 O4S 73.4(4) . . ?
O5 Mo1 O4S 71.8(5) 3_785 . ?
O9 Mo1 O4S 102.5(5) . . ?
O21 Mo4 O2A 117.1(5) . . ?
O21 Mo4 O11A 111.0(5) . . ?
O2A Mo4 O11A 83.3(6) . . ?
O21 Mo4 O13A 105.7(5) . . ?
O2A Mo4 O13A 135.4(6) . . ?
O11A Mo4 O13A 93.1(7) . . ?
O21 Mo4 O11 95.3(5) . . ?
O21 Mo4 O2 91.2(4) . . ?
O11 Mo4 O2 106.8(6) . . ?
O21 Mo4 O4A 106.7(4) . 3_785 ?
O11 Mo4 O4A 150.5(6) . 3_785 ?
O2 Mo4 O4A 92.4(5) . 3_785 ?
O21 Mo4 O13 90.8(4) . . ?
O11 Mo4 O13 82.0(6) . . ?
O2 Mo4 O13 170.7(5) . . ?
O21 Mo4 O4 86.5(4) . 3_785 ?
O11 Mo4 O4 171.3(6) . 3_785 ?
O2 Mo4 O4 81.6(5) . 3_785 ?
O13 Mo4 O4 89.5(5) . 3_785 ?
O21 Mo4 O1S 156.5(3) . . ?
O11 Mo4 O1S 72.0(5) . . ?
O2 Mo4 O1S 111.2(4) . . ?
O13 Mo4 O1S 68.3(4) . . ?
O4 Mo4 O1S 103.3(4) 3_785 . ?
O9S Mo5 O8A 112.1(5) . . ?
O9S Mo5 O1A 116.3(5) . . ?
O8A Mo5 O1A 81.5(6) . . ?
O9S Mo5 O1 90.9(5) . . ?
O9S Mo5 O2A 111.0(4) . 3_785 ?
O1 Mo5 O2A 87.6(5) . 3_785 ?
O9S Mo5 O12A 104.9(5) . . ?
O8A Mo5 O12A 92.6(7) . . ?
O1A Mo5 O12A 137.5(5) . . ?
O2A Mo5 O12A 67.3(5) 3_785 . ?
O9S Mo5 O8 95.4(4) . . ?
O1 Mo5 O8 107.3(5) . . ?
O9S Mo5 O12 91.9(5) . . ?
O1 Mo5 O12 168.6(6) . . ?
O8 Mo5 O12 83.5(6) . . ?
O9S Mo5 O2 87.4(4) . 3_785 ?
O1 Mo5 O2 81.4(5) . 3_785 ?
O8 Mo5 O2 170.8(5) . 3_785 ?
O12 Mo5 O2 87.7(6) . 3_785 ?
O9S Mo5 O2S 154.3(4) . . ?
O1 Mo5 O2S 73.9(4) . . ?
O8 Mo5 O2S 108.7(4) . . ?
O12 Mo5 O2S 99.3(4) . . ?
O2 Mo5 O2S 70.1(4) 3_785 . ?
O10S Mo6 O5A 115.0(5) . . ?
O10S Mo6 O4A 116.2(5) . . ?
O5A Mo6 O4A 80.1(6) . . ?
O10S Mo6 O1A 106.9(4) . . ?
O5A Mo6 O1A 135.8(6) . . ?
O4A Mo6 O1A 94.0(5) . . ?
O10S Mo6 O3A 103.0(4) . . ?
O5A Mo6 O3A 93.7(6) . . ?
O4A Mo6 O3A 139.2(6) . . ?
O1A Mo6 O3A 62.8(5) . . ?
O10S Mo6 O4 93.1(4) . . ?
O10S Mo6 O5 95.9(4) . . ?
O4 Mo6 O5 110.3(5) . . ?
O10S Mo6 O1 87.1(4) . . ?
O4 Mo6 O1 79.4(5) . . ?
O5 Mo6 O1 169.6(5) . . ?
O10S Mo6 O3 88.0(4) . . ?
O4 Mo6 O3 170.5(5) . . ?
O5 Mo6 O3 78.9(5) . . ?
O1 Mo6 O3 91.3(5) . . ?
O10S Mo6 O2S 153.0(3) . . ?
O4 Mo6 O2S 72.2(4) . . ?
O5 Mo6 O2S 110.3(4) . . ?
O1 Mo6 O2S 68.2(4) . . ?
O3 Mo6 O2S 103.0(4) . . ?
O1S Si1 O3S 115.3(5) . . ?
O1S Si1 O4S 110.4(5) . . ?
O3S Si1 O4S 110.2(5) . . ?
O1S Si1 O2S 108.1(5) . . ?
O3S Si1 O2S 107.4(5) . . ?
O4S Si1 O2S 105.0(5) . . ?
N10 Ag2 N8 162.6(3) . . ?
N10 Ag2 Ag1 95.2(2) . . ?
N8 Ag2 Ag1 67.57(18) . . ?
N5 Ag1 N9 157.1(3) . . ?
N5 Ag1 O20 109.3(3) . . ?
N9 Ag1 O20 93.4(2) . . ?
N5 Ag1 Ag2 93.2(2) . . ?
N9 Ag1 Ag2 64.29(16) . . ?
O20 Ag1 Ag2 157.21(16) . . ?
N4 Ag3 N1 128.2(3) . 4_696 ?
N4 Ag3 N3 129.6(3) . 4_596 ?
N1 Ag3 N3 101.7(3) 4_696 4_596 ?
N4 Ag3A N3 142.7(8) . 4_596 ?
N4 Ag3A N1 118.3(7) . 4_696 ?
N3 Ag3A N1 98.1(7) 4_596 4_696 ?
N10 C12 C7 123.0(9) . . ?
N10 C11 C4 122.6(9) . . ?
N3 C10 N4 111.4(7) . . ?
N3 C10 C9 124.1(7) . 1_655 ?
N4 C10 C9 124.2(7) . 1_655 ?
C4 C9 C7 117.6(8) . . ?
C4 C9 C10 123.2(8) . 1_455 ?
C7 C9 C10 119.0(8) . 1_455 ?
N1 C8 N6 112.5(8) . . ?
N1 C8 C6 125.0(8) . . ?
N6 C8 C6 122.4(8) . . ?
C12 C7 C9 120.2(9) . . ?
C5 C6 C2 117.3(9) . . ?
C5 C6 C8 122.8(9) . . ?
C2 C6 C8 119.9(9) . . ?
C6 C5 C3 119.3(11) . . ?
C9 C4 C11 120.0(9) . . ?
N2 C3 C5 121.0(12) . . ?
C1 C2 C6 119.7(11) . . ?
N2 C1 C2 121.0(12) . . ?
C12 N10 C11 116.7(8) . . ?
C12 N10 Ag2 119.5(6) . . ?
C11 N10 Ag2 123.6(6) . . ?
N8 N9 N3 108.4(6) . . ?
N8 N9 Ag1 112.8(5) . . ?
N3 N9 Ag1 138.7(5) . . ?
N9 N8 N4 109.7(6) . . ?
N9 N8 Ag2 113.6(5) . . ?
N4 N8 Ag2 135.1(5) . . ?
N5 N7 N1 107.0(7) . . ?
C8 N6 N5 103.3(7) . . ?
N7 N5 N6 111.5(7) . . ?
N7 N5 Ag1 124.7(6) . . ?
N6 N5 Ag1 122.9(6) . . ?
C10 N4 N8 105.1(6) . . ?
C10 N4 Ag3A 131.0(7) . . ?
N8 N4 Ag3A 123.9(6) . . ?
C10 N4 Ag3 123.8(5) . . ?
N8 N4 Ag3 131.1(5) . . ?
C10 N3 N9 105.4(6) . . ?
C10 N3 Ag3A 125.0(7) . 4_595 ?
N9 N3 Ag3A 126.8(6) . 4_595 ?
C10 N3 Ag3 121.0(5) . 4_595 ?
N9 N3 Ag3 132.1(5) . 4_595 ?
C1 N2 C3 121.6(10) . . ?
C8 N1 N7 105.6(7) . . ?
C8 N1 Ag3 133.6(6) . 4_495 ?
N7 N1 Ag3 120.6(6) . 4_495 ?
C8 N1 Ag3A 131.6(7) . 4_495 ?
N7 N1 Ag3A 122.5(7) . 4_495 ?
Ag3 N1 Ag3A 2.6(6) 4_495 4_495 ?
Mo2 O20 Ag1 154.5(4) . . ?
Si1 O1S Mo3 126.2(6) . . ?
Si1 O1S Mo2 121.8(6) . . ?
Mo3 O1S Mo2 95.4(3) . . ?
Si1 O1S Mo4 119.6(5) . . ?
Mo3 O1S Mo4 93.8(4) . . ?
Mo2 O1S Mo4 91.7(3) . . ?
Si1 O2S Mo5 120.3(5) . . ?
Si1 O2S Mo6 117.8(5) . . ?
Mo5 O2S Mo6 97.1(3) . . ?
Si1 O4S Mo1 122.1(5) . . ?
Mo5 O1 Mo6 119.5(6) . . ?
Mo4 O2 Mo5 117.6(6) . 3_785 ?
Mo2 O3 Mo6 120.1(6) . . ?
Mo6 O4 Mo4 118.5(6) . 3_785 ?
Mo6 O5 Mo1 122.1(7) . 3_785 ?
Mo1 O6 Mo2 117.6(6) . 3_785 ?
Mo5 O8 Mo3 124.0(6) . . ?
Mo3 O9 Mo1 121.5(7) . . ?
Mo2 O10 Mo3 122.2(7) . . ?
Mo4 O11 Mo2 124.6(7) . . ?
Mo1 O12 Mo5 127.5(9) . . ?
Mo3 O13 Mo4 123.0(7) . . ?
Mo5 O1A Mo6 147.3(7) . . ?
Mo4 O2A Mo5 155.5(7) . 3_785 ?
Mo2 O3A Mo6 142.5(6) . . ?
Mo6 O4A Mo4 146.1(7) . 3_785 ?
Mo6 O5A Mo1 148.5(8) . 3_785 ?
Mo1 O6A Mo2 155.2(8) . 3_785 ?
Mo5 O8A Mo3 149.0(8) . . ?
Mo3 O9A Mo1 148.6(10) . . ?
Mo2 O10A Mo3 148.9(10) . . ?
Mo4 O11A Mo2 144.6(10) . . ?
Mo1 O12A Mo5 142.0(11) . . ?
Mo3 O13A Mo4 147.8(9) . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.234

####################################################################### 
# 
# 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_220623HYJ2_0m
_database_code_depnum_ccdc_archive 'CCDC 2295786'
loop_
_audit_author_name
_audit_author_address
POMCP
;china
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48 H60 Cu6 Mo24 N40 O91 Si2'
_chemical_formula_moiety         ?
_chemical_formula_weight         5393.34
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_vrf_PLAT342_220623HYJ2_0m       
;PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: data quality not high enough to get high precision bond length
;
_vrf_PLAT420_220623HYJ2_0m       
;PROBLEM: D-H Bond Without Acceptor  O1W      --Hw11     .     Please Check 
RESPONSE: No Acceptor can be found surrouning, it is solven water
;
_space_group_name_Hall           'C -2yc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.670(3)
_cell_length_b                   13.9099(19)
_cell_length_c                   20.391(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.872(2)
_cell_angle_gamma                90
_cell_volume                     6353.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1925
_cell_measurement_theta_min      2.5025
_cell_measurement_theta_max      22.646
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.819
_exptl_crystal_F_000             5132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_T_max  0.0207
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            18915
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_theta_min         2.502
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             12390
_reflns_number_gt                7330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_max     0.694
_reflns_Friedel_fraction_full    0.791
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+163.2758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         12390
_refine_ls_number_parameters     921
_refine_ls_number_restraints     1446
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2257
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         2.260
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.53(7)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.36380(17) -1.2959(3) 1.39121(19) 0.0605(10) Uani 1 1 d . . . . .
Mo2 Mo 1.46195(16) -1.1676(3) 1.52040(17) 0.0535(9) Uani 1 1 d . U . . .
Mo3 Mo 1.42399(18) -1.4240(3) 1.27350(18) 0.0617(10) Uani 1 1 d . . . . .
Mo4 Mo 1.58497(15) -1.1690(3) 1.27310(17) 0.0523(9) Uani 1 1 d . . . . .
Mo5 Mo 1.5246(3) -1.55019(17) 1.3994(3) 0.0654(7) Uani 1 1 d . . . . .
Mo9 Mo 1.58256(17) -1.4169(3) 1.2714(2) 0.0678(12) Uani 1 1 d . . . . .
Mo8 Mo 1.46246(17) -1.4260(3) 1.5176(2) 0.0738(13) Uani 1 1 d . . . . .
Mo7 Mo 1.67555(16) -1.2944(3) 1.39312(19) 0.0620(11) Uani 1 1 d . . . . .
Mo11 Mo 1.4226(2) -1.1796(3) 1.2667(2) 0.0764(13) Uani 1 1 d . . . . .
