# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2375586'
loop_
_audit_author_name
_audit_author_address
'Jingyi Ma'
;Bohai University
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O26, C14 H34 N6 Ni2 O10'
_chemical_formula_sum            'C14 H34 Mo8 N6 Ni2 O36'
_chemical_formula_weight         1747.41
_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'
Ni Ni 0.3393 1.1124 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.7717(5)
_cell_length_b                   7.8616(2)
_cell_length_c                   19.9192(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.6410(10)
_cell_angle_gamma                90
_cell_volume                     2295.71(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0719 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.8331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.044
_diffrn_reflns_theta_min         2.591
_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_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                4098
_reflns_number_total             4543
_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 (1, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.062
_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)+(0.0222P)²+3.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ni1-H4WA \\sim Ni1-H4WB
 with sigma of 0.02
 Ni1-H3WA \\sim Ni1-H3WB
 with sigma of 0.02
3.a Free rotating group:
 O4W(H4WA,H4WB), O3W(H3WA,H3WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Ternary CH refined with riding coordinates:
 C5(H5)
3.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.e Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4)
;
_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
Mo4 Mo 0.43100(2) 0.14457(3) 0.44027(2) 0.01502(7) Uani 1 1 d . . . . .
Mo2 Mo 0.68919(2) 0.03319(3) 0.46015(2) 0.01793(7) Uani 1 1 d . . . . .
Mo1 Mo 0.62418(2) -0.36308(3) 0.43428(2) 0.01804(7) Uani 1 1 d . . . . .
Mo3 Mo 0.62022(2) 0.28069(3) 0.56269(2) 0.01579(7) Uani 1 1 d . . . . .
O4 O 0.33252(13) 0.1865(3) 0.47023(11) 0.0181(4) Uani 1 1 d . . . . .
O9 O 0.55878(13) 0.0843(3) 0.47530(11) 0.0174(4) Uani 1 1 d . . . . .
O5 O 0.49273(14) 0.2792(3) 0.54034(11) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.38812(14) -0.0347(3) 0.38415(11) 0.0203(5) Uani 1 1 d . . . . .
O6 O 0.62127(14) 0.4578(3) 0.50734(12) 0.0217(5) Uani 1 1 d . . . . .
O2 O 0.42349(15) 0.3018(3) 0.38128(12) 0.0247(5) Uani 1 1 d . . . . .
O14 O 0.62181(15) -0.1421(3) 0.39367(11) 0.0216(5) Uani 1 1 d . . . . .
O8 O 0.71785(14) 0.1648(3) 0.55019(12) 0.0206(5) Uani 1 1 d . . . . .
O7 O 0.66819(16) 0.3570(3) 0.64759(12) 0.0274(5) Uani 1 1 d . . . . .
O12 O 0.73379(16) -0.4186(3) 0.44653(13) 0.0297(5) Uani 1 1 d . . . . .
O11 O 0.79889(15) -0.0356(3) 0.48000(13) 0.0277(5) Uani 1 1 d . . . . .
O10 O 0.67375(16) 0.1921(3) 0.39970(13) 0.0287(5) Uani 1 1 d . . . . .
O13 O 0.55735(17) -0.4625(3) 0.35784(13) 0.0304(5) Uani 1 1 d . . . . .
Ni1 Ni 0.42439(3) 0.40227(7) 0.16687(3) 0.03420(12) Uani 1 1 d D . . . .
O1 O 0.53712(17) 0.5631(4) 0.19319(14) 0.0384(6) Uani 1 1 d . . . . .
O1W O 0.5049(2) 0.2579(4) 0.25157(15) 0.0529(8) Uani 1 1 d . . . . .
H1WA H 0.561157 0.276438 0.259310 0.079 Uiso 1 1 d R U . . .
H1WB H 0.497387 0.152876 0.239539 0.079 Uiso 1 1 d R U . . .
O2W O 0.32700(19) 0.2152(4) 0.14352(15) 0.0547(9) Uani 1 1 d . . . . .
H2WA H 0.279006 0.248319 0.109366 0.082 Uiso 1 1 d R U . . .
H2WB H 0.310498 0.202697 0.179375 0.082 Uiso 1 1 d R U . . .
O4W O 0.3443(2) 0.5574(4) 0.08804(17) 0.0553(8) Uani 1 1 d G . . . .
H4WA H 0.344978 0.665498 0.088490 0.083 Uiso 1 1 d DG U . . .
H4WB H 0.310731 0.531592 0.044956 0.083 Uiso 1 1 d DG U . . .
O3W O 0.3763(2) 0.5300(6) 0.23448(18) 0.0788(13) Uani 1 1 d G . . . .
H3WA H 0.416894 0.540396 0.276483 0.118 Uiso 1 1 d DG U . . .
H3WB H 0.333492 0.475193 0.241024 0.118 Uiso 1 1 d DG U . . .
N1 N 0.48280(19) 0.3192(4) 0.09656(16) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.4650(2) 0.2168(4) 0.03957(17) 0.0317(7) Uani 1 1 d . . . . .
N3 N 0.67220(19) 0.5936(4) 0.18044(16) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.710286 0.552063 0.163103 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5624(2) 0.3926(4) 0.10569(18) 0.0260(7) Uani 1 1 d . . . . .
C5 C 0.6991(2) 0.7419(4) 0.22867(18) 0.0270(7) Uani 1 1 d . . . . .
H5 H 0.667631 0.735428 0.262804 0.032 Uiso 1 1 calc R U . . .
C1 C 0.5907(2) 0.5222(4) 0.16299(19) 0.0286(8) Uani 1 1 d . . . . .
C3 C 0.5964(2) 0.3342(5) 0.0549(2) 0.0352(9) Uani 1 1 d . . . . .
H3A H 0.651071 0.363843 0.050196 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5316(3) 0.2232(5) 0.0131(2) 0.0372(9) Uani 1 1 d . . . . .
H4 H 0.533402 0.163035 -0.026507 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6689(3) 0.9048(5) 0.1844(2) 0.0403(9) Uani 1 1 d . . . . .
H6A H 0.694644 0.907177 0.147036 0.048 Uiso 1 1 calc R U . . .
H6B H 0.602999 0.904929 0.160923 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6986(3) 1.0618(5) 0.2307(3) 0.0550(12) Uani 1 1 d . . . . .
H7A H 0.669436 1.064469 0.265844 0.066 Uiso 1 1 calc R U . . .
H7B H 0.680048 1.162516 0.200663 0.066 Uiso 1 1 calc R U . . .
H2 H 0.417(3) 0.156(6) 0.025(3) 0.063(15) Uiso 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
Mo4 O4 1.887(2) . ?
Mo4 O9 2.427(2) 3_656 ?
Mo4 O9 1.933(2) . ?
Mo4 O5 2.147(2) . ?
Mo4 O3 1.771(2) . ?
Mo4 O2 1.679(2) . ?
Mo2 O4 2.318(2) 3_656 ?
Mo2 O9 2.223(2) . ?
Mo2 O14 1.935(2) . ?
Mo2 O8 1.973(2) . ?
Mo2 O11 1.714(2) . ?
Mo2 O10 1.689(2) . ?
Mo1 O4 2.248(2) 3_656 ?
Mo1 O5 2.186(2) 3_656 ?
Mo1 O6 2.038(2) 1_545 ?
Mo1 O14 1.911(2) . ?
Mo1 O12 1.711(2) . ?
Mo1 O13 1.690(2) . ?
Mo3 O9 2.261(2) . ?
Mo3 O5 1.892(2) . ?
Mo3 O3 2.232(2) 3_656 ?
Mo3 O6 1.780(2) . ?
Mo3 O8 1.883(2) . ?
Mo3 O7 1.688(2) . ?
Ni1 O1 2.085(3) . ?
Ni1 O1W 2.041(3) . ?
Ni1 O2W 2.052(3) . ?
Ni1 O4W 2.021(3) . ?
Ni1 O3W 2.037(3) . ?
Ni1 N1 2.047(3) . ?
O1 C1 1.247(4) . ?
O1W H1WA 0.8555 . ?
O1W H1WB 0.8559 . ?
O2W H2WA 0.8506 . ?
O2W H2WB 0.8513 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8501 . ?
O3W H3WA 0.8493 . ?
O3W H3WB 0.8508 . ?
N1 N2 1.334(4) . ?
N1 C2 1.331(4) . ?
N2 C4 1.338(5) . ?
N2 H2 0.85(5) . ?
N3 H3 0.8600 . ?
N3 C5 1.470(4) . ?
N3 C1 1.326(4) . ?
C2 C1 1.471(5) . ?
C2 C3 1.388(5) . ?
C5 C5 1.514(6) 2_655 ?
C5 H5 0.9800 . ?
C5 C6 1.528(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.508(6) . ?
C7 C7 1.516(9) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo4 O9 143.02(9) . . ?
O4 Mo4 O9 76.25(8) . 3_656 ?
O4 Mo4 O5 76.38(8) . . ?
O9 Mo4 O9 76.94(8) . 3_656 ?
O9 Mo4 O5 74.35(8) . . ?
O5 Mo4 O9 80.24(7) . 3_656 ?
O3 Mo4 O4 99.87(9) . . ?
O3 Mo4 O9 97.89(9) . . ?
O3 Mo4 O9 76.11(8) . 3_656 ?
O3 Mo4 O5 156.24(9) . . ?
O2 Mo4 O4 103.82(10) . . ?
O2 Mo4 O9 179.54(10) . 3_656 ?
O2 Mo4 O9 103.19(10) . . ?
O2 Mo4 O5 100.22(10) . . ?
O2 Mo4 O3 103.43(10) . . ?
O9 Mo2 O4 72.85(7) . 3_656 ?
O14 Mo2 O4 73.37(8) . 3_656 ?
O14 Mo2 O9 85.38(8) . . ?
O14 Mo2 O8 151.57(9) . . ?
O8 Mo2 O4 83.21(8) . 3_656 ?
O8 Mo2 O9 72.25(8) . . ?
O11 Mo2 O4 89.21(9) . 3_656 ?
O11 Mo2 O9 158.69(10) . . ?
O11 Mo2 O14 100.72(10) . . ?
O11 Mo2 O8 94.73(10) . . ?
O10 Mo2 O4 164.39(10) . 3_656 ?
O10 Mo2 O9 93.77(10) . . ?
O10 Mo2 O14 98.08(10) . . ?
O10 Mo2 O8 100.64(10) . . ?
O10 Mo2 O11 105.41(11) . . ?
O5 Mo1 O4 68.71(7) 3_656 3_656 ?
O6 Mo1 O4 84.40(8) 1_545 3_656 ?
O6 Mo1 O5 78.48(8) 1_545 3_656 ?
O14 Mo1 O4 75.47(8) . 3_656 ?
O14 Mo1 O5 86.40(8) . 3_656 ?
O14 Mo1 O6 158.22(9) . 1_545 ?
O12 Mo1 O4 93.50(10) . 3_656 ?
O12 Mo1 O5 159.73(10) . 3_656 ?
O12 Mo1 O6 90.56(10) . 1_545 ?
O12 Mo1 O14 98.80(10) . . ?
O13 Mo1 O4 160.36(10) . 3_656 ?
O13 Mo1 O5 92.81(10) . 3_656 ?
O13 Mo1 O6 98.79(10) . 1_545 ?
O13 Mo1 O14 97.51(10) . . ?
O13 Mo1 O12 105.79(12) . . ?
O5 Mo3 O9 72.43(8) . . ?
O5 Mo3 O3 82.12(8) . 3_656 ?
O3 Mo3 O9 71.94(8) 3_656 . ?
O6 Mo3 O9 99.01(9) . . ?
O6 Mo3 O5 96.37(9) . . ?
O6 Mo3 O3 170.88(9) . 3_656 ?
O6 Mo3 O8 95.83(9) . . ?
O8 Mo3 O9 72.95(8) . . ?
O8 Mo3 O5 144.64(9) . . ?
O8 Mo3 O3 80.66(8) . 3_656 ?
O7 Mo3 O9 157.07(10) . . ?
O7 Mo3 O5 106.43(10) . . ?
O7 Mo3 O3 85.17(10) . 3_656 ?
O7 Mo3 O6 103.85(11) . . ?
O7 Mo3 O8 102.61(10) . . ?
Mo4 O4 Mo2 112.31(9) . 3_656 ?
Mo4 O4 Mo1 110.29(9) . 3_656 ?
Mo1 O4 Mo2 91.14(8) 3_656 3_656 ?
Mo4 O9 Mo4 103.05(8) . 3_656 ?
Mo4 O9 Mo2 152.77(11) . . ?
Mo4 O9 Mo3 101.78(8) . . ?
Mo2 O9 Mo4 97.58(7) . 3_656 ?
Mo2 O9 Mo3 94.17(8) . . ?
Mo3 O9 Mo4 94.16(7) . 3_656 ?
Mo4 O5 Mo1 103.36(8) . 3_656 ?
Mo3 O5 Mo4 107.47(9) . . ?
Mo3 O5 Mo1 149.03(11) . 3_656 ?
Mo4 O3 Mo3 117.76(10) . 3_656 ?
Mo3 O6 Mo1 172.23(13) . 1_565 ?
Mo1 O14 Mo2 115.96(11) . . ?
Mo3 O8 Mo2 116.72(10) . . ?
O1W Ni1 O1 85.21(12) . . ?
O1W Ni1 O2W 88.53(13) . . ?
O1W Ni1 N1 95.09(12) . . ?
O2W Ni1 O1 171.55(13) . . ?
O4W Ni1 O1 93.45(13) . . ?
O4W Ni1 O1W 176.01(13) . . ?
O4W Ni1 O2W 93.15(13) . . ?
O4W Ni1 O3W 86.43(15) . . ?
O4W Ni1 N1 88.33(13) . . ?
O3W Ni1 O1 91.47(14) . . ?
O3W Ni1 O1W 89.85(15) . . ?
O3W Ni1 O2W 94.19(15) . . ?
O3W Ni1 N1 168.77(16) . . ?
N1 Ni1 O1 78.93(11) . . ?
N1 Ni1 O2W 96.00(12) . . ?
C1 O1 Ni1 112.9(2) . . ?
Ni1 O1W H1WA 110.0 . . ?
Ni1 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 104.0 . . ?
Ni1 O2W H2WA 109.5 . . ?
Ni1 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 104.4 . . ?
Ni1 O4W H4WA 126.4 . . ?
Ni1 O4W H4WB 128.2 . . ?
H4WA O4W H4WB 104.5 . . ?
Ni1 O3W H3WA 111.7 . . ?
Ni1 O3W H3WB 111.2 . . ?
H3WA O3W H3WB 104.5 . . ?
N2 N1 Ni1 140.2(2) . . ?
C2 N1 Ni1 114.1(2) . . ?
C2 N1 N2 105.7(3) . . ?
N1 N2 C4 111.3(3) . . ?
N1 N2 H2 121(3) . . ?
C4 N2 H2 128(3) . . ?
C5 N3 H3 119.2 . . ?
C1 N3 H3 119.2 . . ?
C1 N3 C5 121.7(3) . . ?
N1 C2 C1 114.0(3) . . ?
N1 C2 C3 110.8(3) . . ?
C3 C2 C1 135.0(3) . . ?
N3 C5 C5 111.0(2) . 2_655 ?
N3 C5 H5 108.3 . . ?
N3 C5 C6 109.5(3) . . ?
C5 C5 H5 108.3 2_655 . ?
C5 C5 C6 111.4(2) 2_655 . ?
C6 C5 H5 108.3 . . ?
O1 C1 N3 121.9(3) . . ?
O1 C1 C2 119.1(3) . . ?
N3 C1 C2 119.0(3) . . ?
C2 C3 H3A 127.7 . . ?
C4 C3 C2 104.5(3) . . ?
C4 C3 H3A 127.7 . . ?
N2 C4 C3 107.7(3) . . ?
N2 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.9(3) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 C7 110.1(3) . 2_655 ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C7 C7 H7A 109.6 2_655 . ?
C7 C7 H7B 109.6 2_655 . ?
H7A C7 H7B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mo4 O3 Mo3 -71.41(12) . . . 3_656 ?
O9 Mo4 O4 Mo2 -52.66(18) . . . 3_656 ?
O9 Mo4 O4 Mo2 -8.04(8) 3_656 . . 3_656 ?
O9 Mo4 O4 Mo1 47.39(18) . . . 3_656 ?
O9 Mo4 O4 Mo1 92.02(9) 3_656 . . 3_656 ?
O9 Mo4 O3 Mo3 76.02(12) . . . 3_656 ?
O9 Mo4 O3 Mo3 1.63(9) 3_656 . . 3_656 ?
O9 Mo3 O5 Mo4 -14.63(8) . . . . ?
O9 Mo3 O5 Mo1 171.0(2) . . . 3_656 ?
O9 Mo3 O8 Mo2 17.20(10) . . . . ?
O5 Mo4 O4 Mo2 -91.12(10) . . . 3_656 ?
O5 Mo4 O4 Mo1 8.93(8) . . . 3_656 ?
O5 Mo4 O3 Mo3 7.2(3) . . . 3_656 ?
O5 Mo3 O8 Mo2 29.2(2) . . . . ?
O3 Mo4 O4 Mo2 64.90(11) . . . 3_656 ?
O3 Mo4 O4 Mo1 164.96(10) . . . 3_656 ?
O3 Mo3 O5 Mo4 -88.10(9) 3_656 . . . ?
O3 Mo3 O5 Mo1 97.6(2) 3_656 . . 3_656 ?
O3 Mo3 O8 Mo2 91.04(12) 3_656 . . . ?
O6 Mo3 O5 Mo4 82.83(10) . . . . ?
O6 Mo3 O5 Mo1 -91.5(2) . . . 3_656 ?
O6 Mo3 O8 Mo2 -80.46(12) . . . . ?
O2 Mo4 O4 Mo2 171.49(11) . . . 3_656 ?
O2 Mo4 O4 Mo1 -88.45(11) . . . 3_656 ?
O2 Mo4 O3 Mo3 -178.32(11) . . . 3_656 ?
O8 Mo3 O5 Mo4 -26.7(2) . . . . ?
O8 Mo3 O5 Mo1 158.98(17) . . . 3_656 ?
O7 Mo3 O5 Mo4 -170.66(10) . . . . ?
O7 Mo3 O5 Mo1 15.0(2) . . . 3_656 ?
O7 Mo3 O8 Mo2 173.91(12) . . . . ?
Ni1 O1 C1 N3 -170.4(3) . . . . ?
Ni1 O1 C1 C2 10.4(4) . . . . ?
Ni1 N1 N2 C4 176.2(3) . . . . ?
Ni1 N1 C2 C1 -1.8(4) . . . . ?
Ni1 N1 C2 C3 -178.1(2) . . . . ?
N1 N2 C4 C3 0.4(5) . . . . ?
N1 C2 C1 O1 -6.0(5) . . . . ?
N1 C2 C1 N3 174.7(3) . . . . ?
N1 C2 C3 C4 1.3(4) . . . . ?
N2 N1 C2 C1 175.3(3) . . . . ?
N2 N1 C2 C3 -1.1(4) . . . . ?
N3 C5 C6 C7 -177.4(3) . . . . ?
C2 N1 N2 C4 0.4(4) . . . . ?
C2 C3 C4 N2 -1.0(4) . . . . ?
C5 N3 C1 O1 -9.0(5) . . . . ?
C5 N3 C1 C2 170.2(3) . . . . ?
C5 C5 C6 C7 -54.3(5) 2_655 . . . ?
C5 C6 C7 C7 57.5(6) . . . 2_655 ?
C1 N3 C5 C5 149.4(4) . . . 2_655 ?
C1 N3 C5 C6 -87.3(4) . . . . ?
C1 C2 C3 C4 -174.0(4) . . . . ?
