# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2109197'
loop_
_audit_author_name
_audit_author_address
luu
;BoHai University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Cu2 Mo6 N12 O34 Te, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Cu2 Mo6 N12 O38 Te'
_chemical_formula_weight         2035.11
_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      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                   8.8592(5)
_cell_length_b                   10.4121(5)
_cell_length_c                   16.3491(9)
_cell_angle_alpha                76.4660(10)
_cell_angle_beta                 82.1350(10)
_cell_angle_gamma                70.5420(10)
_cell_volume                     1379.61(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             6846
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3WA-H3WA_$1
 2.3 with sigma of 0.02
 H2WA-H4WB
 2.8 with sigma of 0.02
 N4_$2-O4
 3.2 with sigma of 0.02
 H5WA-H4WA
 2.4 with sigma of 0.02
 H4WB_$3-H5
 2.2 with sigma of 0.02
 H4WB_$3-H7
 2.3 with sigma of 0.02
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C16(H16), C2(H2), C3(H3), C10(H10), C7(H7), C14(H14),
 C11(H11), C8(H8), C15(H15), N6(H6)
;
_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
Te1 Te 0.500000 0.000000 1.000000 0.01545(11) Uani 1 2 d S . P . .
Mo1 Mo 0.30686(5) 0.08982(4) 0.82811(3) 0.01903(11) Uani 1 1 d . . . . .
Mo3 Mo 0.78180(5) -0.30403(4) 1.03640(3) 0.01993(11) Uani 1 1 d . . . . .
Mo2 Mo 0.58569(5) -0.21137(4) 0.86639(3) 0.02134(11) Uani 1 1 d . . . . .
Cu1 Cu -0.12211(8) 0.24493(7) 0.86220(4) 0.02606(16) Uani 1 1 d D . . . .
O4 O 0.3085(4) 0.2651(3) 0.8506(2) 0.0208(8) Uani 1 1 d D . . . .
O6 O 0.2801(4) 0.0702(3) 0.9720(2) 0.0195(7) Uani 1 1 d . . . . .
O9 O 0.5507(4) 0.0113(3) 0.88027(19) 0.0180(7) Uani 1 1 d . . . . .
O8 O 0.4809(4) 0.1912(3) 0.9959(2) 0.0193(7) Uani 1 1 d . . . . .
O12 O 0.7876(4) -0.2584(4) 0.9172(2) 0.0241(8) Uani 1 1 d . . . . .
O7 O 0.3596(4) -0.1073(4) 0.8524(2) 0.0230(8) Uani 1 1 d . . . . .
O14 O 0.9781(4) -0.3320(4) 1.0526(2) 0.0307(9) Uani 1 1 d . . . . .
O11 O 0.5625(5) -0.3723(4) 0.8865(2) 0.0324(9) Uani 1 1 d . . . . .
O1W O -0.3448(5) 0.3506(4) 0.8948(3) 0.0376(10) Uani 1 1 d G . . . .
H1WA H -0.362564 0.427964 0.909110 0.056 Uiso 1 1 d DG U . . .
H1WB H -0.398165 0.308150 0.931926 0.056 Uiso 1 1 d DG U . . .
O1 O 0.0997(4) 0.1316(4) 0.8261(2) 0.0298(9) Uani 1 1 d . . . . .
O13 O 0.7547(5) -0.4626(4) 1.0578(2) 0.0349(10) Uani 1 1 d . . . . .
O10 O 0.6588(5) -0.1820(4) 0.7644(2) 0.0334(9) Uani 1 1 d . . . . .
N1 N -0.0883(5) 0.3962(4) 0.7666(3) 0.0236(10) Uani 1 1 d . . . . .
O5 O 0.3805(5) 0.1211(4) 0.7271(2) 0.0317(9) Uani 1 1 d . . . . .
O3W O -0.1215(5) 0.1149(4) 0.9689(3) 0.0489(12) Uani 1 1 d . . . . .
H3WA H -0.111584 0.028518 0.963085 0.073 Uiso 1 1 d DR U . . .
H3WB H -0.216606 0.137610 0.998046 0.073 Uiso 1 1 d R U . . .
O3 O 0.3522(6) 1.3258(4) 0.5174(3) 0.0506(13) Uani 1 1 d . . . . .
N5 N 0.1134(5) 0.7748(4) 0.6040(3) 0.0266(10) Uani 1 1 d . . . . .