Mo10 Mo 1.5153(3) -1.04254(17) 1.3974(2) 0.0884(14) Uani 1 1 d . . . . .
Mo6 Mo 1.61365(19) -1.4229(3) 1.52090(18) 0.0656(11) Uani 1 1 d . . . . .
Mo12 Mo 1.6108(2) -1.1585(4) 1.5164(2) 0.0857(15) Uani 1 1 d . . . . .
Cu3 Cu 1.2439(2) -0.5162(3) 1.0896(2) 0.0438(11) Uani 1 1 d . . . . .
Cu2 Cu 1.2750(3) -0.7522(4) 1.1447(3) 0.0388(6) Uani 1 1 d . . . . .
Cu1 Cu 1.3031(2) -0.9873(3) 1.2024(2) 0.0435(11) Uani 1 1 d . . . . .
Si1 Si 1.5210(6) -1.2959(4) 1.3944(6) 0.0405(14) Uani 1 1 d . . . . .
O39 O 1.6133(14) -1.478(3) 1.2163(15) 0.076(8) Uani 1 1 d . . . . .
O38 O 1.3950(11) -1.2059(17) 1.4543(12) 0.056(5) Uani 1 1 d . . . . .
O37 O 1.5919(11) -1.5365(19) 1.4696(12) 0.060(5) Uani 1 1 d . . . . .
O36 O 1.3873(10) -1.4922(19) 1.2147(11) 0.053(5) Uani 1 1 d . . . . .
O35 O 1.6554(10) -1.3830(15) 1.4528(11) 0.053(4) Uani 1 1 d . . . . .
O34 O 1.6655(13) -1.467(2) 1.5813(15) 0.082(7) Uani 1 1 d . . . . .
O33 O 1.4568(10) -1.5110(17) 1.3392(12) 0.056(5) Uani 1 1 d . . . . .
O32 O 1.6582(11) -1.1922(19) 1.3241(14) 0.064(6) Uani 1 1 d . . . . .
O31 O 1.4981(10) -1.4123(18) 1.2438(11) 0.057(5) Uani 1 1 d . . . . .
O30 O 1.6638(12) -1.1106(19) 1.5776(14) 0.055(6) Uani 1 1 d . . . . .
O28 O 1.5285(16) -1.6687(14) 1.3882(17) 0.071(6) Uani 1 1 d . . . . .
O27 O 1.7492(11) -1.288(2) 1.4035(16) 0.072(7) Uani 1 1 d . . . . .
O26 O 1.5733(9) -1.5019(16) 1.3391(11) 0.054(5) Uani 1 1 d . . . . .
O25 O 1.6605(10) -1.3835(18) 1.3198(12) 0.057(5) Uani 1 1 d . . . . .
O24 O 1.2921(13) -1.301(2) 1.4020(16) 0.076(7) Uani 1 1 d . . . . .
O23 O 1.5052(12) -0.9239(16) 1.3828(14) 0.077(7) Uani 1 1 d . . . . .
O22 O 1.3518(10) -1.2101(17) 1.3154(12) 0.062(5) Uani 1 1 d . . . . .
O21 O 1.5206(9) -1.2001(14) 1.4392(10) 0.050(4) Uani 1 1 d . . . . .
O20 O 1.3986(10) -1.3922(17) 1.4517(12) 0.055(5) Uani 1 1 d . . . . .
O19 O 1.6522(10) -1.1966(15) 1.4484(12) 0.059(4) Uani 1 1 d . . . . .
O18 O 1.5699(9) -1.2948(14) 1.3481(10) 0.047(4) Uani 1 1 d . . . . .
O17 O 1.4185(12) -1.122(2) 1.5737(14) 0.073(6) Uani 1 1 d . . . . .
O16 O 1.4460(11) -1.0957(17) 1.3364(12) 0.063(5) Uani 1 1 d . . . . .
O15 O 1.3998(10) -1.3069(16) 1.2232(11) 0.056(4) Uani 1 1 d . . . . .
O14 O 1.4519(9) -1.2987(14) 1.3457(11) 0.053(4) Uani 1 1 d . . . . .
O13 O 1.6088(10) -1.2904(16) 1.5453(11) 0.057(4) Uani 1 1 d . . . . .
O12 O 1.5397(10) -1.1442(19) 1.5593(11) 0.062(5) Uani 1 1 d . . . . .
O11 O 1.5637(11) -1.0836(17) 1.3356(11) 0.060(5) Uani 1 1 d . . . . .
O10 O 1.3559(10) -1.4006(17) 1.3227(11) 0.057(5) Uani 1 1 d . . . . .
O9 O 1.5247(9) -1.3900(14) 1.4434(10) 0.051(4) Uani 1 1 d . . . . .
O8 O 1.5398(10) -1.4462(17) 1.5597(12) 0.060(5) Uani 1 1 d . . . . .
O7 O 1.3813(12) -1.109(2) 1.2103(14) 0.058(6) Uani 1 1 d . . . . .
O6 O 1.4927(10) -1.1835(17) 1.2421(12) 0.059(5) Uani 1 1 d . . . . .
O5 O 1.5826(10) -1.0455(17) 1.4643(11) 0.058(5) Uani 1 1 d . . . . .
O4 O 1.4652(12) -1.0525(17) 1.4668(12) 0.064(5) Uani 1 1 d . . . . .
O3 O 1.4315(15) -1.484(2) 1.5778(16) 0.077(7) Uani 1 1 d . . . . .
O3S O 1.2494(11) -1.101(2) 1.1676(12) 0.062(6) Uani 1 1 d . . . . .
H3S1 H 1.234295 -1.107865 1.122875 0.075 Uiso 1 1 d R U . . .
H3S2 H 1.238455 -1.143429 1.198629 0.075 Uiso 1 1 d R U . . .
O2W O 1.2996(13) -0.407(2) 1.1141(11) 0.053(6) Uani 1 1 d D . . . .
H2W1 H 1.327(8) -0.41(2) 1.148(8) 0.080 Uiso 1 1 d D U . . .
H2W2 H 1.272(8) -0.37(2) 1.126(13) 0.080 Uiso 1 1 d D U . . .
OW4 O 1.2513(12) -0.298(3) 1.2269(19) 0.075(9) Uani 1 1 d D . . . .
H4W1 H 1.255(14) -0.29(3) 1.268(4) 0.112 Uiso 1 1 d D U . . .
H4W2 H 1.214(5) -0.29(3) 1.214(14) 0.112 Uiso 1 1 d D U . . .
OW3 O 1.2890(14) -1.206(3) 1.0614(19) 0.094(12) Uani 1 1 d D . . . .
H3W1 H 1.260656 -1.242756 1.068455 0.140 Uiso 1 1 d DR U . . .
H3W2 H 1.318483 -1.224261 1.089628 0.140 Uiso 1 1 d DR U . . .
OW2 O 1.2199(11) -0.8684(19) 1.2039(13) 0.054(5) Uani 1 1 d . . . . .
HW21 H 1.182224 -0.888821 1.178649 0.065 Uiso 1 1 calc R U . . .
HW22 H 1.214858 -0.847861 1.248135 0.065 Uiso 1 1 calc R U . . .
O1W O 1.3177(11) -0.6462(19) 1.0794(15) 0.059(6) Uani 1 1 d . . . . .
HW11 H 1.316263 -0.668641 1.034109 0.071 Uiso 1 1 calc R U . . .
HW12 H 1.358156 -0.628563 1.098166 0.071 Uiso 1 1 calc R U . . .
O1S O 1.638(2) -1.775(4) 1.391(4) 0.12(2) Uani 0.5 1 d D . P . .
H1S1 H 1.652578 -1.740614 1.424711 0.174 Uiso 1 1 d DR U . . .
H1S2 H 1.649789 -1.746035 1.358685 0.174 Uiso 1 1 d DR U . . .
O2 O 1.6036(12) -1.098(2) 1.2142(12) 0.069(7) Uani 1 1 d . . . . .
O1 O 1.4744(11) -1.5454(18) 1.4684(12) 0.066(5) Uani 1 1 d . . . . .
O40 O 1.4624(8) -1.2943(13) 1.5534(9) 0.043(3) Uani 1 1 d . U . . .
N7 N 1.1288(13) -0.611(2) 1.0593(13) 0.041(5) Uani 1 1 d . . . . .
N1_1 N 1.6317(7) -0.7799(18) 1.2135(13) 0.063(6) Uani 1 1 d G U . . .
C1_1 C 1.5954(10) -0.6989(14) 1.2098(14) 0.060(6) Uani 1 1 d G U . . .
H1_1 H 1.611505 -0.638374 1.204888 0.072 Uiso 1 1 calc R U . . .
C2_1 C 1.5350(10) -0.7085(14) 1.2136(14) 0.053(5) Uani 1 1 d G U . . .
H2_1 H 1.510667 -0.654401 1.211179 0.064 Uiso 1 1 calc R U . . .
C3_1 C 1.5109(7) -0.7991(18) 1.2210(13) 0.050(5) Uani 1 1 d G U . . .
C4_1 C 1.5472(10) -0.8800(14) 1.2247(14) 0.054(5) Uani 1 1 d G U . . .
H4_1 H 1.531101 -0.940568 1.229620 0.065 Uiso 1 1 calc R U . . .
C5_1 C 1.6076(10) -0.8704(14) 1.2209(14) 0.059(6) Uani 1 1 d G U . . .
H5_1 H 1.631939 -0.924543 1.223330 0.071 Uiso 1 1 calc R U . . .
C6_1 C 1.4451(17) -0.810(3) 1.216(2) 0.047(4) Uani 1 1 d . U . . .
N2_1 N 1.4026(14) -0.743(2) 1.1977(16) 0.047(5) Uani 1 1 d . U . . .
N3_1 N 1.3526(13) -0.792(2) 1.1963(15) 0.041(4) Uani 1 1 d . U . . .
N4_1 N 1.3624(13) -0.882(2) 1.2177(15) 0.043(4) Uani 1 1 d . U . . .
N5_1 N 1.4242(12) -0.901(2) 1.2266(14) 0.042(4) Uani 1 1 d . U . . .
N1_2 N 0.9180(7) -0.7229(17) 1.0828(13) 0.059(7) Uani 1 1 d G . . . .
C1_2 C 0.9548(9) -0.8031(13) 1.0930(12) 0.052(7) Uani 1 1 d G . . . .
H1_2 H 0.938798 -0.862734 1.100881 0.063 Uiso 1 1 calc R U . . .
C2_2 C 1.0156(8) -0.7941(13) 1.0913(11) 0.040(6) Uani 1 1 d G . . . .
H2_2 H 1.040308 -0.847747 1.098112 0.048 Uiso 1 1 calc R U . . .
C3_2 C 1.0396(7) -0.7049(16) 1.0795(11) 0.038(5) Uani 1 1 d G . . . .
C4_2 C 1.0027(10) -0.6247(13) 1.0693(15) 0.072(11) Uani 1 1 d G . . . .
H4_2 H 1.018781 -0.565053 1.061443 0.086 Uiso 1 1 calc R U . . .
C5_2 C 0.9419(9) -0.6337(14) 1.0710(15) 0.066(10) Uani 1 1 d G . . . .
H5_2 H 0.917271 -0.580039 1.064213 0.079 Uiso 1 1 calc R U . . .
C6_2 C 1.1009(16) -0.690(3) 1.0751(17) 0.040(6) Uani 1 1 d . . . . .
N2_2 N 1.1441(13) -0.756(2) 1.0995(13) 0.039(5) Uani 1 1 d . . . . .
N3_2 N 1.1944(13) -0.710(2) 1.0974(15) 0.043(5) Uani 1 1 d . . . . .
N4_2 N 1.1829(13) -0.620(2) 1.0765(13) 0.038(5) Uani 1 1 d . . . . .
N1_3 N 1.2500(8) -0.4982(14) 0.9944(7) 0.036(4) Uani 1 1 d G U . . .
C1_3 C 1.2082(8) -0.5349(14) 0.9435(9) 0.045(5) Uani 1 1 d G U . . .
H1_3 H 1.177041 -0.573058 0.953377 0.055 Uiso 1 1 calc R U . . .
C2_3 C 1.2129(8) -0.5144(15) 0.8778(8) 0.042(5) Uani 1 1 d G U . . .
H2_3 H 1.184966 -0.538939 0.843705 0.051 Uiso 1 1 calc R U . . .
C3_3 C 1.2595(9) -0.4574(14) 0.8630(6) 0.038(4) Uani 1 1 d G U . . .
C4_3 C 1.3013(8) -0.4207(14) 0.9139(9) 0.039(4) Uani 1 1 d G U . . .
H4_3 H 1.332387 -0.382545 0.904044 0.047 Uiso 1 1 calc R U . . .
C5_3 C 1.2965(8) -0.4412(15) 0.9796(8) 0.042(5) Uani 1 1 d G U . . .
H5_3 H 1.324462 -0.416662 1.013716 0.050 Uiso 1 1 calc R U . . .