C3 C2 C1 O1 169.1(4) . . . . ?
C3 C2 C1 N3 -10.1(6) . . . . ?

_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 0.250 -0.059 0.250 129.1 40.7 '4 H2O'
2 -0.250 0.059 0.750 129.1 40.8 '4 H2O'

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2375622'
loop_
_audit_author_name
_audit_author_address
'Jingyi Ma'
;Bohai University
China
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Al Mo6 O24), C56 H84 Al Cu8 Mo6 N24 O42'
_chemical_formula_sum            'C56 H84 Al3 Cu8 Mo18 N24 O90'
_chemical_formula_weight         4849.65
_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'
Al Al 0.0645 0.0514 '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                   15.0730(4)
_cell_length_b                   15.3343(4)
_cell_length_c                   17.7621(4)
_cell_angle_alpha                90.3450(10)
_cell_angle_beta                 113.7870(10)
_cell_angle_gamma                105.2450(10)
_cell_volume                     3595.15(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2335
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115469
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_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                11388
_reflns_number_total             12614
_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 (1, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (1, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.034
_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)+(0.0003P)²+9.3426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O6(H6A,H6B), O4W(H4WA,H4WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB)
2.b Ternary CH refined with riding coordinates:
 C23(H23), C24(H24), C5(H5), C6(H6)
2.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C4(H4A,H4B), C25(H25A,H25B), C27(H27A,H27B), C3(H3A,H3B),
 C26(H26A,H26B), C2(H2A,H2B), C1(H1A,H1B)
2.d Aromatic/amide H refined with riding coordinates:
 N9(H9), N10(H10), N12(H12), N11(H11), C13(H13), C14(H14), C16(H16), C15(H15),
 C10(H10A), C19(H19), C20(H20), C9(H9A)
;
_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
Mo6 Mo -0.37607(2) 0.60811(2) -0.08604(2) 0.02140(7) Uani 1 1 d . . . . .
Mo5 Mo -0.55373(2) 0.67181(2) -0.06900(2) 0.02161(7) Uani 1 1 d . . . . .
Mo9 Mo -0.32764(2) 0.75987(2) 0.27888(2) 0.02364(7) Uani 1 1 d . . . . .
Mo4 Mo -0.53675(2) 0.74302(2) 0.11113(2) 0.02574(7) Uani 1 1 d . . . . .
Mo8 Mo -0.15026(2) 0.67657(2) 0.27041(2) 0.02699(7) Uani 1 1 d . . . . .
Mo7 Mo -0.16717(2) 0.60160(2) 0.08978(2) 0.02916(8) Uani 1 1 d . . . . .
Al1 Al -0.35296(7) 0.67393(6) 0.09644(5) 0.01692(18) Uani 1 1 d . . . . .
O37 O -0.25308(16) 0.76122(14) 0.18917(13) 0.0222(5) Uani 1 1 d . . . . .
O27 O -0.44983(16) 0.59145(14) 0.00150(13) 0.0209(4) Uani 1 1 d . . . . .
O40 O -0.27774(16) 0.59399(15) 0.15032(13) 0.0230(5) Uani 1 1 d . . . . .
O38 O -0.26984(16) 0.69202(15) 0.03640(13) 0.0236(5) Uani 1 1 d . . . . .
O22 O -0.42733(16) 0.75657(14) 0.04800(13) 0.0222(5) Uani 1 1 d . . . . .
O30 O -0.29605(17) 0.52816(15) -0.00921(14) 0.0268(5) Uani 1 1 d . . . . .
O36 O -0.25575(17) 0.66903(16) 0.30690(14) 0.0273(5) Uani 1 1 d . . . . .
O20 O -0.60172(16) 0.64848(15) 0.01711(13) 0.0244(5) Uani 1 1 d . . . . .
O23 O -0.41408(18) 0.81876(15) 0.20064(14) 0.0280(5) Uani 1 1 d . . . . .
O26 O -0.42821(16) 0.65662(14) 0.16229(13) 0.0211(5) Uani 1 1 d . . . . .
O29 O -0.45983(18) 0.51373(15) -0.15315(14) 0.0278(5) Uani 1 1 d . . . . .
O39 O -0.44893(17) 0.69422(15) -0.11089(14) 0.0261(5) Uani 1 1 d . . . . .
O35 O -0.09830(17) 0.69013(18) 0.18524(15) 0.0345(6) Uani 1 1 d . . . . .
O21 O -0.64104(18) 0.58229(16) -0.14132(14) 0.0299(5) Uani 1 1 d . . . . .
O25 O -0.2333(2) 0.85459(17) 0.33655(15) 0.0389(6) Uani 1 1 d . . . . .
O28 O -0.28951(19) 0.65009(17) -0.12525(15) 0.0335(6) Uani 1 1 d . . . . .
O18 O -0.5918(2) 0.76528(17) -0.10139(16) 0.0361(6) Uani 1 1 d . . . . .
O24 O -0.3952(2) 0.72365(19) 0.33635(16) 0.0397(6) Uani 1 1 d . . . . .
O34 O -0.0613(2) 0.7693(2) 0.33596(17) 0.0454(7) Uani 1 1 d . . . . .
O17 O -0.5813(2) 0.8293(2) 0.06762(18) 0.0478(7) Uani 1 1 d . . . . .
O19 O -0.6065(2) 0.6959(2) 0.16380(17) 0.0459(7) Uani 1 1 d . . . . .
O32 O -0.1403(2) 0.5065(2) 0.12569(19) 0.0491(7) Uani 1 1 d . . . . .
O33 O -0.1185(2) 0.5833(2) 0.30940(18) 0.0482(7) Uani 1 1 d . . . . .
O31 O -0.0961(2) 0.6390(2) 0.0367(2) 0.0549(8) Uani 1 1 d . . . . .
Mo1 Mo 0.18722(2) 0.93252(2) 0.48846(2) 0.02141(7) Uani 1 1 d . . . . .
Mo2 Mo 0.11538(2) 1.09688(2) 0.38497(2) 0.02187(7) Uani 1 1 d . . . . .
Mo3 Mo -0.07266(2) 1.16504(2) 0.39531(2) 0.02524(7) Uani 1 1 d . . . . .
Cu4 Cu 0.27446(3) 0.42334(3) 0.47065(2) 0.02039(9) Uani 1 1 d . . . . .
Cu3 Cu 0.51231(3) 0.62812(3) 0.51876(2) 0.01995(9) Uani 1 1 d . . . . .
Cu1 Cu 0.28983(3) 0.73808(3) 0.51235(3) 0.02590(9) Uani 1 1 d . . . . .
Cu2 Cu 0.20157(3) 0.64398(3) 0.28598(3) 0.02942(10) Uani 1 1 d . . . . .
Al2 Al 0.000000 1.000000 0.500000 0.0149(2) Uani 1 2 d S . P . .
O13 O -0.03936(16) 1.02659(14) 0.38910(13) 0.0209(4) Uani 1 1 d . . . . .
O8 O 0.02271(15) 0.88818(14) 0.47822(13) 0.0192(4) Uani 1 1 d . . . . .
O11 O 0.13397(15) 1.05334(14) 0.51205(13) 0.0192(4) Uani 1 1 d . . . . .
O9 O 0.12206(17) 0.97387(15) 0.38351(14) 0.0244(5) Uani 1 1 d . . . . .
O14 O 0.06994(17) 1.18911(14) 0.42138(14) 0.0247(5) Uani 1 1 d . . . . .
O6 O 0.62216(17) 0.68904(15) 0.48751(14) 0.0242(5) Uani 1 1 d . . . . .
H6A H 0.597340 0.703950 0.438821 0.036 Uiso 1 1 d R U . . .
H6B H 0.656311 0.739638 0.518491 0.036 Uiso 1 1 d R U . . .
O5 O 0.18333(17) 0.34687(15) 0.36154(14) 0.0258(5) Uani 1 1 d . . . . .
O1 O 0.18298(18) 0.82711(16) 0.45133(16) 0.0300(5) Uani 1 1 d . . . . .
O4 O 0.59100(17) 0.71634(15) 0.61765(14) 0.0256(5) Uani 1 1 d . . . . .
O4W O 0.18911(17) 0.34548(16) 0.51692(15) 0.0285(5) Uani 1 1 d . . . . .
H4WA H 0.159020 0.294071 0.486921 0.043 Uiso 1 1 d R U . . .
H4WB H 0.226423 0.333238 0.563821 0.043 Uiso 1 1 d R U . . .
O41 O 0.19250(16) 0.91048(15) 0.59625(14) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.41588(17) 0.83473(17) 0.58492(15) 0.0302(5) Uani 1 1 d . . . . .
O16 O -0.0642(2) 1.26992(17) 0.43422(19) 0.0425(7) Uani 1 1 d . . . . .
O1W O 0.2648(2) 0.72643(19) 0.61166(17) 0.0394(6) Uani 1 1 d . . . . .
H1WA H 0.207284 0.733610 0.601693 0.059 Uiso 1 1 d R U . . .
H1WB H 0.306924 0.770219 0.648923 0.059 Uiso 1 1 d R U . . .
O12 O 0.0626(2) 1.09608(17) 0.28054(16) 0.0381(6) Uani 1 1 d . . . . .
O3 O 0.0986(2) 0.52518(17) 0.22274(17) 0.0410(6) Uani 1 1 d . . . . .
O7 O 0.30797(18) 0.99871(18) 0.51759(18) 0.0395(6) Uani 1 1 d . . . . .
O10 O 0.24055(19) 1.15671(16) 0.41974(17) 0.0348(6) Uani 1 1 d . . . . .
O3W O 0.1145(2) 0.75202(19) 0.27126(18) 0.0434(7) Uani 1 1 d . . . . .
H3WA H 0.051049 0.725922 0.246994 0.065 Uiso 1 1 d R U . . .
H3WB H 0.123763 0.773697 0.318949 0.065 Uiso 1 1 d R U . . .
O15 O -0.1225(2) 1.1623(2) 0.29070(18) 0.0509(8) Uani 1 1 d . . . . .
O2W O 0.2170(2) 0.6631(2) 0.18255(18) 0.0496(7) Uani 1 1 d . . . . .
H2WA H 0.272086 0.654194 0.187052 0.074 Uiso 1 1 d R U . . .
H2WB H 0.224349 0.719122 0.175683 0.074 Uiso 1 1 d R U . . .
N8 N 0.42905(19) 0.58316(17) 0.57731(16) 0.0203(5) Uani 1 1 d . . . . .
N5 N 0.34965(19) 0.51182(18) 0.56936(16) 0.0213(6) Uani 1 1 d . . . . .
N6 N 0.3490(2) 0.47938(17) 0.40584(16) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.3544(2) 0.76080(19) 0.43517(17) 0.0255(6) Uani 1 1 d . . . . .
N7 N 0.4296(2) 0.55085(18) 0.41517(16) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.3305(2) 0.73390(19) 0.35551(18) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.1855(2) 0.62552(19) 0.4531(2) 0.0308(7) Uani 1 1 d . . . . .
N4 N 0.1617(2) 0.59790(19) 0.37333(19) 0.0296(6) Uani 1 1 d . . . . .
N9 N 0.5774(2) 0.78006(19) 0.72530(17) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.547711 0.773714 0.758190 0.034 Uiso 1 1 calc R U . . .
N10 N 0.5732(2) 0.9088(2) 0.59826(18) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.611529 0.925981 0.572782 0.036 Uiso 1 1 calc R U . . .
N12 N 0.1565(2) 0.3339(2) 0.22622(18) 0.0318(7) Uani 1 1 d . . . . .
H12 H 0.186472 0.344629 0.193638 0.038 Uiso 1 1 calc R U . . .
N11 N -0.0030(2) 0.3947(2) 0.2380(2) 0.0366(7) Uani 1 1 d . . . . .
H11 H -0.035882 0.370985 0.266272 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4610(2) 0.6345(2) 0.65085(19) 0.0205(6) Uani 1 1 d . . . . .
C13 C 0.3531(3) 0.4918(2) 0.2820(2) 0.0289(7) Uani 1 1 d . . . . .
H13 H 0.336847 0.482166 0.225658 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4326(3) 0.5579(2) 0.3410(2) 0.0300(8) Uani 1 1 d . . . . .
H14 H 0.481379 0.601195 0.330883 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4452(2) 0.8245(2) 0.4667(2) 0.0256(7) Uani 1 1 d . . . . .
C11 C 0.2097(2) 0.3695(2) 0.3043(2) 0.0229(7) Uani 1 1 d . . . . .
C18 C 0.5480(2) 0.7137(2) 0.66620(19) 0.0228(7) Uani 1 1 d . . . . .
C12 C 0.3034(2) 0.4435(2) 0.32520(19) 0.0216(7) Uani 1 1 d . . . . .
C16 C 0.4018(3) 0.5959(2) 0.6909(2) 0.0269(7) Uani 1 1 d . . . . .
H16 H 0.407008 0.616723 0.742238 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3333(3) 0.5200(2) 0.6380(2) 0.0262(7) Uani 1 1 d . . . . .
H15 H 0.282526 0.479518 0.648026 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1271(3) 0.5616(3) 0.4790(3) 0.0367(9) Uani 1 1 d . . . . .
H10A H 0.128623 0.564452 0.531853 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4794(3) 0.8586(2) 0.5543(2) 0.0262(7) Uani 1 1 d . . . . .
C8 C 0.0879(3) 0.5175(2) 0.3499(2) 0.0328(8) Uani 1 1 d . . . . .
C19 C 0.4083(3) 0.7806(3) 0.3388(2) 0.0323(8) Uani 1 1 d . . . . .
H19 H 0.411271 0.774589 0.287786 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6168(3) 0.9375(2) 0.6877(2) 0.0307(8) Uani 1 1 d . . . . .
H23 H 0.564052 0.948530 0.702114 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0586(3) 0.4783(2) 0.2652(2) 0.0339(8) Uani 1 1 d . . . . .
C24 C 0.6580(3) 0.8647(2) 0.7388(2) 0.0312(8) Uani 1 1 d . . . . .
H24 H 0.708437 0.851400 0.722535 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4828(3) 0.8384(3) 0.4075(2) 0.0327(8) Uani 1 1 d . . . . .
H20 H 0.544174 0.877693 0.412750 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7021(3) 1.0265(3) 0.7091(3) 0.0404(9) Uani 1 1 d . . . . .
H28A H 0.753600 1.016824 0.693211 0.048 Uiso 1 1 calc R U . . .
H28B H 0.675366 1.072397 0.677830 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0195(3) 0.3396(2) 0.1641(2) 0.0395(9) Uani 1 1 d . . . . .
H5 H -0.001855 0.379988 0.126524 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0649(3) 0.4918(2) 0.4158(3) 0.0390(9) Uani 1 1 d . . . . .
H9A H 0.018020 0.439216 0.417192 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0500(3) 0.2773(2) 0.1895(2) 0.0339(8) Uani 1 1 d . . . . .
H6 H 0.036716 0.240772 0.230899 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0334(3) 0.2137(3) 0.1157(3) 0.0490(11) Uani 1 1 d . . . . .
H4A H 0.075659 0.173254 0.134525 0.059 Uiso 1 1 calc R U . . .
H4B H 0.052582 0.249172 0.076747 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7084(4) 0.8991(3) 0.8317(2) 0.0532(12) Uani 1 1 d . . . . .
H25A H 0.657429 0.906693 0.849254 0.064 Uiso 1 1 calc R U . . .
H25B H 0.737714 0.853992 0.862300 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7499(4) 1.0605(3) 0.8015(3) 0.0617(14) Uani 1 1 d . . . . .
H27A H 0.804713 1.116069 0.813504 0.074 Uiso 1 1 calc R U . . .
H27B H 0.699658 1.074105 0.816932 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1304(3) 0.2825(3) 0.1192(3) 0.0562(13) Uani 1 1 d . . . . .
H3A H -0.150577 0.247052 0.157735 0.067 Uiso 1 1 calc R U . . .
H3B H -0.172999 0.322647 0.099551 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7903(4) 0.9888(3) 0.8517(3) 0.0718(17) Uani 1 1 d . . . . .
H26A H 0.844985 0.979667 0.840003 0.086 Uiso 1 1 calc R U . . .
H26B H 0.817511 1.010152 0.910325 0.086 Uiso 1 1 calc R U . . .
C2 C -0.0785(4) 0.1575(3) 0.0726(3) 0.0687(15) Uani 1 1 d . . . . .
H2A H -0.089189 0.119001 0.024350 0.082 Uiso 1 1 calc R U . . .
H2B H -0.095993 0.118347 0.110278 0.082 Uiso 1 1 calc R U . . .
C1 C -0.1458(4) 0.2189(4) 0.0463(3) 0.0748(17) Uani 1 1 d . . . . .
H1A H -0.215982 0.182079 0.020260 0.090 Uiso 1 1 calc R U . . .
H1B H -0.131399 0.254782 0.005569 0.090 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
Mo6 O27 2.229(2) . ?
Mo6 O38 2.241(2) . ?
Mo6 O30 2.071(2) . ?
Mo6 O29 1.707(2) . ?
Mo6 O39 1.877(2) . ?
Mo6 O28 1.702(2) . ?
Mo5 O27 2.234(2) . ?
Mo5 O22 2.260(2) . ?
Mo5 O20 1.937(2) . ?
Mo5 O39 1.958(2) . ?
Mo5 O21 1.712(2) . ?
Mo5 O18 1.700(2) . ?
Mo9 O37 2.288(2) . ?
Mo9 O36 1.931(2) . ?
Mo9 O23 1.902(2) . ?
Mo9 O26 2.293(2) . ?
Mo9 O25 1.703(2) . ?
Mo9 O24 1.714(2) . ?
Mo4 O22 2.310(2) . ?
Mo4 O20 1.938(2) . ?
Mo4 O23 1.942(2) . ?
Mo4 O26 2.283(2) . ?
Mo4 O17 1.690(3) . ?
Mo4 O19 1.705(3) . ?
Mo8 O37 2.334(2) . ?
Mo8 O40 2.286(2) . ?
Mo8 O36 1.923(2) . ?
Mo8 O35 1.954(3) . ?
Mo8 O34 1.701(3) . ?
Mo8 O33 1.690(3) . ?
Mo7 O40 2.301(2) . ?
Mo7 O38 2.275(2) . ?
Mo7 O30 2.050(2) . ?
Mo7 O35 1.899(2) . ?
Mo7 O32 1.677(3) . ?
Mo7 O31 1.692(3) . ?
Al1 O37 1.919(2) . ?
Al1 O27 1.895(2) . ?
Al1 O40 1.890(2) . ?
Al1 O38 1.919(2) . ?
Al1 O22 1.893(2) . ?
Al1 O26 1.908(2) . ?
Mo1 O8 2.322(2) . ?
Mo1 O11 2.301(2) . ?
Mo1 O9 1.925(2) . ?
Mo1 O1 1.718(2) . ?
Mo1 O41 1.920(2) . ?
Mo1 O7 1.695(2) . ?
Mo2 O13 2.329(2) . ?
Mo2 O11 2.286(2) . ?
Mo2 O9 1.916(2) . ?
Mo2 O14 1.935(2) . ?
Mo2 O12 1.696(3) . ?
Mo2 O10 1.710(2) . ?
Mo3 O13 2.318(2) . ?
Mo3 O8 2.293(2) 2_576 ?
Mo3 O14 1.936(2) . ?
Mo3 O41 1.936(2) 2_576 ?
Mo3 O16 1.699(3) . ?
Mo3 O15 1.696(3) . ?
Cu4 O5 1.999(2) . ?
Cu4 O4W 1.953(2) . ?
Cu4 N5 1.939(3) . ?
Cu4 N6 1.968(3) . ?
Cu3 O6 1.964(2) . ?