C6_3 C 1.2589(14) -0.440(2) 0.7931(15) 0.037(4) Uani 1 1 d . U . . .
N2_3 N 1.2827(11) -0.352(2) 0.7717(13) 0.039(4) Uani 1 1 d . U . . .
N3_3 N 1.2723(12) -0.366(2) 0.7060(12) 0.037(4) Uani 1 1 d . U . . .
N4_3 N 1.2508(12) -0.445(2) 0.6891(12) 0.037(4) Uani 1 1 d . U . . .
N5_3 N 1.2450(12) -0.505(2) 0.7378(13) 0.039(4) Uani 1 1 d . U . . .
N1_4 N 1.2980(10) -0.9904(16) 0.8003(7) 0.052(5) Uani 1 1 d G U . . .
C1_4 C 1.2496(10) -0.9423(17) 0.8194(8) 0.057(6) Uani 1 1 d G U . . .
H1_4 H 1.220905 -0.914717 0.787415 0.068 Uiso 1 1 calc R U . . .
C2_4 C 1.2442(9) -0.9355(16) 0.8862(10) 0.050(5) Uani 1 1 d G U . . .
H2_4 H 1.211801 -0.903353 0.898926 0.060 Uiso 1 1 calc R U . . .
C3_4 C 1.2871(10) -0.9768(14) 0.9339(7) 0.048(5) Uani 1 1 d G U . . .
C4_4 C 1.3354(10) -1.0249(18) 0.9149(9) 0.052(5) Uani 1 1 d G U . . .
H4_4 H 1.364144 -1.052535 0.946827 0.062 Uiso 1 1 calc R U . . .
C5_4 C 1.3409(9) -1.0317(18) 0.8481(10) 0.059(6) Uani 1 1 d G U . . .
H5_4 H 1.373249 -1.063901 0.835316 0.071 Uiso 1 1 calc R U . . .
C6_4 C 1.2842(15) -0.947(3) 1.0048(16) 0.043(4) Uani 1 1 d . U . . .
N2_4 N 1.2756(11) -0.856(2) 1.0209(13) 0.040(4) Uani 1 1 d . U . . .
N3_4 N 1.2759(13) -0.857(2) 1.0859(14) 0.044(4) Uani 1 1 d . U . . .
N4_4 N 1.2934(13) -0.954(2) 1.1078(14) 0.046(4) Uani 1 1 d . U . . .
N5_4 N 1.3003(14) -1.000(2) 1.0498(15) 0.047(5) Uani 1 1 d . U . . .


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 O24 1.67(3) . ?
Mo1 O38 1.85(3) . ?
Mo1 O20 1.91(2) . ?
Mo1 O22 1.94(2) . ?
Mo1 O10 2.01(2) . ?
Mo1 O14 2.33(2) . ?
Mo2 O17 1.70(3) . ?
Mo2 O12 1.85(2) . ?
Mo2 O40 1.886(19) . ?
Mo2 O38 1.94(2) . ?
Mo2 O4 1.95(2) . ?
Mo2 O21 2.32(2) . ?
Mo3 O36 1.65(2) . ?
Mo3 O33 1.87(2) . ?
Mo3 O31 1.88(2) . ?
Mo3 O15 1.96(2) . ?
Mo3 O10 1.99(2) . ?
Mo3 O14 2.31(2) . ?
Mo4 O2 1.66(2) . ?
Mo4 O32 1.85(3) . ?
Mo4 O11 1.86(3) . ?
Mo4 O6 2.10(2) . ?
Mo4 O18 2.38(2) . ?
Mo5 O28 1.67(2) . ?
Mo5 O33 1.89(2) . ?
Mo5 O26 1.90(2) . ?
Mo5 O37 1.93(2) . ?
Mo5 O1 1.94(3) . ?
Mo5 O9 2.40(2) . ?
Mo9 O39 1.64(3) . ?
Mo9 O26 1.85(2) . ?
Mo9 O31 1.91(2) . ?
Mo9 O25 1.94(2) . ?
Mo9 O18 2.35(2) . ?
Mo8 O3 1.71(3) . ?
Mo8 O8 1.85(2) . ?
Mo8 O20 1.88(2) . ?
Mo8 O40 1.97(2) . ?
Mo8 O1 1.98(3) . ?
Mo8 O9 2.28(2) . ?
Mo7 O27 1.65(3) . ?
Mo7 O35 1.84(2) . ?
Mo7 O19 1.89(2) . ?
Mo7 O25 1.93(2) . ?
Mo7 O32 2.00(3) . ?
Mo7 O18 2.43(2) . ?
Mo11 O7 1.68(3) . ?
Mo11 O6 1.74(2) . ?
Mo11 O16 1.85(2) . ?
Mo11 O15 2.01(2) . ?
Mo11 O22 2.06(2) . ?
Mo11 O14 2.33(2) . ?
Mo10 O23 1.69(2) . ?
Mo10 O11 1.88(3) . ?
Mo10 O5 1.88(2) . ?
Mo10 O4 1.95(3) . ?
Mo10 O16 1.99(2) . ?
Mo10 O21 2.35(2) . ?
Mo6 O34 1.68(3) . ?
Mo6 O35 1.88(2) . ?
Mo6 O13 1.92(2) . ?
Mo6 O37 1.92(3) . ?
Mo6 O8 1.98(2) . ?
Mo6 O9 2.41(2) . ?
Mo12 O30 1.73(3) . ?
Mo12 O19 1.87(2) . ?
Mo12 O13 1.93(2) . ?
Mo12 O5 1.95(2) . ?
Mo12 O12 1.96(2) . ?
Mo12 O21 2.45(2) . ?
Cu3 N4_2 1.99(3) . ?
Cu3 N1_3 1.983(13) . ?
Cu3 O2W 1.99(3) . ?
Cu3 N4_3 2.08(2) 2_545 ?
Cu3 O1W 2.49(3) . ?
Cu2 N3_4 1.89(3) . ?
Cu2 N3_1 1.98(3) . ?
Cu2 N3_2 2.02(3) . ?
Cu2 N3_3 2.07(3) 2_545 ?
Cu2 O1W 2.30(3) . ?
Cu2 OW2 2.47(3) . ?
Cu1 N4_4 1.96(3) . ?
Cu1 O3S 2.05(3) . ?
Cu1 N4_1 1.98(3) . ?
Cu1 N1_4 2.042(14) 2_535 ?
Cu1 O7 2.44(3) . ?
Cu1 OW2 2.51(3) . ?
Si1 O18 1.56(2) . ?
Si1 O21 1.62(2) . ?
Si1 O9 1.64(2) . ?
Si1 O14 1.72(3) . ?
N7 N4_2 1.23(4) . ?
N7 C6_2 1.34(4) . ?
N1_1 C1_1 1.3900 . ?
N1_1 C5_1 1.3900 . ?
C1_1 C2_1 1.3900 . ?
C2_1 C3_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 C6_1 1.49(4) . ?
C4_1 C5_1 1.3900 . ?
C6_1 N2_1 1.35(5) . ?
C6_1 N5_1 1.38(5) . ?
N2_1 N3_1 1.32(4) . ?
N3_1 N4_1 1.33(4) . ?
N4_1 N5_1 1.41(4) . ?
N1_2 C1_2 1.3900 . ?
N1_2 C5_2 1.3900 . ?
C1_2 C2_2 1.3900 . ?
C2_2 C3_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C3_2 C6_2 1.42(4) . ?
C4_2 C5_2 1.3900 . ?
C6_2 N2_2 1.37(4) . ?
N2_2 N3_2 1.31(4) . ?
N3_2 N4_2 1.34(4) . ?
N1_3 C1_3 1.3900 . ?
N1_3 C5_3 1.3900 . ?
C1_3 C2_3 1.3900 . ?
C2_3 C3_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C3_3 C6_3 1.44(3) . ?
C4_3 C5_3 1.3900 . ?
C6_3 N2_3 1.44(4) . ?
C6_3 N5_3 1.44(4) . ?
N2_3 N3_3 1.34(3) . ?
N3_3 N4_3 1.22(4) . ?
N4_3 N5_3 1.32(4) . ?
N1_4 C1_4 1.3900 . ?
N1_4 C5_4 1.3900 . ?
C1_4 C2_4 1.3900 . ?
C2_4 C3_4 1.3900 . ?
C3_4 C4_4 1.3900 . ?
C3_4 C6_4 1.51(4) . ?
C4_4 C5_4 1.3900 . ?
C6_4 N5_4 1.19(4) . ?
C6_4 N2_4 1.33(4) . ?
N2_4 N3_4 1.32(4) . ?
N3_4 N4_4 1.46(4) . ?
N4_4 N5_4 1.38(4) . ?

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
O24 Mo1 O38 102.2(13) . . ?
O24 Mo1 O20 101.4(13) . . ?
O38 Mo1 O20 87.2(10) . . ?
O24 Mo1 O22 96.4(13) . . ?
O38 Mo1 O22 97.4(11) . . ?
O20 Mo1 O22 160.3(10) . . ?
O24 Mo1 O10 94.3(13) . . ?
O38 Mo1 O10 163.0(10) . . ?
O20 Mo1 O10 85.7(10) . . ?
O22 Mo1 O10 84.6(10) . . ?
O24 Mo1 O14 163.9(12) . . ?
O38 Mo1 O14 91.7(10) . . ?
O20 Mo1 O14 87.2(9) . . ?
O22 Mo1 O14 73.5(9) . . ?
O10 Mo1 O14 72.6(8) . . ?
O17 Mo2 O12 105.6(12) . . ?
O17 Mo2 O40 95.2(12) . . ?
O12 Mo2 O40 93.4(10) . . ?
O17 Mo2 O38 94.5(12) . . ?
O12 Mo2 O38 159.8(11) . . ?
O40 Mo2 O38 87.3(9) . . ?
O17 Mo2 O4 97.5(12) . . ?
O12 Mo2 O4 88.9(11) . . ?
O40 Mo2 O4 166.0(10) . . ?
O38 Mo2 O4 85.9(10) . . ?
O17 Mo2 O21 169.1(11) . . ?
O12 Mo2 O21 74.2(9) . . ?
O40 Mo2 O21 95.7(8) . . ?
O38 Mo2 O21 85.6(9) . . ?
O4 Mo2 O21 71.6(9) . . ?
O36 Mo3 O33 104.5(11) . . ?
O36 Mo3 O31 101.0(11) . . ?
O33 Mo3 O31 90.6(10) . . ?
O36 Mo3 O15 91.6(11) . . ?
O33 Mo3 O15 163.9(10) . . ?
O31 Mo3 O15 87.2(10) . . ?
O36 Mo3 O10 96.7(11) . . ?
O33 Mo3 O10 89.9(10) . . ?
O31 Mo3 O10 161.5(10) . . ?
O15 Mo3 O10 87.2(9) . . ?
O36 Mo3 O14 163.0(10) . . ?
O33 Mo3 O14 89.5(9) . . ?
O31 Mo3 O14 88.2(9) . . ?
O15 Mo3 O14 74.5(8) . . ?
O10 Mo3 O14 73.3(9) . . ?
O2 Mo4 O32 101.8(12) . . ?
O2 Mo4 O11 103.6(12) . . ?
O32 Mo4 O11 91.8(12) . . ?
O2 Mo4 O6 101.1(11) . . ?
O32 Mo4 O6 157.0(11) . . ?
O11 Mo4 O6 85.2(10) . . ?
O2 Mo4 O18 168.5(11) . . ?
O32 Mo4 O18 73.5(10) . . ?
O11 Mo4 O18 87.2(9) . . ?
O6 Mo4 O18 83.6(8) . . ?
O28 Mo5 O33 104.5(15) . . ?
O28 Mo5 O26 102.3(14) . . ?
O33 Mo5 O26 88.5(10) . . ?
O28 Mo5 O37 98.4(15) . . ?
O33 Mo5 O37 157.0(10) . . ?
O26 Mo5 O37 88.5(10) . . ?
O28 Mo5 O1 100.5(14) . . ?
O33 Mo5 O1 87.2(11) . . ?
O26 Mo5 O1 157.2(11) . . ?
O37 Mo5 O1 86.8(11) . . ?
O28 Mo5 O9 166.1(13) . . ?
O33 Mo5 O9 85.9(9) . . ?
O26 Mo5 O9 87.0(9) . . ?
O37 Mo5 O9 71.1(9) . . ?
O1 Mo5 O9 70.4(9) . . ?
O39 Mo9 O26 106.8(15) . . ?
O39 Mo9 O31 109.1(13) . . ?
O26 Mo9 O31 91.0(10) . . ?
O39 Mo9 O25 91.2(13) . . ?
O26 Mo9 O25 88.5(10) . . ?
O31 Mo9 O25 158.9(11) . . ?
O39 Mo9 O18 158.7(13) . . ?
O26 Mo9 O18 85.8(9) . . ?
O31 Mo9 O18 87.3(9) . . ?
O25 Mo9 O18 71.6(9) . . ?
O3 Mo8 O8 93.4(14) . . ?