Cu3 O4 1.941(2) . ?
Cu3 N8 1.933(3) . ?
Cu3 N7 1.921(3) . ?
Cu1 O1 2.323(2) . ?
Cu1 O2 1.997(2) . ?
Cu1 O1W 1.947(3) . ?
Cu1 N1 1.962(3) . ?
Cu1 N2 1.943(3) . ?
Cu2 O3 2.018(3) . ?
Cu2 O3W 2.326(3) . ?
Cu2 O2W 1.957(3) . ?
Cu2 N3 1.959(3) . ?
Cu2 N4 1.952(3) . ?
Al2 O13 1.895(2) 2_576 ?
Al2 O13 1.895(2) . ?
Al2 O8 1.901(2) 2_576 ?
Al2 O8 1.901(2) . ?
Al2 O11 1.890(2) 2_576 ?
Al2 O11 1.890(2) . ?
O6 H6A 0.8524 . ?
O6 H6B 0.8521 . ?
O5 C11 1.254(4) . ?
O4 C18 1.265(4) . ?
O4W H4WA 0.8503 . ?
O4W H4WB 0.8514 . ?
O2 C22 1.259(4) . ?
O1W H1WA 0.8496 . ?
O1W H1WB 0.8506 . ?
O3 C7 1.263(5) . ?
O3W H3WA 0.8508 . ?
O3W H3WB 0.8508 . ?
O2W H2WA 0.8494 . ?
O2W H2WB 0.8520 . ?
N8 N5 1.350(4) . ?
N8 C17 1.356(4) . ?
N5 C15 1.348(4) . ?
N6 N7 1.356(4) . ?
N6 C12 1.351(4) . ?
N1 N3 1.344(4) . ?
N1 C21 1.347(4) . ?
N7 C14 1.340(4) . ?
N3 C19 1.349(5) . ?
N2 N4 1.349(4) . ?
N2 C10 1.351(5) . ?
N4 C8 1.352(4) . ?
N9 H9 0.8600 . ?
N9 C18 1.308(4) . ?
N9 C24 1.467(4) . ?
N10 H10 0.8600 . ?
N10 C22 1.316(4) . ?
N10 C23 1.466(4) . ?
N12 H12 0.8600 . ?
N12 C11 1.314(4) . ?
N12 C6 1.473(4) . ?
N11 H11 0.8600 . ?
N11 C7 1.320(5) . ?
N11 C5 1.453(5) . ?
C17 C18 1.462(4) . ?
C17 C16 1.376(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C13 C12 1.370(5) . ?
C14 H14 0.9300 . ?
C21 C22 1.470(5) . ?
C21 C20 1.374(5) . ?
C11 C12 1.466(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C10 H10A 0.9300 . ?
C10 C9 1.376(6) . ?
C8 C7 1.461(6) . ?
C8 C9 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.541(5) . ?
C23 C28 1.528(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.531(5) . ?
C20 H20 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.524(6) . ?
C5 H5 0.9800 . ?
C5 C6 1.538(6) . ?
C5 C3 1.531(5) . ?
C9 H9A 0.9300 . ?
C6 H6 0.9800 . ?
C6 C4 1.524(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.537(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.514(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.516(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C1 1.519(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.503(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O27 Mo6 O38 69.88(8) . . ?
O30 Mo6 O27 81.46(9) . . ?
O30 Mo6 O38 71.20(8) . . ?
O29 Mo6 O27 94.81(9) . . ?
O29 Mo6 O38 157.49(10) . . ?
O29 Mo6 O30 90.73(10) . . ?
O29 Mo6 O39 103.08(11) . . ?
O39 Mo6 O27 76.35(9) . . ?
O39 Mo6 O38 89.58(9) . . ?
O39 Mo6 O30 154.65(9) . . ?
O28 Mo6 O27 159.72(10) . . ?
O28 Mo6 O38 90.11(10) . . ?
O28 Mo6 O30 95.53(11) . . ?
O28 Mo6 O29 105.31(11) . . ?
O28 Mo6 O39 101.03(11) . . ?
O27 Mo5 O22 69.15(8) . . ?
O20 Mo5 O27 82.70(9) . . ?
O20 Mo5 O22 74.29(8) . . ?
O20 Mo5 O39 153.21(9) . . ?
O39 Mo5 O27 74.71(9) . . ?
O39 Mo5 O22 84.20(9) . . ?
O21 Mo5 O27 95.43(10) . . ?
O21 Mo5 O22 163.26(10) . . ?
O21 Mo5 O20 97.96(10) . . ?
O21 Mo5 O39 98.33(10) . . ?
O18 Mo5 O27 158.06(11) . . ?
O18 Mo5 O22 90.56(11) . . ?
O18 Mo5 O20 100.28(11) . . ?
O18 Mo5 O39 95.63(11) . . ?
O18 Mo5 O21 105.57(12) . . ?
O37 Mo9 O26 67.72(7) . . ?
O36 Mo9 O37 73.45(9) . . ?
O36 Mo9 O26 81.89(9) . . ?
O23 Mo9 O37 85.90(9) . . ?
O23 Mo9 O36 151.94(9) . . ?
O23 Mo9 O26 72.65(9) . . ?
O25 Mo9 O37 89.68(11) . . ?
O25 Mo9 O36 100.42(12) . . ?
O25 Mo9 O23 98.20(12) . . ?
O25 Mo9 O26 155.82(11) . . ?
O25 Mo9 O24 105.55(13) . . ?
O24 Mo9 O37 162.34(11) . . ?
O24 Mo9 O36 94.65(12) . . ?
O24 Mo9 O23 100.36(12) . . ?
O24 Mo9 O26 98.19(11) . . ?
O20 Mo4 O22 73.13(8) . . ?
O20 Mo4 O23 149.61(10) . . ?
O20 Mo4 O26 83.00(9) . . ?
O23 Mo4 O22 81.17(9) . . ?
O23 Mo4 O26 72.21(9) . . ?
O26 Mo4 O22 67.54(7) . . ?
O17 Mo4 O22 94.14(12) . . ?
O17 Mo4 O20 101.19(12) . . ?
O17 Mo4 O23 96.51(12) . . ?
O17 Mo4 O26 159.40(12) . . ?
O17 Mo4 O19 106.52(15) . . ?
O19 Mo4 O22 158.66(12) . . ?
O19 Mo4 O20 97.13(11) . . ?
O19 Mo4 O23 101.27(12) . . ?
O19 Mo4 O26 92.80(12) . . ?
O40 Mo8 O37 66.75(7) . . ?
O36 Mo8 O37 72.52(9) . . ?
O36 Mo8 O40 85.18(9) . . ?
O36 Mo8 O35 151.94(10) . . ?
O35 Mo8 O37 82.69(10) . . ?
O35 Mo8 O40 72.86(9) . . ?
O34 Mo8 O37 94.04(12) . . ?
O34 Mo8 O40 158.28(12) . . ?
O34 Mo8 O36 99.06(12) . . ?
O34 Mo8 O35 95.53(12) . . ?
O33 Mo8 O37 157.68(12) . . ?
O33 Mo8 O40 93.17(12) . . ?
O33 Mo8 O36 97.14(13) . . ?
O33 Mo8 O35 101.24(13) . . ?
O33 Mo8 O34 107.29(15) . . ?
O38 Mo7 O40 67.75(8) . . ?
O30 Mo7 O40 82.79(8) . . ?
O30 Mo7 O38 70.86(8) . . ?
O35 Mo7 O40 73.46(9) . . ?
O35 Mo7 O38 86.13(10) . . ?
O35 Mo7 O30 151.91(10) . . ?
O32 Mo7 O40 92.71(12) . . ?
O32 Mo7 O38 154.92(12) . . ?
O32 Mo7 O30 91.92(12) . . ?
O32 Mo7 O35 103.78(13) . . ?
O32 Mo7 O31 106.09(17) . . ?
O31 Mo7 O40 161.17(13) . . ?
O31 Mo7 O38 94.37(13) . . ?
O31 Mo7 O30 97.24(12) . . ?
O31 Mo7 O35 100.48(13) . . ?
O27 Al1 O37 177.28(10) . . ?
O27 Al1 O38 84.32(10) . . ?
O27 Al1 O26 98.53(10) . . ?
O40 Al1 O37 83.69(10) . . ?
O40 Al1 O27 97.75(10) . . ?
O40 Al1 O38 84.06(10) . . ?
O40 Al1 O22 176.99(10) . . ?
O40 Al1 O26 93.41(10) . . ?
O38 Al1 O37 93.56(10) . . ?
O22 Al1 O37 94.01(10) . . ?
O22 Al1 O27 84.63(10) . . ?
O22 Al1 O38 98.05(10) . . ?
O22 Al1 O26 84.38(10) . . ?
O26 Al1 O37 83.66(10) . . ?
O26 Al1 O38 176.44(10) . . ?
Mo9 O37 Mo8 91.29(8) . . ?
Al1 O37 Mo9 104.17(10) . . ?
Al1 O37 Mo8 103.38(10) . . ?
Mo6 O27 Mo5 91.63(8) . . ?
Al1 O27 Mo6 103.34(10) . . ?
Al1 O27 Mo5 103.56(10) . . ?
Mo8 O40 Mo7 91.65(8) . . ?
Al1 O40 Mo8 106.13(10) . . ?
Al1 O40 Mo7 104.10(10) . . ?
Mo6 O38 Mo7 99.67(9) . . ?
Al1 O38 Mo6 102.11(10) . . ?
Al1 O38 Mo7 104.09(10) . . ?
Mo5 O22 Mo4 91.10(8) . . ?
Al1 O22 Mo5 102.64(9) . . ?
Al1 O22 Mo4 103.68(10) . . ?
Mo7 O30 Mo6 113.74(11) . . ?
Mo8 O36 Mo9 118.06(11) . . ?
Mo5 O20 Mo4 114.70(11) . . ?
Mo9 O23 Mo4 118.06(12) . . ?
Mo4 O26 Mo9 92.16(8) . . ?
Al1 O26 Mo9 104.36(9) . . ?
Al1 O26 Mo4 104.18(10) . . ?
Mo6 O39 Mo5 113.13(11) . . ?
Mo7 O35 Mo8 117.23(12) . . ?
O11 Mo1 O8 67.06(7) . . ?
O9 Mo1 O8 81.80(8) . . ?
O9 Mo1 O11 71.90(8) . . ?
O1 Mo1 O8 95.13(9) . . ?
O1 Mo1 O11 160.27(9) . . ?
O1 Mo1 O9 98.08(11) . . ?
O1 Mo1 O41 100.58(11) . . ?
O41 Mo1 O8 71.61(8) . . ?
O41 Mo1 O11 82.35(9) . . ?
O41 Mo1 O9 148.61(9) . . ?
O7 Mo1 O8 158.26(11) . . ?
O7 Mo1 O11 92.71(10) . . ?
O7 Mo1 O9 100.00(12) . . ?
O7 Mo1 O1 105.97(12) . . ?
O7 Mo1 O41 98.84(12) . . ?
O11 Mo2 O13 67.57(7) . . ?
O9 Mo2 O13 81.74(9) . . ?
O9 Mo2 O11 72.42(8) . . ?
O9 Mo2 O14 148.39(9) . . ?
O14 Mo2 O13 71.55(8) . . ?
O14 Mo2 O11 81.77(9) . . ?
O12 Mo2 O13 93.39(11) . . ?
O12 Mo2 O11 158.73(11) . . ?
O12 Mo2 O9 96.31(11) . . ?
O12 Mo2 O14 101.73(11) . . ?
O12 Mo2 O10 106.82(13) . . ?
O10 Mo2 O13 158.96(10) . . ?
O10 Mo2 O11 93.28(10) . . ?
O10 Mo2 O9 101.32(11) . . ?
O10 Mo2 O14 98.03(11) . . ?
O8 Mo3 O13 67.93(7) 2_576 . ?
O14 Mo3 O13 71.78(8) . . ?
O14 Mo3 O8 81.52(8) . 2_576 ?
O41 Mo3 O13 82.70(9) 2_576 . ?
O41 Mo3 O8 72.01(8) 2_576 2_576 ?
O41 Mo3 O14 148.65(9) 2_576 . ?
O16 Mo3 O13 159.58(11) . . ?
O16 Mo3 O8 94.40(12) . 2_576 ?
O16 Mo3 O14 96.33(11) . . ?
O16 Mo3 O41 102.06(11) . 2_576 ?
O15 Mo3 O13 92.57(13) . . ?
O15 Mo3 O8 158.63(12) . 2_576 ?
O15 Mo3 O14 101.19(13) . . ?
O15 Mo3 O41 97.76(12) . 2_576 ?
O15 Mo3 O16 106.25(15) . . ?
O4W Cu4 O5 87.24(10) . . ?
O4W Cu4 N6 167.80(10) . . ?
N5 Cu4 O5 170.33(11) . . ?
N5 Cu4 O4W 94.28(10) . . ?
N5 Cu4 N6 97.59(11) . . ?
N6 Cu4 O5 81.53(10) . . ?
O4 Cu3 O6 83.08(9) . . ?
N8 Cu3 O6 165.41(10) . . ?
N8 Cu3 O4 83.00(10) . . ?
N7 Cu3 O6 95.66(10) . . ?
N7 Cu3 O4 174.07(11) . . ?
N7 Cu3 N8 98.63(11) . . ?
O2 Cu1 O1 100.20(9) . . ?
O1W Cu1 O1 96.64(10) . . ?
O1W Cu1 O2 84.71(11) . . ?
O1W Cu1 N1 164.03(12) . . ?
N1 Cu1 O1 93.26(10) . . ?
N1 Cu1 O2 81.21(11) . . ?
N2 Cu1 O1 92.83(11) . . ?
N2 Cu1 O2 166.96(12) . . ?
N2 Cu1 O1W 93.39(13) . . ?
N2 Cu1 N1 98.63(12) . . ?
O3 Cu2 O3W 107.24(11) . . ?
O2W Cu2 O3 85.11(12) . . ?
O2W Cu2 O3W 93.37(13) . . ?
O2W Cu2 N3 94.62(12) . . ?
N3 Cu2 O3 161.34(12) . . ?
N3 Cu2 O3W 91.40(11) . . ?
N4 Cu2 O3 81.07(12) . . ?
N4 Cu2 O3W 90.34(11) . . ?
N4 Cu2 O2W 166.17(12) . . ?
N4 Cu2 N3 98.60(12) . . ?
O13 Al2 O13 180.00(5) . 2_576 ?
O13 Al2 O8 85.47(9) 2_576 . ?
O13 Al2 O8 85.47(9) . 2_576 ?
O13 Al2 O8 94.53(9) 2_576 2_576 ?
O13 Al2 O8 94.53(9) . . ?
O8 Al2 O8 180.0 2_576 . ?
O11 Al2 O13 85.36(9) . . ?
O11 Al2 O13 94.64(9) 2_576 . ?
O11 Al2 O13 94.64(9) . 2_576 ?
O11 Al2 O13 85.36(9) 2_576 2_576 ?
O11 Al2 O8 95.31(9) . 2_576 ?
O11 Al2 O8 95.31(9) 2_576 . ?
O11 Al2 O8 84.70(9) . . ?
O11 Al2 O8 84.69(9) 2_576 2_576 ?
O11 Al2 O11 180.0 . 2_576 ?
Mo3 O13 Mo2 91.79(7) . . ?
Al2 O13 Mo2 102.65(9) . . ?
Al2 O13 Mo3 102.94(9) . . ?
Mo3 O8 Mo1 92.06(7) 2_576 . ?
Al2 O8 Mo1 103.55(9) . . ?
Al2 O8 Mo3 103.66(9) . 2_576 ?
Mo2 O11 Mo1 91.46(7) . . ?
Al2 O11 Mo1 104.69(9) . . ?
Al2 O11 Mo2 104.42(9) . . ?
Mo2 O9 Mo1 117.56(11) . . ?
Mo2 O14 Mo3 119.10(11) . . ?
Cu3 O6 H6A 109.8 . . ?
Cu3 O6 H6B 109.4 . . ?
H6A O6 H6B 104.3 . . ?
C11 O5 Cu4 113.8(2) . . ?
Mo1 O1 Cu1 129.01(13) . . ?
C18 O4 Cu3 113.4(2) . . ?
Cu4 O4W H4WA 109.4 . . ?
Cu4 O4W H4WB 109.4 . . ?
H4WA O4W H4WB 104.4 . . ?
Mo1 O41 Mo3 119.01(11) . 2_576 ?
C22 O2 Cu1 114.1(2) . . ?
Cu1 O1W H1WA 109.6 . . ?
Cu1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.6 . . ?
C7 O3 Cu2 113.6(2) . . ?
Cu2 O3W H3WA 109.4 . . ?
Cu2 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.4 . . ?
Cu2 O2W H2WA 109.5 . . ?
Cu2 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 104.6 . . ?
N5 N8 Cu3 138.9(2) . . ?
N5 N8 C17 108.1(2) . . ?
C17 N8 Cu3 112.8(2) . . ?
N8 N5 Cu4 122.6(2) . . ?
C15 N5 Cu4 130.1(2) . . ?
C15 N5 N8 107.1(3) . . ?
N7 N6 Cu4 138.9(2) . . ?
C12 N6 Cu4 113.4(2) . . ?
C12 N6 N7 107.3(3) . . ?
N3 N1 Cu1 137.4(2) . . ?
N3 N1 C21 108.5(3) . . ?
C21 N1 Cu1 114.0(2) . . ?
N6 N7 Cu3 122.0(2) . . ?
C14 N7 Cu3 129.9(2) . . ?
C14 N7 N6 107.9(3) . . ?
N1 N3 Cu2 121.4(2) . . ?
N1 N3 C19 107.0(3) . . ?
C19 N3 Cu2 131.6(2) . . ?
N4 N2 Cu1 121.8(2) . . ?
N4 N2 C10 107.7(3) . . ?
C10 N2 Cu1 130.5(3) . . ?
N2 N4 Cu2 137.4(2) . . ?
N2 N4 C8 108.0(3) . . ?
C8 N4 Cu2 114.6(3) . . ?
C18 N9 H9 118.1 . . ?
C18 N9 C24 123.8(3) . . ?
C24 N9 H9 118.1 . . ?
C22 N10 H10 117.8 . . ?
C22 N10 C23 124.4(3) . . ?
C23 N10 H10 117.8 . . ?
C11 N12 H12 117.0 . . ?
C11 N12 C6 125.9(3) . . ?
C6 N12 H12 117.0 . . ?
C7 N11 H11 117.4 . . ?
C7 N11 C5 125.2(4) . . ?
C5 N11 H11 117.4 . . ?
N8 C17 C18 112.7(3) . . ?
N8 C17 C16 109.6(3) . . ?
C16 C17 C18 137.7(3) . . ?
C14 C13 H13 127.9 . . ?
C12 C13 H13 127.9 . . ?
C12 C13 C14 104.3(3) . . ?
N7 C14 C13 110.2(3) . . ?
N7 C14 H14 124.9 . . ?
C13 C14 H14 124.9 . . ?
N1 C21 C22 113.2(3) . . ?
N1 C21 C20 110.0(3) . . ?
C20 C21 C22 136.8(3) . . ?
O5 C11 N12 124.1(3) . . ?
O5 C11 C12 117.8(3) . . ?
N12 C11 C12 118.0(3) . . ?
O4 C18 N9 121.7(3) . . ?
O4 C18 C17 116.8(3) . . ?
N9 C18 C17 121.4(3) . . ?
N6 C12 C13 110.3(3) . . ?
N6 C12 C11 113.5(3) . . ?
C13 C12 C11 135.9(3) . . ?
C17 C16 H16 127.8 . . ?
C15 C16 C17 104.4(3) . . ?
C15 C16 H16 127.8 . . ?