O3 Mo8 O20 106.0(13) . . ?
O8 Mo8 O20 160.2(11) . . ?
O3 Mo8 O40 98.7(13) . . ?
O8 Mo8 O40 91.4(10) . . ?
O20 Mo8 O40 89.3(9) . . ?
O3 Mo8 O1 94.0(14) . . ?
O8 Mo8 O1 85.1(11) . . ?
O20 Mo8 O1 89.8(11) . . ?
O40 Mo8 O1 167.0(10) . . ?
O3 Mo8 O9 161.1(13) . . ?
O8 Mo8 O9 72.6(9) . . ?
O20 Mo8 O9 87.6(9) . . ?
O40 Mo8 O9 94.4(8) . . ?
O1 Mo8 O9 72.6(9) . . ?
O27 Mo7 O35 107.5(13) . . ?
O27 Mo7 O19 104.9(13) . . ?
O35 Mo7 O19 88.1(9) . . ?
O27 Mo7 O25 100.8(13) . . ?
O35 Mo7 O25 92.9(10) . . ?
O19 Mo7 O25 152.8(10) . . ?
O27 Mo7 O32 97.9(13) . . ?
O35 Mo7 O32 154.4(10) . . ?
O19 Mo7 O32 82.3(11) . . ?
O25 Mo7 O32 85.3(11) . . ?
O27 Mo7 O18 165.1(12) . . ?
O35 Mo7 O18 85.3(9) . . ?
O19 Mo7 O18 82.9(9) . . ?
O25 Mo7 O18 70.1(8) . . ?
O32 Mo7 O18 70.1(9) . . ?
O7 Mo11 O6 104.9(13) . . ?
O7 Mo11 O16 102.7(12) . . ?
O6 Mo11 O16 94.2(11) . . ?
O7 Mo11 O15 97.7(12) . . ?
O6 Mo11 O15 91.7(10) . . ?
O16 Mo11 O15 156.5(10) . . ?
O7 Mo11 O22 93.3(12) . . ?
O6 Mo11 O22 161.5(10) . . ?
O16 Mo11 O22 85.0(11) . . ?
O15 Mo11 O22 82.3(9) . . ?
O7 Mo11 O14 162.8(12) . . ?
O6 Mo11 O14 90.0(9) . . ?
O16 Mo11 O14 84.3(9) . . ?
O15 Mo11 O14 72.9(8) . . ?
O22 Mo11 O14 71.5(8) . . ?
O23 Mo10 O11 104.8(13) . . ?
O23 Mo10 O5 102.8(12) . . ?
O11 Mo10 O5 89.2(10) . . ?
O23 Mo10 O4 96.9(13) . . ?
O11 Mo10 O4 158.2(11) . . ?
O5 Mo10 O4 88.3(10) . . ?
O23 Mo10 O16 100.4(12) . . ?
O11 Mo10 O16 87.3(10) . . ?
O5 Mo10 O16 156.6(11) . . ?
O4 Mo10 O16 86.3(11) . . ?
O23 Mo10 O21 167.4(12) . . ?
O11 Mo10 O21 87.5(9) . . ?
O5 Mo10 O21 74.1(9) . . ?
O4 Mo10 O21 71.0(9) . . ?
O16 Mo10 O21 82.6(9) . . ?
O34 Mo6 O35 105.9(13) . . ?
O34 Mo6 O13 102.7(14) . . ?
O35 Mo6 O13 87.9(9) . . ?
O34 Mo6 O37 101.1(14) . . ?
O35 Mo6 O37 87.5(10) . . ?
O13 Mo6 O37 156.1(10) . . ?
O34 Mo6 O8 100.7(13) . . ?
O35 Mo6 O8 153.3(10) . . ?
O13 Mo6 O8 88.2(10) . . ?
O37 Mo6 O8 85.4(10) . . ?
O34 Mo6 O9 166.2(12) . . ?
O35 Mo6 O9 85.7(9) . . ?
O13 Mo6 O9 85.0(9) . . ?
O37 Mo6 O9 71.3(9) . . ?
O8 Mo6 O9 67.7(9) . . ?
O30 Mo12 O19 105.8(12) . . ?
O30 Mo12 O13 101.2(12) . . ?
O19 Mo12 O13 89.7(10) . . ?
O30 Mo12 O5 102.5(11) . . ?
O19 Mo12 O5 89.1(10) . . ?
O13 Mo12 O5 155.7(9) . . ?
O30 Mo12 O12 99.6(12) . . ?
O19 Mo12 O12 154.5(10) . . ?
O13 Mo12 O12 84.3(10) . . ?
O5 Mo12 O12 86.5(10) . . ?
O30 Mo12 O21 167.0(10) . . ?
O19 Mo12 O21 85.4(9) . . ?
O13 Mo12 O21 85.1(8) . . ?
O5 Mo12 O21 70.6(8) . . ?
O12 Mo12 O21 69.4(9) . . ?
N4_2 Cu3 N1_3 96.4(10) . . ?
N4_2 Cu3 O2W 171.7(11) . . ?
N1_3 Cu3 O2W 90.7(9) . . ?
N4_2 Cu3 N4_3 83.6(11) . 2_545 ?
N1_3 Cu3 N4_3 168.6(10) . 2_545 ?
O2W Cu3 N4_3 90.4(11) . 2_545 ?
N4_2 Cu3 O1W 85.7(10) . . ?
N1_3 Cu3 O1W 82.0(9) . . ?
O2W Cu3 O1W 99.7(10) . . ?
N4_3 Cu3 O1W 86.7(10) 2_545 . ?
N3_4 Cu2 N3_1 91.5(12) . . ?
N3_4 Cu2 N3_2 91.1(12) . . ?
N3_1 Cu2 N3_2 176.6(17) . . ?
N3_4 Cu2 N3_3 177.6(15) . 2_545 ?
N3_1 Cu2 N3_3 90.5(12) . 2_545 ?
N3_2 Cu2 N3_3 87.0(11) . 2_545 ?
N3_4 Cu2 O1W 94.5(12) . . ?
N3_1 Cu2 O1W 94.0(11) . . ?
N3_2 Cu2 O1W 88.1(11) . . ?
N3_3 Cu2 O1W 84.0(10) 2_545 . ?
N3_4 Cu2 OW2 82.1(11) . . ?
N3_1 Cu2 OW2 91.8(11) . . ?
N3_2 Cu2 OW2 86.3(11) . . ?
N3_3 Cu2 OW2 99.2(10) 2_545 . ?
O1W Cu2 OW2 173.4(11) . . ?
N4_4 Cu1 O3S 82.7(12) . . ?
N4_4 Cu1 N4_1 87.0(13) . . ?
O3S Cu1 N4_1 167.4(11) . . ?
N4_4 Cu1 N1_4 169.2(12) . 2_535 ?
O3S Cu1 N1_4 95.8(10) . 2_535 ?
N4_1 Cu1 N1_4 95.6(11) . 2_535 ?
N4_4 Cu1 O7 101.6(11) . . ?
O3S Cu1 O7 82.9(10) . . ?
N4_1 Cu1 O7 92.0(11) . . ?
N1_4 Cu1 O7 88.8(10) 2_535 . ?
N4_4 Cu1 OW2 83.4(10) . . ?
O3S Cu1 OW2 96.0(10) . . ?
N4_1 Cu1 OW2 90.2(11) . . ?
N1_4 Cu1 OW2 86.1(9) 2_535 . ?
O7 Cu1 OW2 174.7(10) . . ?
O18 Si1 O21 113.6(12) . . ?
O18 Si1 O9 113.6(12) . . ?
O21 Si1 O9 108.5(13) . . ?
O18 Si1 O14 108.6(13) . . ?
O21 Si1 O14 105.1(12) . . ?
O9 Si1 O14 106.9(12) . . ?
Mo1 O38 Mo2 147.1(14) . . ?
Mo6 O37 Mo5 126.3(14) . . ?
Mo7 O35 Mo6 153.0(13) . . ?
Mo3 O33 Mo5 147.5(13) . . ?
Mo4 O32 Mo7 125.7(14) . . ?
Mo3 O31 Mo9 143.8(13) . . ?
Mo9 O26 Mo5 148.4(13) . . ?
Mo7 O25 Mo9 125.8(12) . . ?
Mo1 O22 Mo11 119.2(11) . . ?
Si1 O21 Mo2 128.1(12) . . ?
Si1 O21 Mo10 124.7(12) . . ?
Mo2 O21 Mo10 94.2(8) . . ?
Si1 O21 Mo12 118.7(12) . . ?
Mo2 O21 Mo12 90.5(7) . . ?
Mo10 O21 Mo12 90.2(7) . . ?
Mo8 O20 Mo1 146.6(13) . . ?
Mo12 O19 Mo7 149.9(12) . . ?
Si1 O18 Mo9 124.3(11) . . ?
Si1 O18 Mo4 125.4(11) . . ?
Mo9 O18 Mo4 93.4(7) . . ?
Si1 O18 Mo7 121.4(12) . . ?
Mo9 O18 Mo7 92.2(7) . . ?
Mo4 O18 Mo7 90.6(7) . . ?
Mo11 O16 Mo10 145.1(14) . . ?
Mo3 O15 Mo11 117.9(11) . . ?
Si1 O14 Mo3 121.4(11) . . ?
Si1 O14 Mo1 122.0(12) . . ?
Mo3 O14 Mo1 95.7(8) . . ?
Si1 O14 Mo11 121.3(11) . . ?
Mo3 O14 Mo11 94.3(8) . . ?
Mo1 O14 Mo11 95.3(8) . . ?
Mo6 O13 Mo12 146.1(12) . . ?
Mo2 O12 Mo12 125.9(13) . . ?
Mo4 O11 Mo10 153.1(15) . . ?
Mo3 O10 Mo1 118.4(11) . . ?
Si1 O9 Mo8 126.9(12) . . ?
Si1 O9 Mo5 121.0(11) . . ?
Mo8 O9 Mo5 94.6(8) . . ?
Si1 O9 Mo6 120.7(12) . . ?
Mo8 O9 Mo6 93.7(7) . . ?
Mo5 O9 Mo6 91.2(7) . . ?
Mo8 O8 Mo6 126.0(13) . . ?
Mo11 O7 Cu1 140.6(16) . . ?
Mo11 O6 Mo4 145.4(14) . . ?
Mo10 O5 Mo12 125.0(12) . . ?
Mo2 O4 Mo10 122.8(13) . . ?
Cu2 OW2 Cu1 89.3(8) . . ?
Cu2 O1W Cu3 94.0(10) . . ?
Mo5 O1 Mo8 122.4(13) . . ?
Mo2 O40 Mo8 137.5(11) . . ?
N4_2 N7 C6_2 109(3) . . ?
C1_1 N1_1 C5_1 120.0 . . ?
N1_1 C1_1 C2_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 C6_1 120(2) . . ?
C2_1 C3_1 C6_1 119(2) . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C4_1 C5_1 N1_1 120.0 . . ?
N2_1 C6_1 N5_1 115(3) . . ?
N2_1 C6_1 C3_1 128(3) . . ?
N5_1 C6_1 C3_1 116(3) . . ?
N3_1 N2_1 C6_1 103(3) . . ?
N4_1 N3_1 N2_1 112(3) . . ?
N4_1 N3_1 Cu2 122(2) . . ?
N2_1 N3_1 Cu2 124(2) . . ?
N3_1 N4_1 N5_1 109(3) . . ?
N3_1 N4_1 Cu1 125(2) . . ?
N5_1 N4_1 Cu1 121(2) . . ?
C6_1 N5_1 N4_1 100(3) . . ?
C1_2 N1_2 C5_2 120.0 . . ?
C2_2 C1_2 N1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 C6_2 117(2) . . ?
C2_2 C3_2 C6_2 123(2) . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C4_2 C5_2 N1_2 120.0 . . ?
N7 C6_2 N2_2 107(3) . . ?
N7 C6_2 C3_2 129(3) . . ?
N2_2 C6_2 C3_2 122(3) . . ?
N3_2 N2_2 C6_2 104(3) . . ?
N2_2 N3_2 N4_2 110(3) . . ?
N2_2 N3_2 Cu2 125(2) . . ?
N4_2 N3_2 Cu2 123(2) . . ?
N7 N4_2 N3_2 109(3) . . ?
N7 N4_2 Cu3 127(2) . . ?
N3_2 N4_2 Cu3 123(2) . . ?
C1_3 N1_3 C5_3 120.0 . . ?
C1_3 N1_3 Cu3 122.9(10) . . ?
C5_3 N1_3 Cu3 117.0(10) . . ?
C2_3 C1_3 N1_3 120.0 . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 C6_3 114.6(18) . . ?
C4_3 C3_3 C6_3 125.4(18) . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C4_3 C5_3 N1_3 120.0 . . ?
N2_3 C6_3 N5_3 110(3) . . ?
N2_3 C6_3 C3_3 120(3) . . ?
N5_3 C6_3 C3_3 130(3) . . ?
N3_3 N2_3 C6_3 99(2) . . ?