N5 C15 C16 110.8(3) . . ?
N5 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
N2 C10 H10A 124.9 . . ?
N2 C10 C9 110.1(4) . . ?
C9 C10 H10A 124.9 . . ?
O2 C22 N10 122.5(3) . . ?
O2 C22 C21 116.7(3) . . ?
N10 C22 C21 120.7(3) . . ?
N4 C8 C7 113.2(3) . . ?
N4 C8 C9 109.8(3) . . ?
C9 C8 C7 136.9(3) . . ?
N3 C19 H19 124.6 . . ?
N3 C19 C20 110.7(3) . . ?
C20 C19 H19 124.6 . . ?
N10 C23 H23 108.7 . . ?
N10 C23 C24 112.1(3) . . ?
N10 C23 C28 108.9(3) . . ?
C24 C23 H23 108.7 . . ?
C28 C23 H23 108.7 . . ?
C28 C23 C24 109.7(3) . . ?
O3 C7 N11 122.9(4) . . ?
O3 C7 C8 117.4(3) . . ?
N11 C7 C8 119.5(4) . . ?
N9 C24 C23 111.9(3) . . ?
N9 C24 H24 108.9 . . ?
N9 C24 C25 107.6(3) . . ?
C23 C24 H24 108.9 . . ?
C25 C24 C23 110.7(3) . . ?
C25 C24 H24 108.9 . . ?
C21 C20 C19 103.8(3) . . ?
C21 C20 H20 128.1 . . ?
C19 C20 H20 128.1 . . ?
C23 C28 H28A 109.3 . . ?
C23 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 C23 111.4(3) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
N11 C5 H5 108.9 . . ?
N11 C5 C6 108.8(3) . . ?
N11 C5 C3 111.0(4) . . ?
C6 C5 H5 108.9 . . ?
C3 C5 H5 108.9 . . ?
C3 C5 C6 110.3(3) . . ?
C10 C9 C8 104.3(3) . . ?
C10 C9 H9A 127.8 . . ?
C8 C9 H9A 127.8 . . ?
N12 C6 C5 109.2(3) . . ?
N12 C6 H6 109.1 . . ?
N12 C6 C4 108.4(3) . . ?
C5 C6 H6 109.1 . . ?
C4 C6 C5 112.0(3) . . ?
C4 C6 H6 109.1 . . ?
C6 C4 H4A 109.7 . . ?
C6 C4 H4B 109.7 . . ?
C6 C4 C2 109.9(4) . . ?
H4A C4 H4B 108.2 . . ?
C2 C4 H4A 109.7 . . ?
C2 C4 H4B 109.7 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 111.7(4) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C27 C28 110.2(4) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C5 C3 H3A 109.5 . . ?
C5 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C1 C3 C5 110.9(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C25 C26 C27 111.5(4) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 C4 110.6(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C1 H1A 109.2 . . ?
C3 C1 H1B 109.2 . . ?
C2 C1 C3 111.9(4) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?

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
O37 Al1 O40 Mo8 1.85(10) . . . . ?
O37 Al1 O40 Mo7 -94.09(10) . . . . ?
O37 Al1 O22 Mo5 178.77(9) . . . . ?
O37 Al1 O22 Mo4 -86.94(10) . . . . ?
O27 Mo6 O39 Mo5 -17.54(10) . . . . ?
O27 Al1 O40 Mo8 179.53(10) . . . . ?
O27 Al1 O40 Mo7 83.59(10) . . . . ?
O27 Al1 O22 Mo5 1.13(10) . . . . ?
O27 Al1 O22 Mo4 95.42(10) . . . . ?
O40 Mo7 O35 Mo8 19.40(12) . . . . ?
O40 Al1 O27 Mo6 -88.00(10) . . . . ?
O40 Al1 O27 Mo5 176.99(9) . . . . ?
O38 Mo6 O39 Mo5 -86.92(11) . . . . ?
O38 Mo7 O35 Mo8 87.33(14) . . . . ?
O38 Al1 O27 Mo6 -4.81(10) . . . . ?
O38 Al1 O27 Mo5 -99.81(10) . . . . ?
O38 Al1 O40 Mo8 96.11(10) . . . . ?
O38 Al1 O40 Mo7 0.17(9) . . . . ?
O38 Al1 O22 Mo5 84.60(10) . . . . ?
O38 Al1 O22 Mo4 178.89(9) . . . . ?
O22 Al1 O27 Mo6 93.86(10) . . . . ?
O22 Al1 O27 Mo5 -1.14(10) . . . . ?
O30 Mo6 O39 Mo5 -47.1(3) . . . . ?
O30 Mo7 O35 Mo8 52.9(3) . . . . ?
O26 Al1 O27 Mo6 177.35(9) . . . . ?
O26 Al1 O27 Mo5 82.34(10) . . . . ?
O26 Al1 O40 Mo8 -81.38(10) . . . . ?
O26 Al1 O40 Mo7 -177.32(9) . . . . ?
O26 Al1 O22 Mo5 -98.02(10) . . . . ?
O26 Al1 O22 Mo4 -3.72(9) . . . . ?
O29 Mo6 O39 Mo5 74.30(13) . . . . ?
O28 Mo6 O39 Mo5 -176.95(12) . . . . ?
O32 Mo7 O35 Mo8 -69.33(18) . . . . ?
O31 Mo7 O35 Mo8 -178.94(17) . . . . ?
Cu4 O5 C11 N12 -173.9(3) . . . . ?
Cu4 O5 C11 C12 2.9(4) . . . . ?
Cu4 N5 C15 C16 -176.4(2) . . . . ?
Cu4 N6 N7 Cu3 3.9(4) . . . . ?
Cu4 N6 N7 C14 -172.0(3) . . . . ?
Cu4 N6 C12 C13 173.5(2) . . . . ?
Cu4 N6 C12 C11 -1.2(3) . . . . ?
Cu3 O4 C18 N9 -164.1(3) . . . . ?
Cu3 O4 C18 C17 13.3(4) . . . . ?
Cu3 N8 N5 Cu4 -7.8(4) . . . . ?
Cu3 N8 N5 C15 175.8(3) . . . . ?
Cu3 N8 C17 C18 2.5(3) . . . . ?
Cu3 N8 C17 C16 -176.8(2) . . . . ?
Cu3 N7 C14 C13 -174.6(2) . . . . ?
Cu1 O2 C22 N10 -167.6(3) . . . . ?
Cu1 O2 C22 C21 9.9(4) . . . . ?
Cu1 N1 N3 Cu2 -3.0(4) . . . . ?
Cu1 N1 N3 C19 176.1(3) . . . . ?
Cu1 N1 C21 C22 4.0(4) . . . . ?
Cu1 N1 C21 C20 -177.7(2) . . . . ?
Cu1 N2 N4 Cu2 -3.0(5) . . . . ?
Cu1 N2 N4 C8 179.3(2) . . . . ?
Cu1 N2 C10 C9 -178.4(3) . . . . ?
Cu2 O3 C7 N11 -173.2(3) . . . . ?
Cu2 O3 C7 C8 2.8(4) . . . . ?
Cu2 N3 C19 C20 178.7(3) . . . . ?
Cu2 N4 C8 C7 4.3(4) . . . . ?
Cu2 N4 C8 C9 -179.4(2) . . . . ?
O13 Al2 O11 Mo1 -94.84(10) . . . . ?
O13 Al2 O11 Mo1 85.17(10) 2_576 . . . ?
O13 Al2 O11 Mo2 -179.41(9) 2_576 . . . ?
O13 Al2 O11 Mo2 0.59(9) . . . . ?
O8 Mo1 O1 Cu1 -124.35(15) . . . . ?
O8 Al2 O13 Mo2 -84.86(9) . . . . ?
O8 Al2 O13 Mo2 95.14(9) 2_576 . . . ?
O8 Al2 O13 Mo3 0.29(9) 2_576 . . . ?
O8 Al2 O13 Mo3 -179.71(9) . . . . ?
O8 Al2 O11 Mo1 0.16(9) . . . . ?
O8 Al2 O11 Mo1 -179.84(9) 2_576 . . . ?
O8 Al2 O11 Mo2 -84.42(9) 2_576 . . . ?
O8 Al2 O11 Mo2 95.58(9) . . . . ?
O11 Mo1 O1 Cu1 -149.0(2) . . . . ?
O11 Al2 O13 Mo2 179.43(9) 2_576 . . . ?
O11 Al2 O13 Mo2 -0.57(9) . . . . ?
O11 Al2 O13 Mo3 84.58(9) 2_576 . . . ?
O11 Al2 O13 Mo3 -95.42(9) . . . . ?
O9 Mo1 O1 Cu1 153.23(15) . . . . ?
O5 C11 C12 N6 -1.1(4) . . . . ?
O5 C11 C12 C13 -174.0(4) . . . . ?
O41 Mo1 O1 Cu1 -52.14(17) . . . . ?
O7 Mo1 O1 Cu1 50.34(19) . . . . ?
N8 N5 C15 C16 -0.2(4) . . . . ?
N8 C17 C18 O4 -10.7(4) . . . . ?
N8 C17 C18 N9 166.8(3) . . . . ?
N8 C17 C16 C15 -0.2(4) . . . . ?
N5 N8 C17 C18 179.4(3) . . . . ?
N5 N8 C17 C16 0.1(4) . . . . ?
N6 N7 C14 C13 0.8(4) . . . . ?
N1 N3 C19 C20 -0.3(4) . . . . ?
N1 C21 C22 O2 -9.4(4) . . . . ?
N1 C21 C22 N10 168.2(3) . . . . ?
N1 C21 C20 C19 1.0(4) . . . . ?
N7 N6 C12 C13 -0.7(4) . . . . ?
N7 N6 C12 C11 -175.5(3) . . . . ?
N3 N1 C21 C22 -179.7(3) . . . . ?
N3 N1 C21 C20 -1.3(4) . . . . ?
N3 C19 C20 C21 -0.4(4) . . . . ?
N2 N4 C8 C7 -177.4(3) . . . . ?
N2 N4 C8 C9 -1.1(4) . . . . ?
N2 C10 C9 C8 -0.8(4) . . . . ?
N4 N2 C10 C9 0.1(4) . . . . ?
N4 C8 C7 O3 -4.8(5) . . . . ?
N4 C8 C7 N11 171.3(3) . . . . ?
N4 C8 C9 C10 1.1(4) . . . . ?
N9 C24 C25 C26 -177.6(4) . . . . ?
N10 C23 C24 N9 -63.3(4) . . . . ?
N10 C23 C24 C25 176.8(3) . . . . ?
N10 C23 C28 C27 179.4(4) . . . . ?
N12 C11 C12 N6 175.9(3) . . . . ?
N12 C11 C12 C13 3.0(6) . . . . ?
N12 C6 C4 C2 -176.7(4) . . . . ?
N11 C5 C6 N12 -62.7(4) . . . . ?
N11 C5 C6 C4 177.2(3) . . . . ?
N11 C5 C3 C1 -175.1(4) . . . . ?
C17 N8 N5 Cu4 176.6(2) . . . . ?
C17 N8 N5 C15 0.1(3) . . . . ?
C17 C16 C15 N5 0.3(4) . . . . ?
C14 C13 C12 N6 1.2(4) . . . . ?
C14 C13 C12 C11 174.3(4) . . . . ?
C21 N1 N3 Cu2 -178.1(2) . . . . ?
C21 N1 N3 C19 1.0(4) . . . . ?
C11 N12 C6 C5 85.6(4) . . . . ?
C11 N12 C6 C4 -152.1(4) . . . . ?
C18 N9 C24 C23 88.2(4) . . . . ?
C18 N9 C24 C25 -150.0(4) . . . . ?
C18 C17 C16 C15 -179.3(4) . . . . ?
C12 N6 N7 Cu3 175.8(2) . . . . ?
C12 N6 N7 C14 -0.1(3) . . . . ?
C12 C13 C14 N7 -1.2(4) . . . . ?
C16 C17 C18 O4 168.4(4) . . . . ?
C16 C17 C18 N9 -14.1(6) . . . . ?
C10 N2 N4 Cu2 178.3(3) . . . . ?
C10 N2 N4 C8 0.6(4) . . . . ?
C22 N10 C23 C24 85.3(4) . . . . ?
C22 N10 C23 C28 -153.1(3) . . . . ?
C22 C21 C20 C19 178.9(4) . . . . ?
C23 N10 C22 O2 4.3(5) . . . . ?
C23 N10 C22 C21 -173.1(3) . . . . ?
C23 C24 C25 C26 -55.1(6) . . . . ?
C23 C28 C27 C26 57.9(6) . . . . ?
C7 N11 C5 C6 95.5(4) . . . . ?
C7 N11 C5 C3 -143.0(4) . . . . ?
C7 C8 C9 C10 176.2(4) . . . . ?
C24 N9 C18 O4 3.1(5) . . . . ?
C24 N9 C18 C17 -174.2(3) . . . . ?
C24 C23 C28 C27 -57.6(5) . . . . ?
C24 C25 C26 C27 55.6(6) . . . . ?
C20 C21 C22 O2 172.8(4) . . . . ?
C20 C21 C22 N10 -9.6(6) . . . . ?
C28 C23 C24 N9 175.6(3) . . . . ?
C28 C23 C24 C25 55.6(4) . . . . ?
C28 C27 C26 C25 -56.3(6) . . . . ?
C5 N11 C7 O3 11.2(6) . . . . ?
C5 N11 C7 C8 -164.6(3) . . . . ?
C5 C6 C4 C2 -56.1(5) . . . . ?
C5 C3 C1 C2 56.9(6) . . . . ?
C9 C8 C7 O3 -179.7(4) . . . . ?
C9 C8 C7 N11 -3.6(7) . . . . ?
C6 N12 C11 O5 13.5(6) . . . . ?
C6 N12 C11 C12 -163.3(3) . . . . ?
C6 C5 C3 C1 -54.5(5) . . . . ?
C6 C4 C2 C1 56.8(6) . . . . ?
C4 C2 C1 C3 -57.8(6) . . . . ?
C3 C5 C6 N12 175.4(3) . . . . ?
C3 C5 C6 C4 55.2(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 -0.510 0.000 0.000 545.5 135.9 '6 H20'
2 0.000 0.500 0.000 78.8 18.3 '2 H2O'

_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_20221204_mjy2_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2375589'
loop_
_audit_author_name
_audit_author_address
'Jingyi Ma'
;Bohai University
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(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 Mo12 O40 Te0.25, C28 H44 Cu4 N12 O10, 6.8[H2O], 0.258[NO3-]'
_chemical_formula_sum            'C28 H44 Cu4 Mo12 N12 O50 Te'
_chemical_formula_weight         2881.79
_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'
Te Te -0.5308 1.6751 '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                   18.3184(10)
_cell_length_b                   22.4004(10)
_cell_length_c                   19.0322(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.005(2)
_cell_angle_gamma                90
_cell_volume                     7427.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.001
_cell_measurement_theta_min      2.251
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.254
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1554 before and 0.0809 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            125530
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10767
_reflns_number_total             12986
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         3.800
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         12986
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0348
_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)+(0.0440P)²+36.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O30-O22_$1
 3.1 with sigma of 0.02
 H2WA-O20
 2.1 with sigma of 0.02
 O22-O22_$1 \\sim O30-O30_$1 \\sim O22-O22_$1 \\sim O16-O16_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O27: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Te1(0.25)
5.a Rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O6W(H6WA,H6WB), O1W(H1WA,H1WB), O5W(H5WA,
 H5WB), O3W(H3WA,H3WB)
5.b Ternary CH refined with riding coordinates:
 C5(H5), C16(H16), C21(H21), C10(H10A)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C19(H19A,H19B), C17(H17A,H17B), C20(H20A,H20B),
 C9(H9A,H9B), C8(H8A,H8B), C18(H18A,H18B)
5.d Aromatic/amide H refined with riding coordinates:
 N11(H11), N9(H9), N10(H10), N12(H12), C14(H14), C1(H1), C28(H28), C24(H24),
 C13(H13), C2(H2), C27(H27), C25(H25)
;
_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
Mo5 Mo 0.78225(3) 0.45864(2) 0.49769(3) 0.02465(11) Uani 1 1 d . . . . .
Mo10 Mo 0.76570(3) 0.21107(2) 0.62648(3) 0.02564(11) Uani 1 1 d . . . . .
Mo7 Mo 0.56552(3) 0.27321(2) 0.57056(3) 0.02675(12) Uani 1 1 d . . . . .
Mo4 Mo 0.83539(3) 0.35797(2) 0.38652(3) 0.02840(12) Uani 1 1 d . . . . .
Mo12 Mo 0.82820(3) 0.35451(2) 0.65642(3) 0.02867(12) Uani 1 1 d . . . . .
Mo2 Mo 0.58366(3) 0.26339(2) 0.30482(3) 0.02844(12) Uani 1 1 d . . . . .
Mo8 Mo 0.62573(3) 0.16546(2) 0.45005(3) 0.02850(12) Uani 1 1 d . . . . .
Mo3 Mo 0.65284(3) 0.41880(2) 0.33456(3) 0.02851(12) Uani 1 1 d . . . . .
Mo1 Mo 0.50987(3) 0.36401(2) 0.42072(3) 0.03096(12) Uani 1 1 d . . . . .
Mo30 Mo 0.63388(3) 0.41485(2) 0.58312(3) 0.03176(13) Uani 1 1 d . . . . .
Mo9 Mo 0.76391(3) 0.20453(2) 0.37007(3) 0.03361(13) Uani 1 1 d . . . A 1
Mo11 Mo 0.89337(4) 0.26251(3) 0.54726(3) 0.04096(15) Uani 1 1 d . . . . .
Cu2 Cu 0.36296(4) 0.23758(3) 0.43207(4) 0.02847(16) Uani 1 1 d . . . . .
Cu4 Cu 0.11621(4) 0.23969(3) 0.45366(4) 0.02995(17) Uani 1 1 d . . . . .
Cu3 Cu 0.18546(5) 0.07795(3) 0.47481(4) 0.03195(17) Uani 1 1 d . . . . .
Cu1 Cu 0.38925(4) 0.19200(3) 0.63090(4) 0.02946(16) Uani 1 1 d . . . . .
O9 O 0.6660(2) 0.24459(17) 0.6248(2) 0.0270(8) Uani 1 1 d . . . . .
O21 O 0.6326(2) 0.33202(16) 0.50292(19) 0.0231(8) Uani 1 1 d . . . . .
O25 O 0.7670(2) 0.29310(15) 0.54868(19) 0.0219(8) Uani 1 1 d . . . . .
O14 O 0.8120(2) 0.27961(17) 0.69264(19) 0.0257(8) Uani 1 1 d . . . . .
O41 O 0.8471(2) 0.43400(17) 0.4464(2) 0.0272(8) Uani 1 1 d . . . . .
O39 O 0.7050(2) 0.47697(17) 0.4034(2) 0.0289(9) Uani 1 1 d . . . . .
O42 O 0.7506(2) 0.40039(17) 0.31934(19) 0.0282(9) Uani 1 1 d . . . . .
O12 O 0.5826(2) 0.34561(17) 0.6169(2) 0.0279(9) Uani 1 1 d . . . . .
O32 O 0.7303(2) 0.36461(16) 0.44268(19) 0.0221(8) Uani 1 1 d . . . . .
O34 O 0.5733(2) 0.41330(18) 0.3771(2) 0.0343(9) Uani 1 1 d . . . . .
O33 O 0.8278(2) 0.41381(17) 0.5805(2) 0.0268(8) Uani 1 1 d . . . . .
O8 O 0.7124(2) 0.17063(17) 0.5405(2) 0.0288(9) Uani 1 1 d . . . . .
O30 O 0.9100(2) 0.31843(17) 0.6244(2) 0.0278(8) Uani 1 1 d D . . . .