N4_3 N3_3 N2_3 115(3) . . ?
N4_3 N3_3 Cu2 126(2) . 2_544 ?
N2_3 N3_3 Cu2 118(2) . 2_544 ?
N3_3 N4_3 N5_3 116(3) . . ?
N3_3 N4_3 Cu3 118(2) . 2_544 ?
N5_3 N4_3 Cu3 125(2) . 2_544 ?
N4_3 N5_3 C6_3 99(3) . . ?
C1_4 N1_4 C5_4 120.0 . . ?
C1_4 N1_4 Cu1 120.8(12) . 2_534 ?
C5_4 N1_4 Cu1 118.9(11) . 2_534 ?
N1_4 C1_4 C2_4 120.0 . . ?
C1_4 C2_4 C3_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C2_4 C3_4 C6_4 115.3(18) . . ?
C4_4 C3_4 C6_4 123.3(19) . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C4_4 C5_4 N1_4 120.0 . . ?
N5_4 C6_4 N2_4 116(3) . . ?
N5_4 C6_4 C3_4 121(3) . . ?
N2_4 C6_4 C3_4 122(3) . . ?
N3_4 N2_4 C6_4 105(3) . . ?
N2_4 N3_4 N4_4 106(3) . . ?
N2_4 N3_4 Cu2 129(2) . . ?
N4_4 N3_4 Cu2 123(2) . . ?
N5_4 N4_4 N3_4 103(2) . . ?
N5_4 N4_4 Cu1 136(2) . . ?
N3_4 N4_4 Cu1 120(2) . . ?
C6_4 N5_4 N4_4 108(3) . . ?

####################################################################### 
# 
# 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_220926hyj2_0m
_database_code_depnum_ccdc_archive 'CCDC 2295787'
loop_
_audit_author_name
_audit_author_address
POMCP
;china
China
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C36 H28 Cu6 Mo12 N30 O42 Si'
_chemical_formula_moiety         ?
_chemical_formula_weight         3113.49
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_vrf_PLAT420_220926hyj2_0m       
;PROBLEM: D-H Bond Without Acceptor  Ow1      --Hw11     .     Please Check 
RESPONSE: No Acceptor can be found surrounding
;
_space_group_name_Hall           'P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.1212(8)
_cell_length_b                   12.3376(8)
_cell_length_c                   13.9050(9)
_cell_angle_alpha                99.5642(9)
_cell_angle_beta                 98.4242(9)
_cell_angle_gamma                113.4205(8)
_cell_volume                     1829.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8342
_cell_measurement_theta_min      2.501
_cell_measurement_theta_max      27.5155
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0627
_exptl_absorpt_correction_T_max  0.0950
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            10999
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_point_group_measured_fraction_full 0.587
_reflns_number_total             9236
_reflns_number_gt                8842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.161
_reflns_Friedel_fraction_max     0.152
_reflns_Friedel_fraction_full    0.185
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+9.3919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9236
_refine_ls_number_parameters     1145
_refine_ls_number_restraints     846
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.27(3)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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_
_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 -0.28808(9) -0.07458(9) 1.21303(7) 0.0259(2) Uani 1 1 d . . . . .
Mo2 Mo -0.55674(9) -0.07854(8) 1.30541(7) 0.0261(2) Uani 1 1 d . . . . .
Mo3 Mo -0.55163(9) 0.19258(9) 1.42073(7) 0.0243(2) Uani 1 1 d . . . . .
Mo4 Mo -0.32028(9) 0.47918(8) 1.39504(7) 0.0247(2) Uani 1 1 d . . . . .
Mo5 Mo -0.06931(9) 0.48132(8) 1.30928(7) 0.0238(2) Uani 1 1 d . . . . .
Mo6 Mo -0.50729(10) 0.00703(9) 1.06856(8) 0.0312(2) Uani 1 1 d . . . . .
Mo7 Mo -0.11884(10) 0.40230(9) 1.52906(8) 0.0298(2) Uani 1 1 d . . . . .
Mo8 Mo -0.07268(9) 0.19226(9) 1.18720(7) 0.0271(2) Uani 1 1 d . . . . .
Mo9 Mo -0.54967(9) 0.25486(10) 1.17097(8) 0.0309(2) Uani 1 1 d . . . . .
Mo10 Mo -0.30089(10) 0.29205(9) 1.07483(8) 0.0301(2) Uani 1 1 d . . . . .
Mo11 Mo -0.07278(9) 0.13540(9) 1.41882(9) 0.0303(2) Uani 1 1 d . . . . .
Mo12 Mo -0.34594(11) 0.09411(10) 1.52096(8) 0.0312(2) Uani 1 1 d . . . . .
Si1 Si -0.3115(3) 0.1987(3) 1.3017(3) 0.0190(4) Uani 1 1 d . . . . .
Cu6 Cu -0.42547(13) 0.06437(13) 0.79605(13) 0.0298(3) Uani 1 1 d . . . . .
Cu5 Cu -0.06556(14) 0.82945(14) 0.76094(13) 0.0324(3) Uani 1 1 d . . . . .
Cu4 Cu -0.18614(13) 0.34065(13) 0.82035(12) 0.0270(3) Uani 1 1 d . . . . .
Cu3 Cu -0.31508(14) 0.53329(13) 0.70474(13) 0.0311(3) Uani 1 1 d . . . . .
Cu2 Cu -0.29160(14) -0.13104(13) 0.90055(12) 0.0293(3) Uani 1 1 d . . . . .
Cu1 Cu -0.53981(14) -0.42772(14) 0.84847(13) 0.0314(3) Uani 1 1 d . . . . .
O40 O -0.2608(8) 0.3392(7) 0.9741(6) 0.0289(17) Uani 1 1 d . . . . .
O39 O -0.0164(9) 0.4802(8) 1.6410(6) 0.0344(19) Uani 1 1 d . . . . .
O38 O -0.3385(9) 0.0677(8) 1.6355(6) 0.0317(19) Uani 1 1 d . . . . .
O37 O -0.6560(9) 0.2996(9) 1.1289(8) 0.043(2) Uani 1 1 d . . . . .
O36 O 0.0474(9) 0.2192(9) 1.1336(8) 0.045(2) Uani 1 1 d . . . . .
O35 O -0.6753(9) 0.1974(9) 1.4593(8) 0.045(2) Uani 1 1 d . . . . .
O34 O -0.6639(9) -0.2207(8) 1.2922(8) 0.043(2) Uani 1 1 d . . . . .
O33 O 0.0306(8) 0.1077(9) 1.4925(8) 0.044(2) Uani 1 1 d . . . . .
O32 O -0.6084(9) -0.0986(9) 0.9686(6) 0.040(2) Uani 1 1 d . . . . .
O31 O -0.1941(8) 0.4170(7) 1.1799(6) 0.0334(18) Uani 1 1 d . . . . .
O30 O 0.0393(9) 0.6077(8) 1.2930(9) 0.046(3) Uani 1 1 d . . . . .
O29 O -0.6026(8) 0.1952(9) 1.2770(7) 0.043(2) Uani 1 1 d . . . . .
O28 O -0.2414(7) 0.2731(7) 1.5520(6) 0.0311(16) Uani 1 1 d . . . . .
O27 O -0.1640(8) -0.0319(8) 1.3284(7) 0.040(2) Uani 1 1 d . . . . .
O26 O -0.3926(8) -0.0487(9) 1.1026(6) 0.040(2) Uani 1 1 d . . . . .
O25 O -0.6437(8) 0.0067(7) 1.3533(6) 0.0334(18) Uani 1 1 d . . . . .
O24 O 0.0084(9) 0.1827(9) 1.3208(8) 0.045(2) Uani 1 1 d . . . . .
O23 O -0.0241(8) 0.3616(7) 1.2676(6) 0.0362(19) Uani 1 1 d . . . . .
O22 O -0.5813(8) -0.0542(9) 1.1776(6) 0.042(2) Uani 1 1 d . . . . .
O21 O -0.4443(8) 0.3487(8) 1.4410(6) 0.037(2) Uani 1 1 d . . . . .
O20 O -0.1849(8) 0.2170(7) 1.1014(6) 0.0336(18) Uani 1 1 d . . . . .
O19 O -0.0151(7) 0.5012(8) 1.4465(6) 0.037(2) Uani 1 1 d . . . . .
O18 O -0.4843(8) 0.1503(7) 1.5263(6) 0.0353(18) Uani 1 1 d . . . . .
O17 O -0.1542(9) 0.0219(8) 1.1503(7) 0.043(2) Uani 1 1 d . . . . .
O16 O -0.2214(6) 0.1359(6) 1.2839(5) 0.0260(14) Uani 1 1 d . . . . .
O15 O -0.4276(8) 0.4048(8) 1.2717(7) 0.038(2) Uani 1 1 d . . . . .
O14 O -0.1819(8) 0.5592(9) 1.3461(7) 0.043(2) Uani 1 1 d . . . . .
O13 O -0.4764(8) -0.0569(7) 1.4437(6) 0.0336(18) Uani 1 1 d . . . . .
O12 O -0.3518(11) 0.5968(9) 1.4326(8) 0.048(3) Uani 1 1 d . . . . .
O11 O -0.2219(7) 0.0761(7) 1.4761(6) 0.0321(16) Uani 1 1 d . . . . .
O10 O -0.3933(6) 0.1899(6) 1.1898(5) 0.0227(13) Uani 1 1 d . . . . .
O9 O -0.2358(6) 0.3407(6) 1.3610(5) 0.0244(14) Uani 1 1 d . . . . .
O8 O -0.4408(8) 0.3221(7) 1.0770(6) 0.0349(17) Uani 1 1 d . . . . .
O7 O -0.4105(6) 0.1271(6) 1.3631(5) 0.0248(14) Uani 1 1 d . . . . .
O6 O -0.4202(7) 0.1186(7) 0.9983(6) 0.0299(15) Uani 1 1 d . . . . .
O5 O -0.0515(7) 0.2888(7) 1.4767(6) 0.0329(16) Uani 1 1 d . . . . .
O4 O -0.6148(7) 0.1016(7) 1.0762(6) 0.0343(17) Uani 1 1 d . . . . .
O3 O -0.2084(8) 0.4956(9) 1.5207(6) 0.041(2) Uani 1 1 d . . . . .
O2 O -0.3003(12) -0.2123(10) 1.1618(9) 0.055(3) Uani 1 1 d . . . . .
OW2 O -0.0715(12) -0.1938(10) 1.3593(11) 0.066(3) Uani 1 1 d D . . . .
HW21 H -0.040643 -0.192317 1.419474 0.100 Uiso 1 1 d DR U . . .
HW22 H -0.134084 -0.179585 1.364626 0.100 Uiso 1 1 d DR U . . .
OW1 O 0.463(2) 0.585(2) 1.2490(17) 0.170(11) Uani 1 1 d D . . . .
HW11 H 0.411014 0.529070 1.268829 0.255 Uiso 1 1 d DR U . . .
HW12 H 0.478837 0.650079 1.291678 0.255 Uiso 1 1 d DR U . . .
O1 O -0.4159(9) -0.1076(9) 1.2728(7) 0.044(2) Uani 1 1 d . . . . .
N1_1 N 0.1668(11) -0.0309(10) 1.1727(9) 0.048(3) Uani 1 1 d D U . . .
C1_1 C 0.1123(10) 0.0003(10) 1.0974(10) 0.036(3) Uani 1 1 d D U . . .
H1_1 H 0.153454 0.075295 1.083338 0.044 Uiso 1 1 calc R U . . .
C2_1 C -0.0046(9) -0.0793(9) 1.0412(9) 0.029(2) Uani 1 1 d D U . . .
H2_1 H -0.043208 -0.057445 0.990036 0.035 Uiso 1 1 calc R U . . .
C3_1 C -0.0648(8) -0.1924(9) 1.0612(8) 0.026(2) Uani 1 1 d D U . . .
C4_1 C -0.0042(12) -0.2228(12) 1.1376(10) 0.047(3) Uani 1 1 d D U . . .
H4_1 H -0.040211 -0.299877 1.149397 0.057 Uiso 1 1 calc R U . . .
C5_1 C 0.1079(12) -0.1389(13) 1.1951(11) 0.056(4) Uani 1 1 d D U . . .
H5_1 H 0.144678 -0.155936 1.250515 0.067 Uiso 1 1 calc R U . . .
C6_1 C -0.1868(8) -0.2823(8) 1.0030(8) 0.024(2) Uani 1 1 d D U . . .
N2_1 N -0.2732(7) -0.2673(7) 0.9430(7) 0.0231(19) Uani 1 1 d D U . . .
N3_1 N -0.3688(9) -0.3786(8) 0.9155(8) 0.035(2) Uani 1 1 d D U . . .
N4_1 N -0.3401(9) -0.4583(8) 0.9525(9) 0.041(3) Uani 1 1 d D U . . .
N5_1 N -0.2278(10) -0.3986(8) 1.0110(9) 0.039(3) Uani 1 1 d D U . . .