O20 O 0.5212(2) 0.30289(18) 0.3582(2) 0.0342(9) Uani 1 1 d D . . . .
O3 O 0.2297(3) 0.02973(18) 0.5681(2) 0.0348(10) Uani 1 1 d . . . . .
O31 O 0.6218(2) 0.33913(18) 0.2967(2) 0.0332(9) Uani 1 1 d . . . . .
O24 O 0.6793(2) 0.26007(16) 0.4254(2) 0.0236(8) Uani 1 1 d . . . . .
O2 O 0.3032(2) 0.30457(18) 0.3745(2) 0.0300(9) Uani 1 1 d . . . . .
O16 O 0.8595(2) 0.20398(18) 0.6068(2) 0.0296(9) Uani 1 1 d D . . . .
O10 O 0.5724(2) 0.21023(18) 0.4988(2) 0.0329(9) Uani 1 1 d . . . . .
O37 O 0.8897(2) 0.32243(17) 0.4768(2) 0.0308(9) Uani 1 1 d . . . . .
O11 O 0.4868(2) 0.30664(19) 0.4871(2) 0.0319(9) Uani 1 1 d . . . . .
O18 O 0.5383(2) 0.42150(17) 0.5027(2) 0.0310(9) Uani 1 1 d . . . . .
O35 O 0.6902(2) 0.45632(18) 0.5333(2) 0.0314(9) Uani 1 1 d . . . . .
O36 O 0.7937(2) 0.28604(18) 0.3497(2) 0.0336(9) Uani 1 1 d . . . . .
O23 O 0.7290(2) 0.38120(17) 0.6458(2) 0.0293(9) Uani 1 1 d . . . . .
O2W O 0.3971(2) 0.21715(19) 0.3466(2) 0.0334(9) Uani 1 1 d . . . . .
H2WA H 0.446976 0.228597 0.352395 0.050 Uiso 1 1 d DR U . . .
H2WB H 0.372150 0.237810 0.303634 0.050 Uiso 1 1 d R U . . .
O1 O 0.4053(3) 0.11134(17) 0.6765(2) 0.0332(9) Uani 1 1 d . . . . .
O13 O 0.5643(3) 0.19121(18) 0.3561(2) 0.0369(10) Uani 1 1 d . . . . .
O5 O 0.5114(2) 0.23811(18) 0.6149(2) 0.0316(9) Uani 1 1 d . . . . .
O40 O 0.8147(2) 0.52865(17) 0.5238(2) 0.0312(9) Uani 1 1 d . . . . .
O7 O 0.7781(2) 0.15884(19) 0.6918(2) 0.0357(10) Uani 1 1 d . . . . .
O6 O 0.5939(3) 0.09548(18) 0.4532(2) 0.0404(11) Uani 1 1 d . . . . .
Te1 Te 0.70217(7) 0.31250(6) 0.47977(7) 0.0168(3) Uani 0.25 1 d . . P A .
O44 O 0.6681(3) 0.22430(18) 0.2907(2) 0.0362(10) Uani 1 1 d . . . . .
O27 O 0.8384(2) 0.21208(19) 0.4613(2) 0.0376(10) Uani 1 1 d . U . A 1
O15 O 0.7058(3) 0.14733(18) 0.4031(2) 0.0376(10) Uani 1 1 d . . . . .
O26 O 0.8807(2) 0.38787(18) 0.7337(2) 0.0348(10) Uani 1 1 d . . . . .
O4 O 0.1024(3) 0.29510(18) 0.3688(2) 0.0352(10) Uani 1 1 d . . . . .
O38 O 0.6130(3) 0.4610(2) 0.2583(2) 0.0427(11) Uani 1 1 d . . . . .
O43 O 0.9032(3) 0.3689(2) 0.3446(2) 0.0397(10) Uani 1 1 d . . . . .
N1 N 0.3884(3) 0.1464(2) 0.5440(2) 0.0265(10) Uani 1 1 d . . . . .
N2 N 0.3411(3) 0.2641(2) 0.5829(2) 0.0280(10) Uani 1 1 d . . . . .
O4W O 0.1938(3) 0.0073(2) 0.4179(3) 0.0531(13) Uani 1 1 d . . . . .
H4WA H 0.204613 -0.030444 0.434257 0.080 Uiso 1 1 d R U . . .
H4WB H 0.187793 0.004605 0.369216 0.080 Uiso 1 1 d R U . . .
N8 N 0.1524(3) 0.1869(2) 0.3899(3) 0.0287(11) Uani 1 1 d . . . . .
O6W O 0.0801(3) 0.3047(2) 0.5041(3) 0.0448(11) Uani 1 1 d . . . . .
H6WA H 0.040123 0.293517 0.516464 0.067 Uiso 1 1 d R U . . .
H6WB H 0.062628 0.334347 0.473911 0.067 Uiso 1 1 d R U . . .
N6 N 0.1596(3) 0.1964(2) 0.5450(3) 0.0298(11) Uani 1 1 d . . . . .
N11 N 0.2664(3) 0.0379(2) 0.6933(2) 0.0286(11) Uani 1 1 d . . . . .
H11 H 0.261066 0.059069 0.729075 0.034 Uiso 1 1 calc R U . . .
N9 N 0.2315(3) 0.3851(2) 0.3830(2) 0.0303(11) Uani 1 1 d . . . . .
H9 H 0.215129 0.406818 0.412269 0.036 Uiso 1 1 calc R U . . .
N10 N 0.1377(3) 0.30804(19) 0.2656(2) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.147742 0.290324 0.229604 0.031 Uiso 1 1 calc R U . . .
O22 O 0.5175(3) 0.2547(2) 0.2228(2) 0.0472(12) Uani 1 1 d D . . . .
N4 N 0.3890(3) 0.1591(2) 0.4753(2) 0.0277(10) Uani 1 1 d . . . . .
O1W O 0.4068(3) 0.2224(2) 0.7303(2) 0.0531(13) Uani 1 1 d . . . . .
H1WA H 0.446330 0.247044 0.742625 0.080 Uiso 1 1 d R U . . .
H1WB H 0.422227 0.194025 0.764404 0.080 Uiso 1 1 d R U . . .
N5 N 0.1835(3) 0.1391(2) 0.5466(2) 0.0279(10) Uani 1 1 d . . . . .
N12 N 0.4010(3) 0.0132(2) 0.6494(3) 0.0288(11) Uani 1 1 d . . . . .
H12 H 0.404554 -0.013469 0.618134 0.035 Uiso 1 1 calc R U . . .
O28 O 0.8074(3) 0.1619(2) 0.3220(3) 0.0502(12) Uani 1 1 d . . . A 1
N3 N 0.3294(3) 0.2735(2) 0.5105(2) 0.0270(10) Uani 1 1 d . . . . .
O17 O 0.4200(3) 0.3926(2) 0.3746(3) 0.0517(13) Uani 1 1 d . . . . .
N7 N 0.1792(3) 0.1311(2) 0.3923(3) 0.0315(11) Uani 1 1 d . . . . .
O29 O 0.9886(3) 0.2359(2) 0.5631(3) 0.0539(13) Uani 1 1 d . . . . .
O19 O 0.6142(3) 0.4693(2) 0.6410(3) 0.0528(13) Uani 1 1 d . . . . .
C22 C 0.2353(3) 0.0592(2) 0.6257(3) 0.0261(12) Uani 1 1 d . . . . .
C26 C 0.3999(3) 0.0875(2) 0.5562(3) 0.0268(12) Uani 1 1 d . . . . .
C11 C 0.2757(3) 0.3393(3) 0.4115(3) 0.0277(12) Uani 1 1 d . . . . .
C15 C 0.4025(3) 0.0698(3) 0.6308(3) 0.0294(13) Uani 1 1 d . . . . .
C4 C 0.1298(3) 0.2750(3) 0.3202(3) 0.0275(12) Uani 1 1 d . . . . .
C3 C 0.1557(3) 0.2126(2) 0.3274(3) 0.0268(12) Uani 1 1 d . . . . .
C5 C 0.1304(3) 0.3734(2) 0.2629(3) 0.0262(12) Uani 1 1 d . . . . .
H5 H 0.092305 0.385405 0.286759 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2913(3) 0.3249(3) 0.4910(3) 0.0281(12) Uani 1 1 d . . . . .
C16 C 0.3937(3) -0.0069(2) 0.7206(3) 0.0286(12) Uani 1 1 d . . . . .
H16 H 0.412571 0.024992 0.756948 0.034 Uiso 1 1 calc R U . . .
C6 C 0.1032(3) 0.3932(3) 0.1827(3) 0.0290(12) Uani 1 1 d . . . . .
H6A H 0.137117 0.376721 0.157261 0.035 Uiso 1 1 calc R U . . .
H6B H 0.052098 0.377645 0.159087 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2082(3) 0.1213(3) 0.6171(3) 0.0276(12) Uani 1 1 d . . . . .
C21 C 0.3091(3) -0.0181(2) 0.7129(3) 0.0279(12) Uani 1 1 d . . . . .
H21 H 0.287993 -0.047802 0.674150 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2085(3) 0.4017(2) 0.3047(3) 0.0269(12) Uani 1 1 d . . . . .
H10A H 0.247192 0.386665 0.283296 0.032 Uiso 1 1 calc R U . . .
C7 C 0.1019(4) 0.4606(3) 0.1755(4) 0.0391(15) Uani 1 1 d . . . . .
H7A H 0.063791 0.477010 0.195939 0.047 Uiso 1 1 calc R U . . .
H7B H 0.087462 0.471518 0.123633 0.047 Uiso 1 1 calc R U . . .
C19 C 0.3514(4) -0.0949(3) 0.8152(4) 0.0408(16) Uani 1 1 d . . . . .
H19A H 0.347548 -0.105784 0.863287 0.049 Uiso 1 1 calc R U . . .
H19B H 0.333355 -0.128418 0.782065 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3085(4) 0.3100(3) 0.6076(3) 0.0344(14) Uani 1 1 d . . . . .
H14 H 0.307476 0.314112 0.655863 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1996(4) 0.1227(3) 0.3310(3) 0.0342(14) Uani 1 1 d . . . . .
H1 H 0.219864 0.087477 0.318993 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4000(4) 0.1061(3) 0.4439(4) 0.0404(16) Uani 1 1 d . . . . .
H28 H 0.402555 0.102037 0.396066 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2019(4) 0.1676(3) 0.6636(3) 0.0361(14) Uani 1 1 d . . . . .
H24 H 0.215484 0.167574 0.714922 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2768(4) 0.3499(3) 0.5516(3) 0.0376(15) Uani 1 1 d . . . . .
H13 H 0.251485 0.385481 0.553953 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1863(4) 0.1736(3) 0.2885(3) 0.0320(13) Uani 1 1 d . . . . .
H2 H 0.195779 0.180128 0.243881 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4423(4) -0.0620(3) 0.7477(4) 0.0422(16) Uani 1 1 d . . . . .
H17A H 0.495717 -0.053194 0.753454 0.051 Uiso 1 1 calc R U . . .
H17B H 0.425898 -0.093910 0.711758 0.051 Uiso 1 1 calc R U . . .
O5W O -0.0029(3) 0.1896(4) 0.4203(4) 0.094(2) Uani 1 1 d . . . . .
H5WA H -0.018463 0.181313 0.460026 0.140 Uiso 1 1 d R U . . .
H5WB H 0.000524 0.152690 0.402169 0.140 Uiso 1 1 d R U . . .
C27 C 0.4069(4) 0.0596(3) 0.4932(4) 0.0413(16) Uani 1 1 d . . . . .
H27 H 0.414430 0.019288 0.486048 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3014(4) -0.0407(3) 0.7860(3) 0.0369(14) Uani 1 1 d . . . . .
H20A H 0.315609 -0.009006 0.822371 0.044 Uiso 1 1 calc R U . . .
H20B H 0.248243 -0.051012 0.779121 0.044 Uiso 1 1 calc R U . . .
C9 C 0.2046(4) 0.4688(3) 0.2969(3) 0.0392(15) Uani 1 1 d . . . . .
H9A H 0.254590 0.485841 0.322095 0.047 Uiso 1 1 calc R U . . .
H9B H 0.168231 0.484506 0.319968 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1801(4) 0.4869(3) 0.2158(3) 0.0388(15) Uani 1 1 d . . . . .
H8A H 0.177881 0.530053 0.211808 0.047 Uiso 1 1 calc R U . . .
H8B H 0.217605 0.472667 0.193161 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1709(4) 0.2133(3) 0.6160(3) 0.0337(14) Uani 1 1 d . . . . .
H25 H 0.159183 0.250826 0.630398 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4342(4) -0.0820(3) 0.8218(4) 0.0482(18) Uani 1 1 d . . . . .
H18A H 0.464783 -0.117589 0.838543 0.058 Uiso 1 1 calc R U . . .
H18B H 0.453540 -0.050889 0.858279 0.058 Uiso 1 1 calc R U . . .
O3W O 0.0580(4) 0.0587(4) 0.4641(4) 0.090(2) Uani 1 1 d . . . . .
H3WA H 0.023510 0.035222 0.416822 0.135 Uiso 1 1 d R U . . .
H3WB H 0.022518 0.096054 0.456286 0.135 Uiso 1 1 d 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
Mo5 O41 1.841(4) . ?
Mo5 O39 1.955(4) . ?
Mo5 O32 2.413(4) . ?
Mo5 O33 1.837(4) . ?
Mo5 O35 2.003(4) . ?
Mo5 O40 1.696(4) . ?
Mo10 O9 1.966(4) . ?
Mo10 O25 2.365(3) . ?
Mo10 O14 2.000(4) . ?
Mo10 O8 1.861(4) . ?
Mo10 O16 1.876(4) . ?
Mo10 O7 1.670(4) . ?
Mo7 O9 1.920(4) . ?
Mo7 O21 2.425(4) . ?
Mo7 O12 1.826(4) . ?
Mo7 O10 1.995(4) . ?
Mo7 O11 1.936(4) . ?
Mo7 O5 1.683(4) . ?
Mo4 O41 2.023(4) . ?
Mo4 O42 1.929(4) . ?
Mo4 O32 2.478(4) . ?
Mo4 O37 1.875(4) . ?
Mo4 O36 1.827(4) . ?
Mo4 O43 1.689(4) . ?
Mo12 O25 2.436(3) . ?
Mo12 O14 1.872(4) . ?
Mo12 O33 1.961(4) . ?
Mo12 O30 1.959(4) . ?
Mo12 O23 1.864(4) . ?
Mo12 O26 1.665(4) . ?
Mo2 O20 1.961(4) . ?
Mo2 O31 1.859(4) . ?
Mo2 O24 2.420(4) . ?
Mo2 O13 1.976(4) . ?
Mo2 O44 1.867(4) . ?
Mo2 O22 1.666(4) . ?
Mo8 O8 1.951(4) . ?
Mo8 O24 2.441(4) . ?
Mo8 O10 1.838(4) . ?
Mo8 O13 1.885(4) . ?
Mo8 O6 1.680(4) . ?
Mo8 O15 1.982(4) . ?
Mo3 O39 1.885(4) . ?
Mo3 O42 1.945(4) . ?
Mo3 O32 2.432(3) . ?
Mo3 O34 1.878(4) . ?
Mo3 O31 1.943(4) . ?
Mo3 O38 1.698(4) . ?
Mo1 O21 2.417(4) . ?
Mo1 O34 1.963(4) . ?
Mo1 O20 1.866(4) . ?
Mo1 O11 1.938(4) . ?
Mo1 O18 1.966(4) . ?
Mo1 O17 1.731(5) . ?
Mo30 O21 2.398(4) . ?
Mo30 O12 2.018(4) . ?
Mo30 O18 1.943(4) . ?
Mo30 O35 1.853(4) . ?
Mo30 O23 1.934(4) . ?
Mo30 O19 1.754(5) . ?
Mo9 O24 2.463(4) . ?
Mo9 O36 1.978(4) . ?
Mo9 O44 1.980(4) . ?
Mo9 O27 1.855(4) . ?
Mo9 O15 1.893(4) . ?
Mo9 O28 1.684(5) . ?
Mo11 O25 2.421(4) . ?
Mo11 O30 1.881(4) . ?
Mo11 O16 1.955(4) . ?
Mo11 O37 1.884(4) . ?
Mo11 O27 1.987(4) . ?
Mo11 O29 1.778(5) . ?
Cu2 O2 1.977(4) . ?
Cu2 O2W 1.969(4) . ?
Cu2 N4 1.937(5) . ?
Cu2 N3 1.954(5) . ?
Cu4 O4 1.991(4) . ?
Cu4 N8 1.950(5) . ?
Cu4 O6W 1.967(4) . ?
Cu4 N6 1.934(5) . ?
Cu4 O5W 2.359(6) . ?
Cu3 O3 2.021(4) . ?
Cu3 O4W 1.949(4) . ?
Cu3 N5 1.943(5) . ?
Cu3 N7 1.946(5) . ?
Cu3 O3W 2.320(6) . ?
Cu1 O1 1.987(4) . ?
Cu1 N1 1.940(5) . ?
Cu1 N2 1.930(5) . ?
Cu1 O1W 1.941(4) . ?
O21 Te1 1.535(4) . ?
O25 Te1 1.536(4) . ?
O32 Te1 1.534(4) . ?
O3 C22 1.256(7) . ?
O24 Te1 1.536(4) . ?
O2 C11 1.254(7) . ?
O2W H2WA 0.9217 . ?
O2W H2WB 0.9278 . ?
O1 C15 1.264(7) . ?
O4 C4 1.262(7) . ?
N1 N4 1.342(6) . ?
N1 C26 1.345(7) . ?
N2 N3 1.345(6) . ?
N2 C14 1.343(7) . ?
O4W H4WA 0.9023 . ?
O4W H4WB 0.9012 . ?
N8 N7 1.339(6) . ?
N8 C3 1.340(7) . ?
O6W H6WA 0.8721 . ?
O6W H6WB 0.8728 . ?
N6 N5 1.354(6) . ?
N6 C25 1.356(7) . ?
N11 H11 0.8600 . ?
N11 C22 1.323(7) . ?
N11 C21 1.465(7) . ?
N9 H9 0.8600 . ?
N9 C11 1.317(7) . ?
N9 C10 1.465(7) . ?
N10 H10 0.8600 . ?
N10 C4 1.321(7) . ?
N10 C5 1.470(7) . ?
N4 C28 1.371(8) . ?
O1W H1WA 0.8839 . ?
O1W H1WB 0.8897 . ?
N5 C23 1.337(7) . ?
N12 H12 0.8600 . ?
N12 C15 1.319(7) . ?
N12 C16 1.474(7) . ?
N3 C12 1.338(7) . ?
N7 C1 1.344(7) . ?
C22 C23 1.470(8) . ?
C26 C15 1.460(8) . ?
C26 C27 1.392(8) . ?
C11 C12 1.484(8) . ?
C4 C3 1.468(8) . ?
C3 C2 1.370(8) . ?
C5 H5 0.9800 . ?
C5 C6 1.518(7) . ?
C5 C10 1.543(8) . ?
C12 C13 1.380(8) . ?
C16 H16 0.9800 . ?
C16 C21 1.532(8) . ?
C16 C17 1.517(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(8) . ?
C23 C24 1.392(8) . ?
C21 H21 0.9800 . ?
C21 C20 1.527(8) . ?
C10 H10A 0.9800 . ?
C10 C9 1.511(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.520(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.519(9) . ?
C19 C18 1.511(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(8) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.530(9) . ?
O5W H5WA 0.9061 . ?
O5W H5WB 0.9056 . ?
C27 H27 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.524(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C25 H25 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O3W H3WA 1.0652 . ?
O3W H3WB 1.0409 . ?

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
O41 Mo5 O39 88.76(17) . . ?
O41 Mo5 O32 74.97(14) . . ?
O41 Mo5 O35 157.04(16) . . ?
O39 Mo5 O32 73.05(14) . . ?
O39 Mo5 O35 82.52(16) . . ?
O33 Mo5 O41 95.42(17) . . ?
O33 Mo5 O39 155.54(16) . . ?
O33 Mo5 O32 84.76(14) . . ?
O33 Mo5 O35 84.42(16) . . ?
O35 Mo5 O32 82.17(14) . . ?
O40 Mo5 O41 101.98(18) . . ?
O40 Mo5 O39 99.41(18) . . ?
O40 Mo5 O32 171.76(16) . . ?
O40 Mo5 O33 103.24(18) . . ?
O40 Mo5 O35 100.38(18) . . ?
O9 Mo10 O25 83.25(14) . . ?
O9 Mo10 O14 85.88(16) . . ?
O14 Mo10 O25 73.34(13) . . ?
O8 Mo10 O9 86.53(16) . . ?
O8 Mo10 O25 86.09(14) . . ?
O8 Mo10 O14 158.77(16) . . ?
O8 Mo10 O16 92.71(17) . . ?
O16 Mo10 O9 158.96(16) . . ?
O16 Mo10 O25 75.71(15) . . ?
O16 Mo10 O14 87.37(17) . . ?
O7 Mo10 O9 101.07(18) . . ?
O7 Mo10 O25 169.96(18) . . ?
O7 Mo10 O14 97.79(18) . . ?
O7 Mo10 O8 103.12(19) . . ?
O7 Mo10 O16 99.58(19) . . ?
O9 Mo7 O21 84.73(14) . . ?
O9 Mo7 O10 83.06(16) . . ?
O9 Mo7 O11 156.50(16) . . ?
O12 Mo7 O9 92.52(17) . . ?
O12 Mo7 O21 74.58(14) . . ?
O12 Mo7 O10 157.05(16) . . ?
O12 Mo7 O11 91.47(17) . . ?
O10 Mo7 O21 82.58(14) . . ?
O11 Mo7 O21 74.05(14) . . ?
O11 Mo7 O10 84.27(17) . . ?
O5 Mo7 O9 100.93(18) . . ?
O5 Mo7 O21 173.73(16) . . ?
O5 Mo7 O12 102.29(18) . . ?
O5 Mo7 O10 100.67(18) . . ?
O5 Mo7 O11 100.81(18) . . ?
O41 Mo4 O32 70.62(13) . . ?
O42 Mo4 O41 83.23(16) . . ?
O42 Mo4 O32 71.50(14) . . ?
O37 Mo4 O41 84.71(16) . . ?
O37 Mo4 O42 155.01(17) . . ?
O37 Mo4 O32 83.86(15) . . ?
O36 Mo4 O41 156.54(17) . . ?
O36 Mo4 O42 91.44(17) . . ?
O36 Mo4 O32 86.01(16) . . ?
O36 Mo4 O37 90.98(17) . . ?
O43 Mo4 O41 100.25(19) . . ?
O43 Mo4 O42 100.04(19) . . ?
O43 Mo4 O32 167.89(18) . . ?
O43 Mo4 O37 103.6(2) . . ?
O43 Mo4 O36 103.2(2) . . ?
O14 Mo12 O25 73.73(14) . . ?
O14 Mo12 O33 155.98(16) . . ?
O14 Mo12 O30 88.20(16) . . ?
O33 Mo12 O25 82.31(14) . . ?
O30 Mo12 O25 72.65(14) . . ?
O30 Mo12 O33 83.02(16) . . ?
O23 Mo12 O25 84.86(15) . . ?
O23 Mo12 O14 93.85(17) . . ?
O23 Mo12 O33 85.51(16) . . ?
O23 Mo12 O30 155.89(16) . . ?
O26 Mo12 O25 170.74(17) . . ?
O26 Mo12 O14 101.03(18) . . ?
O26 Mo12 O33 102.48(18) . . ?
O26 Mo12 O30 99.86(19) . . ?
O26 Mo12 O23 103.29(19) . . ?
O20 Mo2 O24 83.68(15) . . ?
O20 Mo2 O13 83.73(18) . . ?
O31 Mo2 O20 85.77(17) . . ?
O31 Mo2 O24 85.80(15) . . ?
O31 Mo2 O13 156.51(17) . . ?
O31 Mo2 O44 93.82(19) . . ?
O13 Mo2 O24 72.21(14) . . ?
O44 Mo2 O20 158.15(17) . . ?
O44 Mo2 O24 74.51(15) . . ?
O44 Mo2 O13 88.29(19) . . ?
O22 Mo2 O20 99.6(2) . . ?
O22 Mo2 O31 102.2(2) . . ?
O22 Mo2 O24 171.55(19) . . ?
O22 Mo2 O13 100.3(2) . . ?
O22 Mo2 O44 101.8(2) . . ?
O8 Mo8 O24 81.50(14) . . ?
O8 Mo8 O15 84.02(17) . . ?
O10 Mo8 O8 86.39(17) . . ?
O10 Mo8 O24 86.05(15) . . ?
O10 Mo8 O13 93.29(19) . . ?
O10 Mo8 O15 157.23(17) . . ?
O13 Mo8 O8 154.55(17) . . ?
O13 Mo8 O24 73.10(15) . . ?
O13 Mo8 O15 86.71(19) . . ?
O6 Mo8 O8 102.76(19) . . ?
O6 Mo8 O24 168.91(18) . . ?
O6 Mo8 O10 104.3(2) . . ?
O6 Mo8 O13 101.96(19) . . ?
O6 Mo8 O15 97.9(2) . . ?
O15 Mo8 O24 72.15(15) . . ?
O39 Mo3 O42 87.58(16) . . ?
O39 Mo3 O32 73.70(14) . . ?
O39 Mo3 O31 156.98(17) . . ?
O42 Mo3 O32 72.35(14) . . ?
O34 Mo3 O39 92.29(17) . . ?
O34 Mo3 O42 157.47(16) . . ?
O34 Mo3 O32 85.98(15) . . ?
O34 Mo3 O31 85.56(18) . . ?
O31 Mo3 O42 85.83(17) . . ?
O31 Mo3 O32 83.29(15) . . ?
O38 Mo3 O39 101.58(19) . . ?
O38 Mo3 O42 99.41(19) . . ?
O38 Mo3 O32 170.43(18) . . ?
O38 Mo3 O34 102.7(2) . . ?
O38 Mo3 O31 101.3(2) . . ?
O34 Mo1 O21 83.50(15) . . ?
O34 Mo1 O18 85.48(17) . . ?
O20 Mo1 O21 86.04(15) . . ?
O20 Mo1 O34 86.95(17) . . ?
O20 Mo1 O11 91.04(18) . . ?
O20 Mo1 O18 158.82(17) . . ?
O11 Mo1 O21 74.23(14) . . ?
O11 Mo1 O34 157.73(17) . . ?
O11 Mo1 O18 88.53(17) . . ?
O18 Mo1 O21 73.47(14) . . ?
O17 Mo1 O21 170.5(2) . . ?
O17 Mo1 O34 99.9(2) . . ?
O17 Mo1 O20 102.9(2) . . ?
O17 Mo1 O11 102.2(2) . . ?
O17 Mo1 O18 97.9(2) . . ?
O12 Mo30 O21 72.17(14) . . ?
O18 Mo30 O21 74.29(14) . . ?
O18 Mo30 O12 85.10(16) . . ?
O35 Mo30 O21 87.68(15) . . ?
O35 Mo30 O12 159.36(16) . . ?
O35 Mo30 O18 93.89(17) . . ?
O35 Mo30 O23 88.47(17) . . ?
O23 Mo30 O21 85.45(15) . . ?
O23 Mo30 O12 85.58(16) . . ?
O23 Mo30 O18 159.47(17) . . ?
O19 Mo30 O21 166.95(19) . . ?
O19 Mo30 O12 97.3(2) . . ?
O19 Mo30 O18 97.5(2) . . ?
O19 Mo30 O35 103.2(2) . . ?
O19 Mo30 O23 101.8(2) . . ?
O36 Mo9 O24 82.29(15) . . ?
O36 Mo9 O44 82.97(17) . . ?
O44 Mo9 O24 71.73(15) . . ?
O27 Mo9 O24 86.08(16) . . ?
O27 Mo9 O36 86.07(17) . . ?
O27 Mo9 O44 156.33(18) . . ?
O27 Mo9 O15 94.42(19) . . ?
O15 Mo9 O24 72.99(15) . . ?
O15 Mo9 O36 155.17(18) . . ?
O15 Mo9 O44 87.02(19) . . ?
O28 Mo9 O24 170.01(19) . . ?
O28 Mo9 O36 102.2(2) . . ?
O28 Mo9 O44 99.8(2) . . ?
O28 Mo9 O27 103.0(2) . . ?
O28 Mo9 O15 101.9(2) . . ?
O30 Mo11 O25 74.22(14) . . ?
O30 Mo11 O16 89.91(16) . . ?
O30 Mo11 O37 92.44(17) . . ?
O30 Mo11 O27 159.98(18) . . ?
O16 Mo11 O25 73.02(14) . . ?
O16 Mo11 O27 85.70(17) . . ?
O37 Mo11 O25 88.98(15) . . ?
O37 Mo11 O16 160.47(17) . . ?
O37 Mo11 O27 85.48(17) . . ?
O27 Mo11 O25 85.82(15) . . ?
O29 Mo11 O25 169.54(18) . . ?
O29 Mo11 O30 100.2(2) . . ?
O29 Mo11 O16 98.5(2) . . ?
O29 Mo11 O37 100.2(2) . . ?
O29 Mo11 O27 99.8(2) . . ?
O2W Cu2 O2 88.95(17) . . ?
N4 Cu2 O2 161.00(19) . . ?
N4 Cu2 O2W 92.31(18) . . ?
N4 Cu2 N3 98.28(19) . . ?
N3 Cu2 O2 81.93(17) . . ?
N3 Cu2 O2W 169.07(19) . . ?
O4 Cu4 O5W 101.7(2) . . ?
N8 Cu4 O4 81.67(17) . . ?
N8 Cu4 O6W 169.10(19) . . ?
N8 Cu4 O5W 90.5(2) . . ?
O6W Cu4 O4 87.58(18) . . ?
O6W Cu4 O5W 93.5(2) . . ?
N6 Cu4 O4 162.9(2) . . ?
N6 Cu4 N8 97.53(19) . . ?
N6 Cu4 O6W 92.21(19) . . ?
N6 Cu4 O5W 95.3(3) . . ?
O3 Cu3 O3W 95.6(2) . . ?
O4W Cu3 O3 88.60(18) . . ?
O4W Cu3 O3W 92.9(3) . . ?
N5 Cu3 O3 81.28(17) . . ?
N5 Cu3 O4W 169.8(2) . . ?
N5 Cu3 N7 97.28(19) . . ?
N5 Cu3 O3W 87.5(2) . . ?
N7 Cu3 O3 160.7(2) . . ?
N7 Cu3 O4W 92.5(2) . . ?
N7 Cu3 O3W 103.6(2) . . ?
N1 Cu1 O1 81.63(17) . . ?
N1 Cu1 O1W 166.1(2) . . ?
N2 Cu1 O1 162.3(2) . . ?
N2 Cu1 N1 98.96(19) . . ?
N2 Cu1 O1W 94.7(2) . . ?
O1W Cu1 O1 86.30(18) . . ?
Mo7 O9 Mo10 150.1(2) . . ?
Mo1 O21 Mo7 88.97(12) . . ?
Mo30 O21 Mo7 89.39(12) . . ?
Mo30 O21 Mo1 90.38(12) . . ?
Te1 O21 Mo7 126.8(2) . . ?
Te1 O21 Mo1 126.0(2) . . ?
Te1 O21 Mo30 123.9(2) . . ?
Mo10 O25 Mo12 90.16(12) . . ?
Mo10 O25 Mo11 88.97(12) . . ?
Mo11 O25 Mo12 88.67(12) . . ?
Te1 O25 Mo10 126.8(2) . . ?
Te1 O25 Mo12 126.32(19) . . ?
Te1 O25 Mo11 124.10(19) . . ?
Mo12 O14 Mo10 122.73(18) . . ?
Mo5 O41 Mo4 125.3(2) . . ?
Mo3 O39 Mo5 124.1(2) . . ?
Mo4 O42 Mo3 126.55(19) . . ?
Mo7 O12 Mo30 123.82(19) . . ?
Mo5 O32 Mo4 89.13(12) . . ?
Mo5 O32 Mo3 88.86(12) . . ?
Mo3 O32 Mo4 89.60(12) . . ?
Te1 O32 Mo5 127.5(2) . . ?
Te1 O32 Mo4 124.7(2) . . ?
Te1 O32 Mo3 125.3(2) . . ?
Mo3 O34 Mo1 149.2(2) . . ?
Mo5 O33 Mo12 154.1(2) . . ?
Mo10 O8 Mo8 150.1(2) . . ?
Mo11 O30 Mo12 124.2(2) . . ?
Mo1 O20 Mo2 149.2(2) . . ?
C22 O3 Cu3 112.9(3) . . ?
Mo2 O31 Mo3 151.8(2) . . ?
Mo2 O24 Mo8 89.58(12) . . ?
Mo2 O24 Mo9 88.68(12) . . ?
Mo8 O24 Mo9 89.26(12) . . ?
Te1 O24 Mo2 125.6(2) . . ?
Te1 O24 Mo8 125.2(2) . . ?
Te1 O24 Mo9 126.7(2) . . ?
C11 O2 Cu2 114.1(3) . . ?
Mo10 O16 Mo11 122.2(2) . . ?
Mo8 O10 Mo7 152.5(2) . . ?
Mo4 O37 Mo11 147.9(2) . . ?
Mo7 O11 Mo1 122.3(2) . . ?
Mo30 O18 Mo1 121.9(2) . . ?
Mo30 O35 Mo5 147.8(2) . . ?
Mo4 O36 Mo9 147.9(2) . . ?
Mo12 O23 Mo30 148.6(2) . . ?
Cu2 O2W H2WA 113.1 . . ?
Cu2 O2W H2WB 114.6 . . ?
H2WA O2W H2WB 99.6 . . ?
C15 O1 Cu1 113.5(4) . . ?
Mo8 O13 Mo2 125.0(2) . . ?
O21 Te1 O25 109.1(2) . . ?
O21 Te1 O24 109.5(2) . . ?
O25 Te1 O24 109.7(2) . . ?
O32 Te1 O21 110.0(2) . . ?
O32 Te1 O25 109.1(2) . . ?
O32 Te1 O24 109.4(2) . . ?
Mo2 O44 Mo9 125.0(2) . . ?
Mo9 O27 Mo11 149.5(2) . . ?
Mo9 O15 Mo8 125.6(2) . . ?
C4 O4 Cu4 113.1(4) . . ?
N4 N1 Cu1 136.0(4) . . ?
N4 N1 C26 109.2(4) . . ?
C26 N1 Cu1 114.2(4) . . ?
N3 N2 Cu1 121.3(4) . . ?
C14 N2 Cu1 131.5(4) . . ?
C14 N2 N3 107.0(5) . . ?
Cu3 O4W H4WA 128.0 . . ?
Cu3 O4W H4WB 128.4 . . ?
H4WA O4W H4WB 103.6 . . ?
N7 N8 Cu4 137.4(4) . . ?
N7 N8 C3 108.2(5) . . ?
C3 N8 Cu4 114.2(4) . . ?
Cu4 O6W H6WA 110.9 . . ?
Cu4 O6W H6WB 110.6 . . ?
H6WA O6W H6WB 103.2 . . ?
N5 N6 Cu4 122.4(4) . . ?
N5 N6 C25 107.0(4) . . ?
C25 N6 Cu4 130.6(4) . . ?
C22 N11 H11 116.9 . . ?
C22 N11 C21 126.3(5) . . ?
C21 N11 H11 116.9 . . ?
C11 N9 H9 117.9 . . ?
C11 N9 C10 124.3(5) . . ?
C10 N9 H9 117.9 . . ?
C4 N10 H10 118.1 . . ?
C4 N10 C5 123.8(5) . . ?
C5 N10 H10 118.1 . . ?
N1 N4 Cu2 122.1(4) . . ?
N1 N4 C28 106.7(5) . . ?
C28 N4 Cu2 130.6(4) . . ?
Cu1 O1W H1WA 110.7 . . ?
Cu1 O1W H1WB 112.4 . . ?
H1WA O1W H1WB 101.6 . . ?
N6 N5 Cu3 136.8(4) . . ?
C23 N5 Cu3 114.9(4) . . ?
C23 N5 N6 108.2(4) . . ?
C15 N12 H12 118.1 . . ?
C15 N12 C16 123.8(5) . . ?
C16 N12 H12 118.1 . . ?
N2 N3 Cu2 137.0(4) . . ?
C12 N3 Cu2 113.7(4) . . ?
C12 N3 N2 108.8(5) . . ?
N8 N7 Cu3 121.9(4) . . ?
N8 N7 C1 107.4(5) . . ?
C1 N7 Cu3 130.7(4) . . ?
O3 C22 N11 123.6(5) . . ?
O3 C22 C23 117.8(5) . . ?
N11 C22 C23 118.5(5) . . ?
N1 C26 C15 112.9(5) . . ?
N1 C26 C27 110.0(5) . . ?
C27 C26 C15 137.1(6) . . ?
O2 C11 N9 123.7(5) . . ?
O2 C11 C12 116.9(5) . . ?
N9 C11 C12 119.3(5) . . ?
O1 C15 N12 121.5(5) . . ?
O1 C15 C26 116.9(5) . . ?
N12 C15 C26 121.6(5) . . ?
O4 C4 N10 122.7(5) . . ?
O4 C4 C3 117.6(5) . . ?
N10 C4 C3 119.7(5) . . ?
N8 C3 C4 112.8(5) . . ?
N8 C3 C2 110.2(5) . . ?
C2 C3 C4 136.9(5) . . ?
N10 C5 H5 109.1 . . ?
N10 C5 C6 109.0(4) . . ?
N10 C5 C10 109.3(4) . . ?
C6 C5 H5 109.1 . . ?
C6 C5 C10 111.2(5) . . ?
C10 C5 H5 109.1 . . ?
N3 C12 C11 112.9(5) . . ?
N3 C12 C13 109.7(5) . . ?
C13 C12 C11 137.4(6) . . ?
N12 C16 H16 108.2 . . ?
N12 C16 C21 109.8(5) . . ?
N12 C16 C17 110.5(5) . . ?
C21 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C17 C16 C21 111.8(5) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 111.9(5) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N5 C23 C22 113.1(5) . . ?
N5 C23 C24 110.3(5) . . ?
C24 C23 C22 136.7(5) . . ?
N11 C21 C16 109.2(5) . . ?
N11 C21 H21 109.5 . . ?
N11 C21 C20 109.0(5) . . ?
C16 C21 H21 109.5 . . ?
C20 C21 C16 110.0(5) . . ?
C20 C21 H21 109.5 . . ?
N9 C10 C5 110.5(5) . . ?
N9 C10 H10A 108.6 . . ?
N9 C10 C9 110.0(5) . . ?
C5 C10 H10A 108.6 . . ?
C9 C10 C5 110.5(5) . . ?
C9 C10 H10A 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 C8 110.7(5) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.7(5) . . ?
N2 C14 H14 124.6 . . ?
N2 C14 C13 110.7(5) . . ?
C13 C14 H14 124.6 . . ?
N7 C1 H1 124.8 . . ?
N7 C1 C2 110.3(5) . . ?
C2 C1 H1 124.8 . . ?
N4 C28 H28 124.7 . . ?
N4 C28 C27 110.6(5) . . ?