N1_2 N -0.8945(10) -0.1655(10) 0.5059(8) 0.042(3) Uani 1 1 d D U . . .
C1_2 C -0.9314(10) -0.2407(11) 0.5652(9) 0.038(3) Uani 1 1 d D U . . .
H1_2 H -1.015314 -0.289449 0.556625 0.046 Uiso 1 1 calc R U . . .
C2_2 C -0.8477(9) -0.2474(10) 0.6385(9) 0.033(3) Uani 1 1 d D U . . .
H2_2 H -0.874818 -0.298972 0.680379 0.039 Uiso 1 1 calc R U . . .
C3_2 C -0.7218(9) -0.1766(10) 0.6504(8) 0.028(2) Uani 1 1 d D U . . .
C4_2 C -0.6853(10) -0.0956(11) 0.5892(9) 0.036(3) Uani 1 1 d D U . . .
H4_2 H -0.602375 -0.043031 0.598072 0.043 Uiso 1 1 calc R U . . .
C5_2 C -0.7736(11) -0.0951(13) 0.5163(11) 0.049(4) Uani 1 1 d D U . . .
H5_2 H -0.749600 -0.044956 0.472846 0.059 Uiso 1 1 calc R U . . .
C6_2 C -0.6334(8) -0.1956(9) 0.7207(8) 0.025(2) Uani 1 1 d D U . . .
N2_2 N -0.6615(8) -0.3045(8) 0.7415(8) 0.035(2) Uani 1 1 d D U . . .
N3_2 N -0.5593(8) -0.2909(8) 0.8023(8) 0.033(2) Uani 1 1 d D U . . .
N4_2 N -0.4744(8) -0.1767(7) 0.8231(7) 0.028(2) Uani 1 1 d D U . . .
N5_2 N -0.5188(7) -0.1137(7) 0.7708(7) 0.0220(18) Uani 1 1 d D U . . .
N1_3 N -0.9105(8) -0.0281(9) 0.7713(7) 0.027(2) Uani 1 1 d D U . . .
C1_3 C -0.8999(9) 0.0375(9) 0.7024(8) 0.026(2) Uani 1 1 d D U . . .
H1_3 H -0.971683 0.024535 0.657821 0.031 Uiso 1 1 calc R U . . .
C2_3 C -0.7880(9) 0.1237(10) 0.6937(9) 0.029(2) Uani 1 1 d D U . . .
H2_3 H -0.785175 0.169412 0.646447 0.035 Uiso 1 1 calc R U . . .
C3_3 C -0.6797(8) 0.1397(9) 0.7579(8) 0.023(2) Uani 1 1 d D U . . .
C4_3 C -0.6911(9) 0.0749(9) 0.8314(8) 0.023(2) Uani 1 1 d D U . . .
H4_3 H -0.621121 0.087655 0.878111 0.027 Uiso 1 1 calc R U . . .
C5_3 C -0.8048(9) -0.0074(10) 0.8353(8) 0.028(2) Uani 1 1 d D U . . .
H5_3 H -0.809877 -0.051193 0.884152 0.034 Uiso 1 1 calc R U . . .
C6_3 C -0.5585(7) 0.2213(8) 0.7479(8) 0.021(2) Uani 1 1 d D U . . .
N2_3 N -0.5334(7) 0.3243(8) 0.7148(7) 0.0231(19) Uani 1 1 d D U . . .
N3_3 N -0.4117(8) 0.3694(8) 0.7217(7) 0.024(2) Uani 1 1 d D U . . .
N4_3 N -0.3644(8) 0.2984(7) 0.7543(7) 0.0213(18) Uani 1 1 d D U . . .
N5_3 N -0.4570(7) 0.2019(7) 0.7687(7) 0.0202(18) Uani 1 1 d D U . . .
N1_4 N 0.2679(10) 0.5603(10) 1.1177(8) 0.042(3) Uani 1 1 d D U . . .
C1_4 C 0.3109(10) 0.6327(12) 1.0571(9) 0.043(3) Uani 1 1 d D U . . .
H1A_4 H 0.395862 0.675794 1.065615 0.051 Uiso 1 1 calc R U . . .
C2_4 C 0.2317(10) 0.6443(11) 0.9825(9) 0.035(3) Uani 1 1 d D U . . .
H2_4 H 0.261996 0.695317 0.940907 0.042 Uiso 1 1 calc R U . . .
C3_4 C 0.1039(8) 0.5775(8) 0.9705(7) 0.022(2) Uani 1 1 d D U . . .
C4_4 C 0.0614(11) 0.5049(11) 1.0356(9) 0.040(3) Uani 1 1 d D U . . .
H4_4 H -0.022829 0.462932 1.031114 0.048 Uiso 1 1 calc R U . . .
C5_4 C 0.1464(11) 0.4967(13) 1.1065(10) 0.051(4) Uani 1 1 d D U . . .
H5_4 H 0.118866 0.445204 1.148300 0.062 Uiso 1 1 calc R U . . .
C6_4 C 0.0201(8) 0.5959(8) 0.8953(8) 0.025(2) Uani 1 1 d D U . . .
N2_4 N 0.0516(7) 0.7066(8) 0.8770(8) 0.029(2) Uani 1 1 d D U . . .
N3_4 N -0.0484(8) 0.6914(8) 0.8109(8) 0.030(2) Uani 1 1 d D U . . .
N4_4 N -0.1361(8) 0.5802(7) 0.7903(7) 0.026(2) Uani 1 1 d D U . . .
N5_4 N -0.0936(8) 0.5167(7) 0.8434(7) 0.025(2) Uani 1 1 d D U . . .
N1_5 N -0.7856(10) 0.4538(10) 0.4532(11) 0.058(4) Uani 1 1 d D U . . .
C1_5 C -0.7318(11) 0.5644(12) 0.4377(13) 0.061(5) Uani 1 1 d D U . . .
H1_5 H -0.775853 0.590580 0.394185 0.073 Uiso 1 1 calc R U . . .
C2_5 C -0.6112(10) 0.6397(12) 0.4860(11) 0.043(3) Uani 1 1 d D U . . .
H2_5 H -0.572695 0.715891 0.473193 0.052 Uiso 1 1 calc R U . . .
C3_5 C -0.5457(9) 0.6025(8) 0.5544(8) 0.027(2) Uani 1 1 d D U . . .
C4_5 C -0.6059(10) 0.4863(10) 0.5688(10) 0.036(3) Uani 1 1 d D U . . .
H4_5 H -0.566258 0.458372 0.614297 0.043 Uiso 1 1 calc R U . . .
C5_5 C -0.7239(11) 0.4144(11) 0.5152(12) 0.049(4) Uani 1 1 d D U . . .
H5_5 H -0.762833 0.335122 0.521910 0.058 Uiso 1 1 calc R U . . .
C6_5 C -0.4182(8) 0.6902(8) 0.6054(8) 0.024(2) Uani 1 1 d D U . . .
N2_5 N -0.3783(9) 0.8056(8) 0.5994(9) 0.040(3) Uani 1 1 d D U . . .
N3_5 N -0.2616(10) 0.8600(8) 0.6514(10) 0.050(3) Uani 1 1 d D U . . .
N4_5 N -0.2333(8) 0.7800(8) 0.6905(9) 0.035(3) Uani 1 1 d D U . . .
N5_5 N -0.3317(8) 0.6707(8) 0.6608(7) 0.027(2) Uani 1 1 d D U . . .
N1_6 N 0.3021(8) 0.4340(8) 0.8400(8) 0.029(2) Uani 1 1 d D U . . .
C1_6 C 0.1985(9) 0.4164(10) 0.7782(9) 0.029(2) Uani 1 1 d D U . . .
H1_6 H 0.204844 0.461423 0.730124 0.034 Uiso 1 1 calc R U . . .
C2_6 C 0.0820(10) 0.3352(11) 0.7813(9) 0.033(3) Uani 1 1 d D U . . .
H2_6 H 0.011911 0.324636 0.735805 0.040 Uiso 1 1 calc R U . . .
C3_6 C 0.0725(8) 0.2693(9) 0.8548(8) 0.024(2) Uani 1 1 d D U . . .
C4_6 C 0.1803(8) 0.2885(10) 0.9195(8) 0.025(2) Uani 1 1 d D U . . .
H4_6 H 0.176508 0.247042 0.969941 0.030 Uiso 1 1 calc R U . . .
C5_6 C 0.2926(9) 0.3683(11) 0.9097(9) 0.031(3) Uani 1 1 d D U . . .
H5_6 H 0.364288 0.377627 0.952190 0.038 Uiso 1 1 calc R U . . .
C6_6 C -0.0493(8) 0.1862(8) 0.8642(8) 0.020(2) Uani 1 1 d D U . . .
N2_6 N -0.1535(7) 0.2013(7) 0.8401(7) 0.0205(18) Uani 1 1 d D U . . .
N3_6 N -0.2442(7) 0.1047(7) 0.8557(7) 0.0211(18) Uani 1 1 d D U . . .
N4_6 N -0.1955(8) 0.0342(8) 0.8870(7) 0.0240(19) Uani 1 1 d D U . . .
N5_6 N -0.0741(8) 0.0827(8) 0.8918(8) 0.025(2) Uani 1 1 d D U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.669(10) . ?
Mo1 O1 1.801(9) . ?
Mo1 O27 1.870(9) . ?
Mo1 O26 1.995(9) . ?
Mo1 O17 2.008(9) . ?
Mo1 O16 2.370(7) . ?
Mo2 O34 1.676(9) . ?
Mo2 O22 1.852(8) . ?
Mo2 O25 1.875(8) . ?
Mo2 O13 1.948(8) . ?
Mo2 O1 1.977(9) . ?
Mo2 O7 2.357(7) . ?
Mo3 O35 1.683(9) . ?
Mo3 O21 1.790(9) . ?
Mo3 O18 1.826(8) . ?
Mo3 O29 2.013(9) . ?
Mo3 O25 2.080(8) . ?
Mo3 O7 2.347(7) . ?
Mo4 O12 1.665(9) . ?
Mo4 O15 1.830(9) . ?
Mo4 O14 1.869(9) . ?
Mo4 O3 1.975(9) . ?
Mo4 O21 1.989(9) . ?
Mo4 O9 2.336(6) . ?
Mo5 O30 1.669(9) . ?
Mo5 O23 1.808(8) . ?
Mo5 O19 1.866(8) . ?
Mo5 O31 1.982(8) . ?
Mo5 O14 2.032(9) . ?
Mo5 O9 2.379(7) . ?
Mo6 O32 1.662(10) . ?
Mo6 O26 1.817(9) . ?
Mo6 O6 1.887(7) . ?
Mo6 O22 1.979(9) . ?
Mo6 O4 2.068(8) . ?
Mo6 O10 2.328(7) . ?
Mo7 O39 1.697(9) . ?
Mo7 O28 1.810(8) . ?
Mo7 O3 1.876(9) . ?
Mo7 O5 1.976(7) . ?
Mo7 O19 2.014(9) . ?
Mo7 O9 2.373(7) . ?
Mo8 O36 1.674(9) . ?
Mo8 O20 1.828(8) . ?
Mo8 O17 1.871(10) . ?
Mo8 O23 2.004(8) . ?
Mo8 O24 2.015(9) . ?
Mo8 O16 2.359(7) . ?
Mo9 O37 1.661(10) . ?
Mo9 O29 1.841(9) . ?
Mo9 O4 1.902(8) . ?
Mo9 O15 1.982(9) . ?
Mo9 O8 2.033(8) . ?
Mo9 O10 2.331(6) . ?
Mo10 O40 1.667(8) . ?
Mo10 O31 1.816(8) . ?
Mo10 O8 1.878(8) . ?
Mo10 O20 1.992(8) . ?
Mo10 O6 2.033(8) . ?
Mo10 O10 2.339(7) . ?
Mo11 O33 1.679(8) . ?
Mo11 O5 1.827(8) . ?
Mo11 O24 1.835(10) . ?
Mo11 O27 1.995(10) . ?
Mo11 O11 2.001(8) . ?
Mo11 O16 2.406(7) . ?
Mo12 O38 1.675(8) . ?
Mo12 O11 1.787(7) . ?
Mo12 O13 1.903(8) . ?
Mo12 O28 1.992(8) . ?
Mo12 O18 2.059(8) . ?
Mo12 O7 2.375(7) . ?
Si1 O16 1.594(8) . ?
Si1 O9 1.616(8) . ?
Si1 O7 1.631(7) . ?
Si1 O10 1.679(7) . ?
Cu6 N5_3 1.964(8) . ?
Cu6 N5_2 1.970(8) . ?
Cu6 N3_6 2.055(8) . ?
Cu5 N4_5 1.923(9) . ?
Cu5 N1_3 1.962(9) 1_665 ?
Cu5 N3_4 2.015(8) . ?
Cu4 N5_4 1.951(8) . ?
Cu4 N2_6 1.964(8) . ?
Cu4 N4_3 2.037(9) . ?
Cu3 N5_5 1.966(8) . ?
Cu3 N3_3 1.968(8) . ?
Cu3 N4_4 2.115(9) . ?
Cu2 N2_1 1.953(8) . ?
Cu2 N4_6 1.963(9) . ?
Cu2 N4_2 2.120(9) . ?
Cu1 N3_1 1.944(9) . ?
Cu1 N1_6 1.965(8) 1_445 ?
Cu1 N3_2 1.988(9) . ?
N1_1 C1_1 1.347(12) . ?
N1_1 C5_1 1.352(14) . ?
C1_1 C2_1 1.377(12) . ?
C2_1 C3_1 1.392(12) . ?
C3_1 C4_1 1.389(12) . ?
C3_1 C6_1 1.456(10) . ?
C4_1 C5_1 1.359(13) . ?
C6_1 N2_1 1.333(11) . ?
C6_1 N5_1 1.350(11) . ?
N2_1 N3_1 1.343(10) . ?
N3_1 N4_1 1.320(10) . ?
N4_1 N5_1 1.317(12) . ?
N1_2 C1_2 1.333(12) . ?
N1_2 C5_2 1.344(13) . ?
C1_2 C2_2 1.365(12) . ?
C2_2 C3_2 1.392(11) . ?
C3_2 C4_2 1.401(11) . ?
C3_2 C6_2 1.458(10) . ?
C4_2 C5_2 1.365(13) . ?
C6_2 N2_2 1.340(10) . ?
C6_2 N5_2 1.343(10) . ?
N2_2 N3_2 1.327(11) . ?
N3_2 N4_2 1.323(10) . ?
N4_2 N5_2 1.353(10) . ?
N1_3 C1_3 1.342(11) . ?
N1_3 C5_3 1.353(12) . ?
C1_3 C2_3 1.389(12) . ?
C2_3 C3_3 1.396(12) . ?
C3_3 C4_3 1.389(11) . ?
C3_3 C6_3 1.457(10) . ?
C4_3 C5_3 1.364(12) . ?
C6_3 N5_3 1.344(11) . ?
C6_3 N2_3 1.358(10) . ?
N2_3 N3_3 1.336(10) . ?
N3_3 N4_3 1.324(9) . ?
N4_3 N5_3 1.342(10) . ?
N1_4 C5_4 1.335(13) . ?
N1_4 C1_4 1.336(13) . ?
C1_4 C2_4 1.374(12) . ?
C2_4 C3_4 1.404(11) . ?
C3_4 C4_4 1.389(11) . ?
C3_4 C6_4 1.458(10) . ?
C4_4 C5_4 1.364(12) . ?
C6_4 N5_4 1.334(10) . ?
C6_4 N2_4 1.344(10) . ?
N2_4 N3_4 1.337(10) . ?
N3_4 N4_4 1.310(10) . ?
N4_4 N5_4 1.350(10) . ?
N1_5 C1_5 1.328(13) . ?
N1_5 C5_5 1.333(13) . ?
C1_5 C2_5 1.369(13) . ?
C2_5 C3_5 1.399(12) . ?
C3_5 C4_5 1.391(12) . ?
C3_5 C6_5 1.469(10) . ?
C4_5 C5_5 1.359(13) . ?
C6_5 N2_5 1.332(11) . ?
C6_5 N5_5 1.332(11) . ?
N2_5 N3_5 1.326(11) . ?
N3_5 N4_5 1.334(10) . ?
N4_5 N5_5 1.343(10) . ?
N1_6 C1_6 1.330(12) . ?
N1_6 C5_6 1.353(12) . ?
C1_6 C2_6 1.381(11) . ?
C2_6 C3_6 1.399(12) . ?
C3_6 C4_6 1.382(12) . ?
C3_6 C6_6 1.465(10) . ?
C4_6 C5_6 1.369(12) . ?
C6_6 N5_6 1.327(10) . ?
C6_6 N2_6 1.350(10) . ?
N2_6 N3_6 1.338(10) . ?
N3_6 N4_6 1.324(9) . ?
N4_6 N5_6 1.336(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 103.4(5) . . ?
O2 Mo1 O27 99.3(5) . . ?
O1 Mo1 O27 97.3(4) . . ?
O2 Mo1 O26 101.5(5) . . ?
O1 Mo1 O26 86.7(4) . . ?
O27 Mo1 O26 157.3(4) . . ?
O2 Mo1 O17 97.4(5) . . ?
O1 Mo1 O17 157.7(4) . . ?
O27 Mo1 O17 87.1(4) . . ?
O26 Mo1 O17 81.3(4) . . ?
O2 Mo1 O16 166.5(5) . . ?
O1 Mo1 O16 89.0(4) . . ?
O27 Mo1 O16 73.5(3) . . ?
O26 Mo1 O16 84.2(3) . . ?
O17 Mo1 O16 71.2(3) . . ?
O34 Mo2 O22 103.4(5) . . ?
O34 Mo2 O25 98.5(4) . . ?
O22 Mo2 O25 94.5(4) . . ?
O34 Mo2 O13 95.4(4) . . ?
O22 Mo2 O13 160.1(4) . . ?
O25 Mo2 O13 88.8(3) . . ?
O34 Mo2 O1 101.9(5) . . ?
O22 Mo2 O1 85.5(4) . . ?
O25 Mo2 O1 159.0(4) . . ?
O13 Mo2 O1 84.5(4) . . ?
O34 Mo2 O7 166.6(4) . . ?
O22 Mo2 O7 88.7(3) . . ?
O25 Mo2 O7 74.4(3) . . ?
O13 Mo2 O7 73.3(3) . . ?
O1 Mo2 O7 84.6(3) . . ?
O35 Mo3 O21 105.0(5) . . ?
O35 Mo3 O18 99.5(5) . . ?
O21 Mo3 O18 101.4(4) . . ?
O35 Mo3 O29 98.2(5) . . ?
O21 Mo3 O29 86.9(4) . . ?
O18 Mo3 O29 157.8(4) . . ?
O35 Mo3 O25 93.5(4) . . ?
O21 Mo3 O25 158.4(4) . . ?
O18 Mo3 O25 86.2(3) . . ?
O29 Mo3 O25 79.4(4) . . ?
O35 Mo3 O7 163.9(4) . . ?
O21 Mo3 O7 91.0(3) . . ?
O18 Mo3 O7 74.9(3) . . ?
O29 Mo3 O7 84.4(3) . . ?
O25 Mo3 O7 71.3(3) . . ?
O12 Mo4 O15 101.8(5) . . ?
O12 Mo4 O14 98.7(5) . . ?
O15 Mo4 O14 95.5(4) . . ?
O12 Mo4 O3 98.9(5) . . ?
O15 Mo4 O3 157.9(4) . . ?
O14 Mo4 O3 89.1(4) . . ?
O12 Mo4 O21 101.7(5) . . ?
O15 Mo4 O21 84.6(4) . . ?
O14 Mo4 O21 159.2(4) . . ?
O3 Mo4 O21 83.5(4) . . ?
O12 Mo4 O9 168.5(5) . . ?
O15 Mo4 O9 88.0(3) . . ?
O14 Mo4 O9 74.1(3) . . ?
O3 Mo4 O9 72.4(3) . . ?
O21 Mo4 O9 85.1(3) . . ?
O30 Mo5 O23 105.2(4) . . ?
O30 Mo5 O19 100.2(5) . . ?
O23 Mo5 O19 96.5(4) . . ?
O30 Mo5 O31 102.9(5) . . ?
O23 Mo5 O31 87.3(3) . . ?
O19 Mo5 O31 154.8(4) . . ?
O30 Mo5 O14 95.3(4) . . ?
O23 Mo5 O14 158.2(4) . . ?
O19 Mo5 O14 86.9(4) . . ?
O31 Mo5 O14 80.9(3) . . ?
O30 Mo5 O9 164.3(4) . . ?
O23 Mo5 O9 89.8(3) . . ?
O19 Mo5 O9 73.2(3) . . ?
O31 Mo5 O9 82.0(3) . . ?
O14 Mo5 O9 70.5(3) . . ?
O32 Mo6 O26 104.8(5) . . ?
O32 Mo6 O6 96.7(4) . . ?
O26 Mo6 O6 98.5(4) . . ?
O32 Mo6 O22 100.7(4) . . ?
O26 Mo6 O22 87.6(4) . . ?
O6 Mo6 O22 159.4(4) . . ?
O32 Mo6 O4 92.2(4) . . ?
O26 Mo6 O4 162.0(4) . . ?
O6 Mo6 O4 85.4(3) . . ?
O22 Mo6 O4 83.0(3) . . ?
O32 Mo6 O10 162.7(4) . . ?
O26 Mo6 O10 91.7(3) . . ?
O6 Mo6 O10 75.1(3) . . ?
O22 Mo6 O10 85.1(3) . . ?
O4 Mo6 O10 72.2(3) . . ?
O39 Mo7 O28 106.7(4) . . ?
O39 Mo7 O3 100.6(4) . . ?
O28 Mo7 O3 95.6(4) . . ?
O39 Mo7 O5 101.4(4) . . ?
O28 Mo7 O5 87.4(3) . . ?
O3 Mo7 O5 155.8(4) . . ?
O39 Mo7 O19 95.8(4) . . ?
O28 Mo7 O19 156.4(4) . . ?
O3 Mo7 O19 86.9(4) . . ?
O5 Mo7 O19 81.2(3) . . ?
O39 Mo7 O9 165.4(4) . . ?
O28 Mo7 O9 87.3(3) . . ?
O3 Mo7 O9 73.1(3) . . ?
O5 Mo7 O9 83.1(3) . . ?
O19 Mo7 O9 71.0(3) . . ?
O36 Mo8 O20 104.7(5) . . ?
O36 Mo8 O17 101.8(4) . . ?
O20 Mo8 O17 96.2(4) . . ?
O36 Mo8 O23 99.4(4) . . ?
O20 Mo8 O23 86.2(3) . . ?
O17 Mo8 O23 157.4(4) . . ?
O36 Mo8 O24 97.9(5) . . ?
O20 Mo8 O24 155.3(4) . . ?
O17 Mo8 O24 88.8(4) . . ?
O23 Mo8 O24 80.4(4) . . ?
O36 Mo8 O16 167.9(4) . . ?
O20 Mo8 O16 87.0(3) . . ?
O17 Mo8 O16 73.6(3) . . ?
O23 Mo8 O16 84.0(3) . . ?
O24 Mo8 O16 71.2(3) . . ?
O37 Mo9 O29 102.5(5) . . ?
O37 Mo9 O4 97.8(5) . . ?
O29 Mo9 O4 96.7(4) . . ?
O37 Mo9 O15 101.2(4) . . ?
O29 Mo9 O15 87.0(4) . . ?
O4 Mo9 O15 159.3(4) . . ?
O37 Mo9 O8 94.7(4) . . ?
O29 Mo9 O8 161.9(4) . . ?
O4 Mo9 O8 86.5(3) . . ?
O15 Mo9 O8 84.0(3) . . ?
O37 Mo9 O10 165.8(4) . . ?
O29 Mo9 O10 90.6(3) . . ?
O4 Mo9 O10 75.0(3) . . ?
O15 Mo9 O10 84.7(3) . . ?
O8 Mo9 O10 72.9(3) . . ?
O40 Mo10 O31 104.1(4) . . ?
O40 Mo10 O8 101.0(4) . . ?
O31 Mo10 O8 98.0(4) . . ?
O40 Mo10 O20 98.8(4) . . ?
O31 Mo10 O20 85.1(3) . . ?
O8 Mo10 O20 158.6(3) . . ?
O40 Mo10 O6 95.5(4) . . ?
O31 Mo10 O6 158.5(3) . . ?
O8 Mo10 O6 86.8(3) . . ?
O20 Mo10 O6 83.2(3) . . ?
O40 Mo10 O10 167.3(3) . . ?
O31 Mo10 O10 88.5(3) . . ?
O8 Mo10 O10 75.4(3) . . ?
O20 Mo10 O10 83.5(3) . . ?
O6 Mo10 O10 72.3(3) . . ?
O33 Mo11 O5 106.5(5) . . ?
O33 Mo11 O24 101.2(5) . . ?
O5 Mo11 O24 94.3(4) . . ?
O33 Mo11 O27 97.1(4) . . ?
O5 Mo11 O27 155.2(4) . . ?
O24 Mo11 O27 88.4(4) . . ?
O33 Mo11 O11 103.5(4) . . ?
O5 Mo11 O11 86.0(3) . . ?
O24 Mo11 O11 154.2(4) . . ?
O27 Mo11 O11 81.1(4) . . ?
O33 Mo11 O16 166.3(4) . . ?
O5 Mo11 O16 86.5(3) . . ?
O24 Mo11 O16 72.9(3) . . ?
O27 Mo11 O16 70.7(3) . . ?
O11 Mo11 O16 81.4(3) . . ?
O38 Mo12 O11 107.5(4) . . ?
O38 Mo12 O13 100.2(4) . . ?
O11 Mo12 O13 97.8(4) . . ?
O38 Mo12 O28 102.0(4) . . ?