C27 C28 H28 124.7 . . ?
C23 C24 H24 128.2 . . ?
C25 C24 C23 103.6(5) . . ?
C25 C24 H24 128.2 . . ?
C12 C13 H13 128.1 . . ?
C14 C13 C12 103.8(5) . . ?
C14 C13 H13 128.1 . . ?
C3 C2 C1 103.8(5) . . ?
C3 C2 H2 128.1 . . ?
C1 C2 H2 128.1 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.7(5) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
Cu4 O5W H5WA 112.1 . . ?
Cu4 O5W H5WB 111.7 . . ?
H5WA O5W H5WB 102.0 . . ?
C26 C27 H27 128.2 . . ?
C28 C27 C26 103.5(5) . . ?
C28 C27 H27 128.2 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C19 C20 C21 112.6(5) . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 C8 110.7(5) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C7 C8 C9 110.2(5) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N6 C25 C24 110.9(5) . . ?
N6 C25 H25 124.6 . . ?
C24 C25 H25 124.6 . . ?
C19 C18 C17 111.2(6) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
Cu3 O3W H3WA 119.0 . . ?
Cu3 O3W H3WB 115.5 . . ?
H3WA O3W H3WB 95.5 . . ?

loop_
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_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
Mo5 O32 Te1 O21 63.7(3) . . . . ?
Mo5 O32 Te1 O25 -56.0(3) . . . . ?
Mo5 O32 Te1 O24 -176.0(2) . . . . ?
Mo10 O25 Te1 O21 64.5(3) . . . . ?
Mo10 O25 Te1 O32 -175.2(2) . . . . ?
Mo10 O25 Te1 O24 -55.4(3) . . . . ?
Mo7 O21 Te1 O25 -56.4(3) . . . . ?
Mo7 O21 Te1 O32 -176.1(2) . . . . ?
Mo7 O21 Te1 O24 63.6(3) . . . . ?
Mo4 O32 Te1 O21 -175.8(2) . . . . ?
Mo4 O32 Te1 O25 64.5(3) . . . . ?
Mo4 O32 Te1 O24 -55.5(3) . . . . ?
Mo12 O25 Te1 O21 -59.2(3) . . . . ?
Mo12 O25 Te1 O32 61.0(3) . . . . ?
Mo12 O25 Te1 O24 -179.1(2) . . . . ?
Mo2 O24 Te1 O21 62.6(3) . . . . ?
Mo2 O24 Te1 O25 -177.7(2) . . . . ?
Mo2 O24 Te1 O32 -58.1(3) . . . . ?
Mo8 O24 Te1 O21 -57.0(3) . . . . ?
Mo8 O24 Te1 O25 62.7(3) . . . . ?
Mo8 O24 Te1 O32 -177.7(2) . . . . ?
Mo3 O32 Te1 O21 -57.1(3) . . . . ?
Mo3 O32 Te1 O25 -176.8(2) . . . . ?
Mo3 O32 Te1 O24 63.2(3) . . . . ?
Mo1 O21 Te1 O25 -177.5(2) . . . . ?
Mo1 O21 Te1 O32 62.9(3) . . . . ?
Mo1 O21 Te1 O24 -57.4(3) . . . . ?
Mo30 O21 Te1 O25 62.7(3) . . . . ?
Mo30 O21 Te1 O32 -57.0(3) . . . . ?
Mo30 O21 Te1 O24 -177.2(2) . . . . ?
Mo9 O24 Te1 O21 -177.5(2) . . . . ?
Mo9 O24 Te1 O25 -57.8(3) . . . . ?
Mo9 O24 Te1 O32 61.9(3) . . . . ?
Mo11 O25 Te1 O21 -176.8(2) . . . . ?
Mo11 O25 Te1 O32 -56.5(3) . . . . ?
Mo11 O25 Te1 O24 63.3(3) . . . . ?
Cu2 O2 C11 N9 -177.1(4) . . . . ?
Cu2 O2 C11 C12 -0.4(6) . . . . ?
Cu2 N4 C28 C27 -171.4(5) . . . . ?
Cu2 N3 C12 C11 6.5(6) . . . . ?
Cu2 N3 C12 C13 -174.0(4) . . . . ?
Cu4 O4 C4 N10 -169.0(4) . . . . ?
Cu4 O4 C4 C3 9.0(7) . . . . ?
Cu4 N8 N7 Cu3 3.3(8) . . . . ?
Cu4 N8 N7 C1 -175.7(5) . . . . ?
Cu4 N8 C3 C4 -1.0(6) . . . . ?
Cu4 N8 C3 C2 176.1(4) . . . . ?
Cu4 N6 N5 Cu3 -2.1(8) . . . . ?
Cu4 N6 N5 C23 -178.1(4) . . . . ?
Cu4 N6 C25 C24 178.5(5) . . . . ?
Cu3 O3 C22 N11 -176.2(4) . . . . ?
Cu3 O3 C22 C23 1.5(7) . . . . ?
Cu3 N5 C23 C22 2.7(6) . . . . ?
Cu3 N5 C23 C24 -177.9(4) . . . . ?
Cu3 N7 C1 C2 -178.6(5) . . . . ?
Cu1 O1 C15 N12 -170.2(4) . . . . ?
Cu1 O1 C15 C26 9.0(6) . . . . ?
Cu1 N1 N4 Cu2 -17.5(7) . . . . ?
Cu1 N1 N4 C28 170.6(5) . . . . ?
Cu1 N1 C26 C15 6.1(6) . . . . ?
Cu1 N1 C26 C27 -173.3(4) . . . . ?
Cu1 N2 N3 Cu2 -12.4(7) . . . . ?
Cu1 N2 N3 C12 176.4(4) . . . . ?
Cu1 N2 C14 C13 -175.9(5) . . . . ?
O9 Mo10 O8 Mo8 28.3(4) . . . . ?
O9 Mo10 O16 Mo11 0.3(6) . . . . ?
O9 Mo7 O12 Mo30 85.9(2) . . . . ?
O21 Mo7 O12 Mo30 2.1(2) . . . . ?
O21 Mo1 O20 Mo2 -52.1(4) . . . . ?
O21 Mo30 O35 Mo5 -53.4(4) . . . . ?
O25 Mo10 O8 Mo8 -55.2(4) . . . . ?
O25 Mo10 O16 Mo11 2.4(2) . . . . ?
O25 Mo12 O14 Mo10 1.84(19) . . . . ?
O25 Mo12 O23 Mo30 -52.6(4) . . . . ?
O25 Mo11 O30 Mo12 4.6(2) . . . . ?
O25 Mo11 O37 Mo4 -51.3(4) . . . . ?
O14 Mo10 O8 Mo8 -40.9(8) . . . . ?
O14 Mo10 O16 Mo11 -71.1(2) . . . . ?
O14 Mo12 O23 Mo30 -125.9(4) . . . . ?
O41 Mo5 O33 Mo12 -124.6(5) . . . . ?
O41 Mo4 O37 Mo11 124.9(4) . . . . ?
O41 Mo4 O36 Mo9 -54.7(7) . . . . ?
O39 Mo5 O41 Mo4 -72.3(2) . . . . ?
O39 Mo5 O33 Mo12 -25.6(8) . . . . ?
O39 Mo3 O34 Mo1 -125.9(5) . . . . ?
O42 Mo4 O37 Mo11 63.5(6) . . . . ?
O42 Mo4 O36 Mo9 -130.9(5) . . . . ?
O42 Mo3 O39 Mo5 -67.0(2) . . . . ?
O42 Mo3 O34 Mo1 -36.7(8) . . . . ?
O12 Mo30 O35 Mo5 -41.0(8) . . . . ?
O32 Mo5 O41 Mo4 0.5(2) . . . . ?
O32 Mo5 O33 Mo12 -50.3(5) . . . . ?
O32 Mo4 O37 Mo11 53.8(4) . . . . ?
O32 Mo4 O36 Mo9 -59.6(5) . . . . ?
O32 Mo3 O39 Mo5 5.3(2) . . . . ?
O32 Mo3 O34 Mo1 -52.4(5) . . . . ?
O34 Mo3 O39 Mo5 90.4(3) . . . . ?
O34 Mo1 O20 Mo2 31.6(4) . . . . ?
O33 Mo5 O41 Mo4 83.6(2) . . . . ?
O33 Mo12 O14 Mo10 -2.3(5) . . . . ?
O33 Mo12 O23 Mo30 30.1(4) . . . . ?
O8 Mo10 O16 Mo11 87.7(2) . . . . ?
O8 Mo8 O10 Mo7 33.5(5) . . . . ?
O8 Mo8 O13 Mo2 -0.3(6) . . . . ?
O30 Mo12 O14 Mo10 -70.6(2) . . . . ?
O30 Mo12 O23 Mo30 -31.7(7) . . . . ?
O30 Mo11 O37 Mo4 -125.4(4) . . . . ?
O20 Mo2 O31 Mo3 33.9(5) . . . . ?
O20 Mo2 O44 Mo9 -0.8(6) . . . . ?
O3 C22 C23 N5 -2.8(8) . . . . ?
O3 C22 C23 C24 178.0(7) . . . . ?
O31 Mo2 O44 Mo9 87.4(3) . . . . ?
O31 Mo3 O39 Mo5 6.4(6) . . . . ?
O31 Mo3 O34 Mo1 31.1(5) . . . . ?
O24 Mo2 O31 Mo3 -50.0(5) . . . . ?
O24 Mo2 O44 Mo9 2.8(2) . . . . ?
O24 Mo8 O10 Mo7 -48.2(5) . . . . ?
O24 Mo8 O13 Mo2 3.3(2) . . . . ?
O24 Mo9 O27 Mo11 -45.6(5) . . . . ?
O24 Mo9 O15 Mo8 1.7(2) . . . . ?
O2 C11 C12 N3 -4.1(7) . . . . ?
O2 C11 C12 C13 176.6(7) . . . . ?
O16 Mo10 O8 Mo8 -130.6(4) . . . . ?
O16 Mo11 O30 Mo12 -67.7(2) . . . . ?
O16 Mo11 O37 Mo4 -28.8(8) . . . . ?
O10 Mo7 O12 Mo30 7.8(6) . . . . ?
O10 Mo8 O13 Mo2 88.2(3) . . . . ?
O37 Mo4 O36 Mo9 24.2(5) . . . . ?
O37 Mo11 O30 Mo12 92.9(2) . . . . ?
O11 Mo7 O12 Mo30 -71.0(2) . . . . ?
O11 Mo1 O20 Mo2 -126.2(4) . . . . ?
O18 Mo1 O20 Mo2 -37.6(8) . . . . ?
O18 Mo30 O35 Mo5 -127.4(4) . . . . ?
O35 Mo5 O41 Mo4 -4.9(6) . . . . ?
O35 Mo5 O33 Mo12 32.3(5) . . . . ?
O36 Mo4 O37 Mo11 -32.0(5) . . . . ?
O36 Mo9 O27 Mo11 36.9(5) . . . . ?
O36 Mo9 O15 Mo8 -3.9(6) . . . . ?
O23 Mo12 O14 Mo10 85.3(2) . . . . ?
O23 Mo30 O35 Mo5 32.1(4) . . . . ?
O13 Mo2 O31 Mo3 -29.7(9) . . . . ?
O13 Mo2 O44 Mo9 -69.2(3) . . . . ?
O13 Mo8 O10 Mo7 -121.0(5) . . . . ?
O5 Mo7 O12 Mo30 -172.4(2) . . . . ?
O40 Mo5 O41 Mo4 -171.6(2) . . . . ?
O40 Mo5 O33 Mo12 131.7(5) . . . . ?
O7 Mo10 O8 Mo8 128.9(4) . . . . ?
O7 Mo10 O16 Mo11 -168.5(2) . . . . ?
O6 Mo8 O10 Mo7 135.8(5) . . . . ?
O6 Mo8 O13 Mo2 -166.4(3) . . . . ?
O44 Mo2 O31 Mo3 -124.2(5) . . . . ?
O44 Mo9 O27 Mo11 -25.5(8) . . . . ?
O44 Mo9 O15 Mo8 -70.1(3) . . . . ?
O27 Mo9 O15 Mo8 86.3(3) . . . . ?
O27 Mo11 O30 Mo12 9.4(6) . . . . ?
O27 Mo11 O37 Mo4 34.6(4) . . . . ?
O15 Mo8 O10 Mo7 -31.6(9) . . . . ?
O15 Mo8 O13 Mo2 -69.0(3) . . . . ?
O15 Mo9 O27 Mo11 -118.2(5) . . . . ?
O26 Mo12 O14 Mo10 -170.3(2) . . . . ?
O26 Mo12 O23 Mo30 131.8(4) . . . . ?
O4 C4 C3 N8 -5.5(8) . . . . ?
O4 C4 C3 C2 178.5(7) . . . . ?
O38 Mo3 O39 Mo5 -166.2(3) . . . . ?
O38 Mo3 O34 Mo1 131.7(5) . . . . ?
O43 Mo4 O37 Mo11 -135.8(4) . . . . ?
O43 Mo4 O36 Mo9 128.4(5) . . . . ?
N1 N4 C28 C27 -0.4(7) . . . . ?
N1 C26 C15 O1 -10.2(8) . . . . ?
N1 C26 C15 N12 169.1(5) . . . . ?
N1 C26 C27 C28 0.9(7) . . . . ?
N2 N3 C12 C11 180.0(5) . . . . ?
N2 N3 C12 C13 -0.5(7) . . . . ?
N2 C14 C13 C12 0.8(8) . . . . ?
N8 N7 C1 C2 0.3(7) . . . . ?
N8 C3 C2 C1 1.2(7) . . . . ?
N6 N5 C23 C22 179.7(5) . . . . ?
N6 N5 C23 C24 -1.0(7) . . . . ?
N11 C22 C23 N5 175.0(5) . . . . ?
N11 C22 C23 C24 -4.2(11) . . . . ?
N11 C21 C20 C19 -173.4(5) . . . . ?
N9 C11 C12 N3 172.8(5) . . . . ?
N9 C11 C12 C13 -6.6(11) . . . . ?
N9 C10 C9 C8 -179.5(5) . . . . ?
N10 C4 C3 N8 172.5(5) . . . . ?
N10 C4 C3 C2 -3.5(11) . . . . ?
N10 C5 C6 C7 -174.4(5) . . . . ?
N10 C5 C10 N9 -63.2(6) . . . . ?
N10 C5 C10 C9 174.8(5) . . . . ?
O22 Mo2 O31 Mo3 132.8(5) . . . . ?
O22 Mo2 O44 Mo9 -169.3(3) . . . . ?
N4 N1 C26 C15 178.2(5) . . . . ?
N4 N1 C26 C27 -1.2(7) . . . . ?
N4 C28 C27 C26 -0.3(8) . . . . ?
N5 N6 C25 C24 0.0(7) . . . . ?
N5 C23 C24 C25 0.9(7) . . . . ?
N12 C16 C21 N11 -62.1(6) . . . . ?
N12 C16 C21 C20 178.3(4) . . . . ?
N12 C16 C17 C18 179.7(5) . . . . ?
O28 Mo9 O27 Mo11 138.5(5) . . . . ?
O28 Mo9 O15 Mo8 -169.4(3) . . . . ?
N3 N2 C14 C13 -1.2(7) . . . . ?
N3 C12 C13 C14 -0.2(7) . . . . ?
O17 Mo1 O20 Mo2 131.0(5) . . . . ?
N7 N8 C3 C4 -178.2(5) . . . . ?
N7 N8 C3 C2 -1.1(7) . . . . ?
N7 C1 C2 C3 -0.9(7) . . . . ?
O29 Mo11 O30 Mo12 -166.3(3) . . . . ?
O29 Mo11 O37 Mo4 133.8(5) . . . . ?
O19 Mo30 O35 Mo5 133.9(4) . . . . ?
C22 N11 C21 C16 86.9(7) . . . . ?
C22 N11 C21 C20 -152.9(6) . . . . ?
C22 C23 C24 C25 -179.9(7) . . . . ?
C26 N1 N4 Cu2 172.9(4) . . . . ?
C26 N1 N4 C28 1.0(6) . . . . ?
C11 N9 C10 C5 93.6(7) . . . . ?
C11 N9 C10 C9 -144.2(6) . . . . ?
C11 C12 C13 C14 179.2(7) . . . . ?
C15 N12 C16 C21 93.4(6) . . . . ?
C15 N12 C16 C17 -142.9(6) . . . . ?
C15 C26 C27 C28 -178.3(7) . . . . ?
C4 N10 C5 C6 -151.9(5) . . . . ?
C4 N10 C5 C10 86.4(6) . . . . ?
C4 C3 C2 C1 177.3(7) . . . . ?
C3 N8 N7 Cu3 179.4(4) . . . . ?
C3 N8 N7 C1 0.5(7) . . . . ?
C5 N10 C4 O4 12.4(9) . . . . ?
C5 N10 C4 C3 -165.5(5) . . . . ?
C5 C6 C7 C8 55.6(7) . . . . ?
C5 C10 C9 C8 -57.2(7) . . . . ?
C16 N12 C15 O1 7.2(9) . . . . ?
C16 N12 C15 C26 -172.0(5) . . . . ?
C16 C21 C20 C19 -53.7(7) . . . . ?
C16 C17 C18 C19 58.2(8) . . . . ?
C6 C5 C10 N9 176.5(5) . . . . ?
C6 C5 C10 C9 54.5(6) . . . . ?
C6 C7 C8 C9 -57.7(7) . . . . ?
C23 C24 C25 N6 -0.6(7) . . . . ?
C21 N11 C22 O3 9.8(9) . . . . ?
C21 N11 C22 C23 -167.9(5) . . . . ?
C21 C16 C17 C18 -57.7(7) . . . . ?
C10 N9 C11 O2 0.2(9) . . . . ?
C10 N9 C11 C12 -176.4(5) . . . . ?
C10 C5 C6 C7 -53.8(6) . . . . ?
C10 C9 C8 C7 59.2(7) . . . . ?
C14 N2 N3 Cu2 172.3(5) . . . . ?
C14 N2 N3 C12 1.0(6) . . . . ?
C17 C16 C21 N11 174.9(5) . . . . ?
C17 C16 C21 C20 55.3(6) . . . . ?
C27 C26 C15 O1 169.0(7) . . . . ?
C27 C26 C15 N12 -11.7(11) . . . . ?
C20 C19 C18 C17 -56.7(7) . . . . ?
C25 N6 N5 Cu3 176.5(5) . . . . ?
C25 N6 N5 C23 0.6(6) . . . . ?
C18 C19 C20 C21 54.9(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 1126Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
6.8[H2O], 0.258[NO3] per Asymmetric Unit 
which account for 304 electrons 
per unit cell.
;
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 0.500 456 136 '13.6 H2O'
2 0.000 0.500 0.500 107 16 '0.516 NO3-'
3 0.500 0.500 0.000 456 136 '13.6 H2O'
4 0.500 1.000 0.000 107 17 '0.516 NO3-'

_platon_squeeze_void_probe_radius 1.20
_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_6
_database_code_depnum_ccdc_archive 'CCDC 2381066'
loop_
_audit_author_name
_audit_author_address
'Jingyi Ma'
;Bohai University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C14 H20 Mo4 N6 O16 Zn'
_chemical_formula_sum            'C14 H20 Mo4 N6 O16 Zn'
_chemical_formula_weight         977.467
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.7256(4)
_cell_length_b                   16.1956(7)
_cell_length_c                   17.6443(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.292(2)
_cell_angle_gamma                90
_cell_volume                     2704.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.49
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.6544.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1862.657
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.9944
_diffrn_reflns_Laue_measured_fraction_max 0.9944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96760
_diffrn_reflns_point_group_measured_fraction_full 0.9944
_diffrn_reflns_point_group_measured_fraction_max 0.9944
_diffrn_reflns_theta_full        25.0271
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3897
_reflns_number_total             4754
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.3452
_refine_diff_density_min         -0.9828
_refine_diff_density_rms         0.2020
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             9.4651
_refine_ls_goodness_of_fit_ref   1.1145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.1145
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+10.6499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0760
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 C8(H8a,H8b)
2.b Rotating group:
 O1W(H1Wa,H1Wb)
2.c Ternary CH refined with riding coordinates:
 C10(H10), C5(H5)
2.d Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C7(H7a,H7b), C6(H6a,H6b)
2.e Aromatic/amide H refined with riding coordinates:
 N6(H6), N4(H4), N2(H2), N3(H3), C14(H14), C3(H3a), C13(H13), C4(H4a)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Mo4 Mo 0.63002(4) 0.44323(3) 1.01676(3) 0.02073(12) Uani 1.000000 .