O11 Mo12 O28 86.7(3) . . ?
O13 Mo12 O28 154.8(3) . . ?
O38 Mo12 O18 94.8(4) . . ?
O11 Mo12 O18 156.7(3) . . ?
O13 Mo12 O18 84.5(3) . . ?
O28 Mo12 O18 81.9(3) . . ?
O38 Mo12 O7 164.3(4) . . ?
O11 Mo12 O7 87.8(3) . . ?
O13 Mo12 O7 73.6(3) . . ?
O28 Mo12 O7 81.8(3) . . ?
O18 Mo12 O7 70.5(3) . . ?
O16 Si1 O9 111.8(4) . . ?
O16 Si1 O7 110.9(4) . . ?
O9 Si1 O7 109.6(4) . . ?
O16 Si1 O10 108.8(4) . . ?
O9 Si1 O10 108.4(4) . . ?
O7 Si1 O10 107.1(4) . . ?
N5_3 Cu6 N5_2 137.6(3) . . ?
N5_3 Cu6 N3_6 115.7(3) . . ?
N5_2 Cu6 N3_6 106.4(3) . . ?
N4_5 Cu5 N1_3 132.4(4) . 1_665 ?
N4_5 Cu5 N3_4 110.5(4) . . ?
N1_3 Cu5 N3_4 116.0(4) 1_665 . ?
N5_4 Cu4 N2_6 138.1(3) . . ?
N5_4 Cu4 N4_3 106.7(3) . . ?
N2_6 Cu4 N4_3 115.2(3) . . ?
N5_5 Cu3 N3_3 142.7(4) . . ?
N5_5 Cu3 N4_4 113.3(3) . . ?
N3_3 Cu3 N4_4 102.6(3) . . ?
N2_1 Cu2 N4_6 142.2(3) . . ?
N2_1 Cu2 N4_2 113.2(3) . . ?
N4_6 Cu2 N4_2 103.9(3) . . ?
N3_1 Cu1 N1_6 134.4(4) . 1_445 ?
N3_1 Cu1 N3_2 110.7(4) . . ?
N1_6 Cu1 N3_2 113.5(4) 1_445 . ?
Mo10 O31 Mo5 151.3(4) . . ?
Mo9 O29 Mo3 145.5(5) . . ?
Mo7 O28 Mo12 150.1(4) . . ?
Mo1 O27 Mo11 124.4(4) . . ?
Mo6 O26 Mo1 146.7(5) . . ?
Mo2 O25 Mo3 120.4(4) . . ?
Mo11 O24 Mo8 124.5(5) . . ?
Mo5 O23 Mo8 148.4(5) . . ?
Mo2 O22 Mo6 147.8(5) . . ?
Mo3 O21 Mo4 150.0(5) . . ?
Mo8 O20 Mo10 151.1(5) . . ?
Mo5 O19 Mo7 123.7(5) . . ?
Mo3 O18 Mo12 122.2(4) . . ?
Mo8 O17 Mo1 122.9(5) . . ?
Si1 O16 Mo8 124.9(4) . . ?
Si1 O16 Mo1 124.6(4) . . ?
Mo8 O16 Mo1 92.2(2) . . ?
Si1 O16 Mo11 122.7(4) . . ?
Mo8 O16 Mo11 91.3(2) . . ?
Mo1 O16 Mo11 91.4(2) . . ?
Mo4 O15 Mo9 150.2(5) . . ?
Mo4 O14 Mo5 122.3(5) . . ?
Mo12 O13 Mo2 122.1(4) . . ?
Mo12 O11 Mo11 152.2(4) . . ?
Si1 O10 Mo6 122.7(4) . . ?
Si1 O10 Mo9 123.6(4) . . ?
Mo6 O10 Mo9 94.2(2) . . ?
Si1 O10 Mo10 122.4(4) . . ?
Mo6 O10 Mo10 93.1(2) . . ?
Mo9 O10 Mo10 92.5(2) . . ?
Si1 O9 Mo4 126.1(4) . . ?
Si1 O9 Mo7 121.9(4) . . ?
Mo4 O9 Mo7 91.8(2) . . ?
Si1 O9 Mo5 122.8(4) . . ?
Mo4 O9 Mo5 93.0(2) . . ?
Mo7 O9 Mo5 92.2(2) . . ?
Mo10 O8 Mo9 119.1(4) . . ?
Si1 O7 Mo3 124.4(4) . . ?
Si1 O7 Mo2 124.4(4) . . ?
Mo3 O7 Mo2 93.8(2) . . ?
Si1 O7 Mo12 121.9(4) . . ?
Mo3 O7 Mo12 92.3(2) . . ?
Mo2 O7 Mo12 90.8(2) . . ?
Mo6 O6 Mo10 119.5(4) . . ?
Mo11 O5 Mo7 150.7(4) . . ?
Mo9 O4 Mo6 118.6(4) . . ?
Mo7 O3 Mo4 122.7(5) . . ?
Mo1 O1 Mo2 150.9(6) . . ?
C1_1 N1_1 C5_1 121.0(10) . . ?
N1_1 C1_1 C2_1 119.8(10) . . ?
C1_1 C2_1 C3_1 119.9(9) . . ?
C4_1 C3_1 C2_1 118.7(9) . . ?
C4_1 C3_1 C6_1 118.5(9) . . ?
C2_1 C3_1 C6_1 122.8(9) . . ?
C5_1 C4_1 C3_1 119.5(11) . . ?
N1_1 C5_1 C4_1 120.9(11) . . ?
N2_1 C6_1 N5_1 111.0(8) . . ?
N2_1 C6_1 C3_1 129.4(8) . . ?
N5_1 C6_1 C3_1 119.5(8) . . ?
C6_1 N2_1 N3_1 103.4(7) . . ?
C6_1 N2_1 Cu2 136.5(6) . . ?
N3_1 N2_1 Cu2 120.0(6) . . ?
N4_1 N3_1 N2_1 111.4(9) . . ?
N4_1 N3_1 Cu1 118.6(7) . . ?
N2_1 N3_1 Cu1 129.4(7) . . ?
N5_1 N4_1 N3_1 107.6(9) . . ?
N4_1 N5_1 C6_1 106.4(8) . . ?
C1_2 N1_2 C5_2 120.5(10) . . ?
N1_2 C1_2 C2_2 121.0(10) . . ?
C1_2 C2_2 C3_2 119.8(10) . . ?
C2_2 C3_2 C4_2 118.2(9) . . ?
C2_2 C3_2 C6_2 119.0(8) . . ?
C4_2 C3_2 C6_2 122.6(9) . . ?
C5_2 C4_2 C3_2 118.8(10) . . ?
N1_2 C5_2 C4_2 121.5(11) . . ?
N2_2 C6_2 N5_2 111.8(8) . . ?
N2_2 C6_2 C3_2 120.9(9) . . ?
N5_2 C6_2 C3_2 127.3(8) . . ?
N3_2 N2_2 C6_2 104.7(8) . . ?
N4_2 N3_2 N2_2 110.3(8) . . ?
N4_2 N3_2 Cu1 126.5(7) . . ?
N2_2 N3_2 Cu1 123.1(7) . . ?
N3_2 N4_2 N5_2 108.9(8) . . ?
N3_2 N4_2 Cu2 119.5(6) . . ?
N5_2 N4_2 Cu2 130.2(6) . . ?
C6_2 N5_2 N4_2 104.2(7) . . ?
C6_2 N5_2 Cu6 135.0(6) . . ?
N4_2 N5_2 Cu6 120.0(6) . . ?
C1_3 N1_3 C5_3 116.9(9) . . ?
C1_3 N1_3 Cu5 120.9(7) . 1_445 ?
C5_3 N1_3 Cu5 120.8(7) . 1_445 ?
N1_3 C1_3 C2_3 123.9(9) . . ?
C1_3 C2_3 C3_3 118.1(9) . . ?
C4_3 C3_3 C2_3 117.9(8) . . ?
C4_3 C3_3 C6_3 120.9(8) . . ?
C2_3 C3_3 C6_3 121.1(8) . . ?
C5_3 C4_3 C3_3 120.1(9) . . ?
N1_3 C5_3 C4_3 122.9(9) . . ?
N5_3 C6_3 N2_3 111.4(7) . . ?
N5_3 C6_3 C3_3 123.5(8) . . ?
N2_3 C6_3 C3_3 125.1(8) . . ?
N3_3 N2_3 C6_3 103.2(7) . . ?
N4_3 N3_3 N2_3 111.7(7) . . ?
N4_3 N3_3 Cu3 125.2(7) . . ?
N2_3 N3_3 Cu3 122.4(6) . . ?
N3_3 N4_3 N5_3 107.9(8) . . ?
N3_3 N4_3 Cu4 129.2(6) . . ?
N5_3 N4_3 Cu4 119.7(6) . . ?
N4_3 N5_3 C6_3 105.6(7) . . ?
N4_3 N5_3 Cu6 118.9(6) . . ?
C6_3 N5_3 Cu6 134.9(6) . . ?
C5_4 N1_4 C1_4 120.6(10) . . ?
N1_4 C1_4 C2_4 121.1(10) . . ?
C1_4 C2_4 C3_4 118.5(10) . . ?
C4_4 C3_4 C2_4 119.4(9) . . ?
C4_4 C3_4 C6_4 122.2(9) . . ?
C2_4 C3_4 C6_4 118.2(8) . . ?
C5_4 C4_4 C3_4 118.3(10) . . ?
N1_4 C5_4 C4_4 122.1(11) . . ?
N5_4 C6_4 N2_4 111.9(8) . . ?
N5_4 C6_4 C3_4 128.2(8) . . ?
N2_4 C6_4 C3_4 119.7(8) . . ?
N3_4 N2_4 C6_4 103.2(7) . . ?
N4_4 N3_4 N2_4 112.0(7) . . ?
N4_4 N3_4 Cu5 124.8(6) . . ?
N2_4 N3_4 Cu5 122.9(6) . . ?
N3_4 N4_4 N5_4 107.6(8) . . ?
N3_4 N4_4 Cu3 121.2(6) . . ?
N5_4 N4_4 Cu3 130.6(6) . . ?
C6_4 N5_4 N4_4 105.4(7) . . ?
C6_4 N5_4 Cu4 133.0(7) . . ?
N4_4 N5_4 Cu4 120.9(6) . . ?
C1_5 N1_5 C5_5 120.9(10) . . ?
N1_5 C1_5 C2_5 119.9(11) . . ?
C1_5 C2_5 C3_5 120.3(10) . . ?
C4_5 C3_5 C2_5 117.8(9) . . ?
C4_5 C3_5 C6_5 125.2(9) . . ?
C2_5 C3_5 C6_5 117.0(9) . . ?
C5_5 C4_5 C3_5 118.7(10) . . ?
N1_5 C5_5 C4_5 122.2(11) . . ?
N2_5 C6_5 N5_5 112.4(8) . . ?
N2_5 C6_5 C3_5 119.4(9) . . ?
N5_5 C6_5 C3_5 128.2(9) . . ?
N3_5 N2_5 C6_5 104.9(8) . . ?
N2_5 N3_5 N4_5 109.4(8) . . ?
N3_5 N4_5 N5_5 109.0(8) . . ?
N3_5 N4_5 Cu5 118.8(7) . . ?
N5_5 N4_5 Cu5 131.6(7) . . ?
C6_5 N5_5 N4_5 104.3(8) . . ?
C6_5 N5_5 Cu3 137.7(7) . . ?
N4_5 N5_5 Cu3 118.0(6) . . ?
C1_6 N1_6 C5_6 118.0(8) . . ?
C1_6 N1_6 Cu1 121.1(7) . 1_665 ?
C5_6 N1_6 Cu1 119.9(7) . 1_665 ?
N1_6 C1_6 C2_6 123.8(10) . . ?
C1_6 C2_6 C3_6 118.0(10) . . ?
C4_6 C3_6 C2_6 118.1(8) . . ?
C4_6 C3_6 C6_6 121.8(8) . . ?
C2_6 C3_6 C6_6 120.1(8) . . ?
C5_6 C4_6 C3_6 120.3(9) . . ?
N1_6 C5_6 C4_6 121.8(9) . . ?
N5_6 C6_6 N2_6 110.6(7) . . ?
N5_6 C6_6 C3_6 124.9(8) . . ?
N2_6 C6_6 C3_6 124.4(8) . . ?
N3_6 N2_6 C6_6 105.8(7) . . ?
N3_6 N2_6 Cu4 118.6(6) . . ?
C6_6 N2_6 Cu4 133.9(6) . . ?
N4_6 N3_6 N2_6 108.1(8) . . ?
N4_6 N3_6 Cu6 129.8(6) . . ?
N2_6 N3_6 Cu6 119.7(6) . . ?
N3_6 N4_6 N5_6 110.2(8) . . ?
N3_6 N4_6 Cu2 124.6(7) . . ?
N5_6 N4_6 Cu2 124.3(6) . . ?
C6_6 N5_6 N4_6 105.3(7) . . ?