Mo3 Mo 1.12618(4) 0.42576(3) 1.02097(3) 0.01921(11) Uani 1.000000 .
Mo1 Mo 0.84380(4) 0.41008(3) 0.86536(3) 0.02196(12) Uani 1.000000 .
Mo2 Mo 1.12725(5) 0.49184(3) 0.83590(3) 0.02486(12) Uani 1.000000 .
Zn1 Zn 0.59282(7) 0.49768(4) 0.69277(4) 0.03055(16) Uani 1.000000 .
O11 O 0.7631(3) 0.4572(2) 0.9471(2) 0.0221(8) Uani 1.000000 .
O9 O 1.0119(3) 0.4879(2) 1.07743(19) 0.0190(7) Uani 1.000000 .
O7 O 1.2375(3) 0.4412(2) 0.9468(2) 0.0221(8) Uani 1.000000 .
O14 O 0.4906(3) 0.4790(2) 1.0640(2) 0.0245(8) Uani 1.000000 .
O10 O 0.9975(3) 0.3569(2) 0.9711(2) 0.0246(8) Uani 1.000000 .
O12 O 0.7583(4) 0.4132(2) 1.1049(2) 0.0280(8) Uani 1.000000 .
O2 O 0.7540(4) 0.4718(2) 0.7918(2) 0.0287(8) Uani 1.000000 .
O4 O 1.0107(4) 0.3976(2) 0.8254(2) 0.0281(8) Uani 1.000000 .
O5 O 1.0251(4) 0.5593(3) 0.7734(2) 0.0349(9) Uani 1.000000 .
O13 O 0.5765(4) 0.3486(2) 0.9820(2) 0.0338(9) Uani 1.000000 .
O8 O 1.2296(4) 0.3693(2) 1.0917(2) 0.0320(9) Uani 1.000000 .
O3 O 0.7619(4) 0.3181(2) 0.8499(2) 0.0369(10) Uani 1.000000 .
O1W O 0.4914(4) 0.5515(3) 0.7756(2) 0.0370(10) Uani 1.000000 .
H1Wa H 0.541(3) 0.543(3) 0.8212(3) 0.0555(15) Uiso 1.000000 GR
H1Wb H 0.414(3) 0.526(2) 0.774(2) 0.0555(15) Uiso 1.000000 GR
O15 O 0.5734(4) 0.4501(3) 0.3932(2) 0.0399(10) Uani 1.000000 .
O6 O 1.2490(4) 0.4579(3) 0.7877(2) 0.0425(11) Uani 1.000000 .
O1 O 0.7105(4) 0.4251(3) 0.6249(2) 0.0391(10) Uani 1.000000 .
N1 N 0.5080(5) 0.3806(3) 0.6940(3) 0.0298(11) Uani 1.000000 .
N5 N 0.3226(5) 0.3900(3) 0.3289(3) 0.0298(11) Uani 1.000000 .
N6 N 0.2010(5) 0.3493(3) 0.3080(3) 0.0337(11) Uani 1.000000 .
H6 H 0.1265(5) 0.3681(3) 0.2767(3) 0.0405(14) Uiso 1.000000 R
N4 N 0.6575(5) 0.3266(3) 0.4423(3) 0.0376(12) Uani 1.000000 .
H4 H 0.6407(5) 0.2746(3) 0.4445(3) 0.0451(14) Uiso 1.000000 R
N2 N 0.4040(5) 0.3429(3) 0.7181(3) 0.0383(12) Uani 1.000000 .
H2 H 0.3492(5) 0.3670(3) 0.7431(3) 0.0460(15) Uiso 1.000000 R
N3 N 0.7583(5) 0.2920(3) 0.5999(3) 0.0384(12) Uani 1.000000 .
H3 H 0.7445(5) 0.2418(3) 0.6123(3) 0.0461(15) Uiso 1.000000 R
C2 C 0.5692(6) 0.3225(3) 0.6602(3) 0.0315(13) Uani 1.000000 .
C1 C 0.6860(6) 0.3504(4) 0.6271(3) 0.0322(13) Uani 1.000000 .
C11 C 0.5561(6) 0.3752(4) 0.4046(3) 0.0317(13) Uani 1.000000 .
C9 C 0.8999(7) 0.3621(4) 0.4264(4) 0.0485(17) Uani 1.000000 .
H9a H 0.9089(7) 0.3080(4) 0.4046(4) 0.058(2) Uiso 1.000000 R
H9b H 0.8626(7) 0.3997(4) 0.3839(4) 0.058(2) Uiso 1.000000 R
C10 C 0.7991(6) 0.3577(4) 0.4808(4) 0.0405(15) Uani 1.000000 .
H10 H 0.7877(6) 0.4138(4) 0.4993(4) 0.0486(18) Uiso 1.000000 R
C12 C 0.4113(6) 0.3392(4) 0.3754(3) 0.0311(13) Uani 1.000000 .
C14 C 0.2100(7) 0.2748(4) 0.3421(4) 0.0407(15) Uani 1.000000 .
H14 H 0.1375(7) 0.2363(4) 0.3371(4) 0.0488(18) Uiso 1.000000 R
C3 C 0.5005(8) 0.2478(4) 0.6618(4) 0.0528(19) Uani 1.000000 .
H3a H 0.5219(8) 0.1975(4) 0.6417(4) 0.063(2) Uiso 1.000000 R
C13 C 0.3445(6) 0.2660(4) 0.3853(4) 0.0403(15) Uani 1.000000 .
H13 H 0.3830(6) 0.2206(4) 0.4149(4) 0.0484(18) Uiso 1.000000 R
C5 C 0.8589(6) 0.3050(4) 0.5509(4) 0.0435(16) Uani 1.000000 .
H5 H 0.8770(6) 0.2506(4) 0.5309(4) 0.0522(19) Uiso 1.000000 R
C4 C 0.3955(8) 0.2634(4) 0.6988(4) 0.054(2) Uani 1.000000 .
H4a H 0.3299(8) 0.2256(4) 0.7088(4) 0.065(2) Uiso 1.000000 R
C8 C 1.0452(8) 0.3924(5) 0.4717(6) 0.071(3) Uani 1.000000 .
H8a H 1.1048(8) 0.3652(5) 0.4405(6) 0.085(3) Uiso 1.000000 R
H8b H 1.0750(8) 0.4542(5) 0.4673(6) 0.085(3) Uiso 1.000000 R
C7 C 1.1041(7) 0.3451(6) 0.5428(5) 0.066(2) Uani 1.000000 .
H7a H 1.1295(7) 0.2903(6) 0.5287(5) 0.079(3) Uiso 1.000000 R
H7b H 1.1894(7) 0.3720(6) 0.5714(5) 0.079(3) Uiso 1.000000 R
C6 C 1.0006(7) 0.3378(5) 0.5948(4) 0.0558(19) Uani 1.000000 .
H6a H 0.9876(7) 0.3917(5) 0.6162(4) 0.067(2) Uiso 1.000000 R
H6b H 1.0393(7) 0.3011(5) 0.6379(4) 0.067(2) Uiso 1.000000 R


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 O11 1.992(3) . ?
Mo4 O7 2.279(3) 3_767 ?
Mo4 O14 1.841(3) . ?
Mo4 O14 2.056(3) 3_667 ?
Mo4 O12 1.822(4) . ?
Mo4 O13 1.688(4) . ?
Mo3 O11 2.189(3) 3_767 ?
Mo3 O9 1.936(3) . ?
Mo3 O9 2.388(3) 3_767 ?
Mo3 O7 1.898(3) . ?
Mo3 O10 1.755(3) . ?
Mo3 O8 1.682(4) . ?
Mo1 O11 1.949(3) . ?
Mo1 O9 2.251(3) 3_767 ?
Mo1 O10 2.275(3) . ?
Mo1 O2 1.711(4) . ?
Mo1 O4 1.923(3) . ?
Mo1 O3 1.682(4) . ?
Mo2 O9 2.287(3) 3_767 ?
Mo2 O7 2.165(3) . ?
Mo2 O12 2.040(4) 3_767 ?
Mo2 O4 1.884(4) . ?
Mo2 O5 1.700(4) . ?
Mo2 O6 1.700(4) . ?
Zn1 O2 2.104(4) . ?
Zn1 O1W 2.129(4) . ?
Zn1 O15 2.122(4) 3_666 ?
Zn1 O1 2.180(4) . ?
Zn1 N1 2.069(5) . ?
Zn1 N5 2.068(5) 3_666 ?
O15 C11 1.247(7) . ?
O1 C1 1.235(7) . ?
N1 N2 1.333(6) . ?
N1 C2 1.326(7) . ?
N5 N6 1.330(6) . ?
N5 C12 1.330(7) . ?
N6 C14 1.341(7) . ?
N4 C11 1.317(7) . ?
N4 C10 1.477(7) . ?
N2 C4 1.329(8) . ?
N3 C1 1.332(7) . ?
N3 C5 1.463(8) . ?
C2 C1 1.464(8) . ?
C2 C3 1.385(8) . ?
C11 C12 1.501(8) . ?
C9 C10 1.523(8) . ?
C9 C8 1.535(10) . ?
C10 C5 1.504(9) . ?
C12 C13 1.383(8) . ?
C14 C13 1.362(8) . ?
C3 C4 1.357(9) . ?
C5 C6 1.513(9) . ?
C8 C7 1.470(12) . ?
C7 C6 1.514(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
O7 Mo4 O11 71.07(13) 3_767 . ?
O14 Mo4 O11 153.43(15) . . ?
O14 Mo4 O11 81.42(13) 3_667 . ?
O14 Mo4 O7 83.56(13) 3_667 3_767 ?
O14 Mo4 O7 92.36(14) . 3_767 ?
O12 Mo4 O11 98.17(15) . . ?
O12 Mo4 O7 75.33(14) . 3_767 ?
O12 Mo4 O14 157.68(16) . 3_667 ?
O12 Mo4 O14 97.40(16) . . ?
O13 Mo4 O11 93.93(16) . . ?
O13 Mo4 O7 162.79(15) . 3_767 ?
O13 Mo4 O14 102.99(17) . 3_667 ?
O13 Mo4 O14 104.63(17) . . ?
O13 Mo4 O12 99.30(18) . . ?
O9 Mo3 O11 80.85(12) 3_767 3_767 ?
O9 Mo3 O11 73.99(13) . 3_767 ?
O7 Mo3 O11 74.83(13) . 3_767 ?
O7 Mo3 O9 140.58(14) . . ?
O7 Mo3 O9 74.69(12) . 3_767 ?
O10 Mo3 O11 158.69(15) . 3_767 ?
O10 Mo3 O9 77.92(14) . 3_767 ?
O10 Mo3 O9 99.25(15) . . ?
O10 Mo3 O7 101.08(15) . . ?
O8 Mo3 O11 96.01(16) . 3_767 ?
O8 Mo3 O9 176.83(15) . 3_767 ?
O8 Mo3 O9 102.51(16) . . ?
O8 Mo3 O7 104.17(16) . . ?
O8 Mo3 O10 105.24(18) . . ?
O9 Mo1 O11 72.32(13) 3_767 . ?
O10 Mo1 O11 80.90(13) . . ?
O10 Mo1 O9 71.70(12) . 3_767 ?
O2 Mo1 O11 96.34(16) . . ?
O2 Mo1 O9 93.90(15) . 3_767 ?
O2 Mo1 O10 165.53(15) . . ?
O4 Mo1 O11 146.06(15) . . ?
O4 Mo1 O9 75.50(13) . 3_767 ?
O4 Mo1 O10 79.05(14) . . ?
O4 Mo1 O2 96.31(16) . . ?
O3 Mo1 O11 102.15(17) . . ?
O3 Mo1 O9 161.11(16) . 3_767 ?
O3 Mo1 O10 89.70(16) . . ?
O3 Mo1 O2 104.75(19) . . ?
O3 Mo1 O4 104.83(18) . . ?
O7 Mo2 O9 72.32(12) . 3_767 ?
O12 Mo2 O9 83.46(13) 3_767 3_767 ?
O12 Mo2 O7 73.97(13) 3_767 . ?
O4 Mo2 O9 75.33(13) . 3_767 ?
O4 Mo2 O7 86.79(14) . . ?
O4 Mo2 O12 154.93(15) . 3_767 ?
O5 Mo2 O9 89.65(15) . 3_767 ?
O5 Mo2 O7 157.44(17) . . ?
O5 Mo2 O12 90.96(17) . 3_767 ?
O5 Mo2 O4 101.97(17) . . ?
O6 Mo2 O9 165.53(18) . 3_767 ?
O6 Mo2 O7 94.16(17) . . ?
O6 Mo2 O12 98.02(18) . 3_767 ?
O6 Mo2 O4 99.30(18) . . ?
O6 Mo2 O5 104.7(2) . . ?
O1W Zn1 O2 83.44(15) . . ?
O15 Zn1 O2 166.63(16) 3_666 . ?
O15 Zn1 O1W 86.02(17) 3_666 . ?
O1 Zn1 O2 87.92(15) . . ?
O1 Zn1 O1W 169.17(16) . . ?
O1 Zn1 O15 103.41(17) . 3_666 ?
N1 Zn1 O2 91.82(16) . . ?
N1 Zn1 O1W 96.85(17) . . ?
N1 Zn1 O15 97.59(17) . 3_666 ?
N1 Zn1 O1 76.85(16) . . ?
N5 Zn1 O2 94.38(16) 3_666 . ?
N5 Zn1 O1W 91.92(17) 3_666 . ?
N5 Zn1 O15 77.75(17) 3_666 3_666 ?
N5 Zn1 O1 95.25(17) 3_666 . ?
N5 Zn1 N1 169.79(18) 3_666 . ?
Mo3 O11 Mo4 106.89(15) 3_767 . ?
Mo1 O11 Mo4 147.28(19) . . ?
Mo1 O11 Mo3 105.76(15) . 3_767 ?
Mo1 O9 Mo3 94.85(12) 3_767 3_767 ?
Mo1 O9 Mo3 103.87(14) 3_767 . ?
Mo2 O9 Mo3 94.69(11) 3_767 3_767 ?
Mo2 O9 Mo3 156.44(17) 3_767 . ?
Mo2 O9 Mo1 89.92(12) 3_767 3_767 ?
Mo3 O7 Mo4 106.78(15) . 3_767 ?
Mo2 O7 Mo4 94.28(13) . 3_767 ?
Mo2 O7 Mo3 115.51(15) . . ?
Mo1 O10 Mo3 115.40(17) . . ?
Mo2 O12 Mo4 114.95(18) 3_767 . ?
Zn1 O2 Mo1 154.1(2) . . ?
Mo2 O4 Mo1 114.74(18) . . ?
C11 O15 Zn1 113.2(4) . 3_666 ?
C1 O1 Zn1 112.5(4) . . ?
N2 N1 Zn1 139.2(4) . . ?
C2 N1 Zn1 115.1(4) . . ?
C2 N1 N2 105.7(5) . . ?
N6 N5 Zn1 138.7(4) . 3_666 ?
C12 N5 Zn1 115.4(4) . 3_666 ?
C12 N5 N6 105.9(5) . . ?
C14 N6 N5 111.1(5) . . ?
C10 N4 C11 122.6(5) . . ?
C4 N2 N1 111.6(5) . . ?
C5 N3 C1 126.2(5) . . ?
C1 C2 N1 115.5(5) . . ?
C3 C2 N1 110.1(5) . . ?
C3 C2 C1 134.4(6) . . ?
N3 C1 O1 124.3(5) . . ?
C2 C1 O1 119.1(5) . . ?
C2 C1 N3 116.5(5) . . ?
N4 C11 O15 123.3(6) . . ?
C12 C11 O15 118.2(5) . . ?
C12 C11 N4 118.4(5) . . ?
C8 C9 C10 109.7(6) . . ?
C9 C10 N4 113.1(5) . . ?
C5 C10 N4 109.2(5) . . ?
C5 C10 C9 111.2(5) . . ?
C11 C12 N5 113.4(5) . . ?
C13 C12 N5 110.5(5) . . ?
C13 C12 C11 136.1(5) . . ?
C13 C14 N6 107.5(5) . . ?
C4 C3 C2 105.4(6) . . ?
C14 C13 C12 105.0(5) . . ?
C10 C5 N3 112.5(5) . . ?
C6 C5 N3 113.7(5) . . ?
C6 C5 C10 110.9(6) . . ?
C3 C4 N2 107.2(6) . . ?
C7 C8 C9 114.2(6) . . ?
C6 C7 C8 112.0(6) . . ?
C7 C6 C5 111.8(6) . . ?

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
Zn1 O15 C11 N4 165.1(4) 3_666 . . . ?
Zn1 O15 C11 C12 -16.3(4) 3_666 . . . ?
Zn1 O1 C1 N3 -170.2(4) . . . . ?
Zn1 O1 C1 C2 10.8(4) . . . . ?
Zn1 N1 N2 C4 176.9(7) . . . . ?
Zn1 N1 C2 C1 -0.4(4) . . . . ?
Zn1 N1 C2 C3 -177.7(5) . . . . ?
Zn1 N5 N6 C14 179.4(6) 3_666 . . . ?
Zn1 N5 C12 C11 1.4(4) 3_666 . . . ?
Zn1 N5 C12 C13 -179.4(4) 3_666 . . . ?
O15 C11 N4 C10 5.5(7) . . . . ?
O15 C11 C12 N5 10.5(6) . . . . ?
O15 C11 C12 C13 -168.4(5) . . . . ?
O1 C1 N3 C5 -12.1(8) . . . . ?
O1 C1 C2 N1 -7.5(6) . . . . ?
O1 C1 C2 C3 168.9(6) . . . . ?
N1 N2 C4 C3 1.4(6) . . . . ?
N1 C2 C1 N3 173.5(5) . . . . ?
N1 C2 C3 C4 -0.5(6) . . . . ?
N5 N6 C14 C13 -1.8(5) . . . . ?
N5 C12 C11 N4 -170.9(5) . . . . ?
N5 C12 C13 C14 0.1(6) . . . . ?
N6 C14 C13 C12 1.0(6) . . . . ?
N4 C11 C12 C13 10.2(8) . . . . ?
N4 C10 C9 C8 -178.3(6) . . . . ?
N4 C10 C5 N3 -48.2(6) . . . . ?
N4 C10 C5 C6 -176.7(5) . . . . ?
N2 C4 C3 C2 -0.5(7) . . . . ?
N3 C1 C2 C3 -10.2(8) . . . . ?
N3 C5 C10 C9 -173.7(5) . . . . ?
N3 C5 C6 C7 176.3(6) . . . . ?
C11 C12 C13 C14 179.0(8) . . . . ?
C9 C10 C5 C6 57.8(6) . . . . ?
C9 C8 C7 C6 -51.6(7) . . . . ?
C10 C5 C6 C7 -55.7(7) . . . . ?
C5 C6 C7 C8 52.5(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