H5 H 0.086177 0.778907 0.656100 0.032 Uiso 1 1 calc DR U . . .
N2 N -0.0108(6) 0.6000(5) 0.7223(3) 0.0313(11) Uani 1 1 d . . . . .
O2 O 0.1196(6) 0.6492(5) 0.5065(3) 0.0509(13) Uani 1 1 d . . . . .
N4 N 0.5809(6) 1.5646(5) 0.2646(3) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.5234(6) 1.3551(5) 0.3083(3) 0.0343(12) Uani 1 1 d . . . . .
C1 C -0.0667(7) 0.5099(5) 0.7809(3) 0.0273(12) Uani 1 1 d . . . . .
H1 H -0.092215 0.527876 0.835021 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1793(6) 0.8794(5) 0.5555(3) 0.0243(12) Uani 1 1 d . . . . .
C4 C 0.0238(6) 0.5740(5) 0.6452(3) 0.0241(11) Uani 1 1 d . . . . .
C9 C 0.3028(7) 1.0893(5) 0.4690(3) 0.0267(12) Uani 1 1 d . . . . .
O5W O 0.1382(7) -0.2320(7) 0.8958(5) 0.093(2) Uani 1 1 d G . . . .
H5WA H 0.226024 -0.216509 0.876707 0.140 Uiso 1 1 d DG U . . .
H5WB H 0.163209 -0.320158 0.909096 0.140 Uiso 1 1 d G U . . .
C16 C 0.5844(8) 1.4424(6) 0.2533(3) 0.0345(14) Uani 1 1 d . . . . .
H16 H 0.633231 1.415980 0.203161 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3853(7) 1.3006(6) 0.4462(3) 0.0302(13) Uani 1 1 d . . . . .
C13 C 0.4540(7) 1.3977(6) 0.3791(3) 0.0294(13) Uani 1 1 d . . . . .
C5 C 0.0894(7) 0.6719(6) 0.5777(4) 0.0304(13) Uani 1 1 d . . . . .
C2 C -0.0541(7) 0.3714(6) 0.6892(3) 0.0323(14) Uani 1 1 d . . . . .
H2 H -0.068585 0.292993 0.677858 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0025(8) 0.4592(6) 0.6254(4) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.025694 0.442021 0.571008 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2852(7) 0.9942(6) 0.4275(4) 0.0344(14) Uani 1 1 d . . . . .
H10 H 0.315713 1.000367 0.370288 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2000(7) 0.9724(6) 0.5964(4) 0.0357(15) Uani 1 1 d . . . . .
H7 H 0.172341 0.964161 0.653909 0.043 Uiso 1 1 calc DR U . . .
C14 C 0.4455(8) 1.5237(6) 0.3948(4) 0.0378(15) Uani 1 1 d . . . . .
H14 H 0.396565 1.550382 0.444910 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2228(7) 0.8899(6) 0.4701(3) 0.0345(14) Uani 1 1 d . . . . .
H11 H 0.210031 0.827089 0.441568 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2608(8) 1.0778(6) 0.5549(3) 0.0371(15) Uani 1 1 d . . . . .
H8 H 0.273485 1.140210 0.583797 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5114(8) 1.6095(6) 0.3343(4) 0.0400(16) Uani 1 1 d . . . . .
H15 H 0.507355 1.696306 0.342070 0.048 Uiso 1 1 calc R U . . .
N6 N 0.3661(6) 1.1953(5) 0.4211(3) 0.0310(11) Uani 1 1 d . . . . .
H6 H 0.395577 1.190247 0.369268 0.037 Uiso 1 1 calc R U . . .
O2W O -0.2220(5) 0.1387(5) 0.7876(3) 0.0487(12) Uani 1 1 d . . . . .
H2WA H -0.306376 0.116206 0.814876 0.073 Uiso 1 1 d DR U . . .
H2WB H -0.263500 0.197172 0.741317 0.073 Uiso 1 1 d R U . . .
O4W O -0.0361(7) -0.1176(5) 0.7630(3) 0.0771(19) Uani 1 1 d G . . . .
H4WA H 0.001344 -0.082045 0.794195 0.116 Uiso 1 1 d DG U . . .
H4WB H -0.066727 -0.052547 0.720627 0.116 Uiso 1 1 d DG 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
Te1 O6 1.918(3) . ?
Te1 O6 1.918(3) 2_657 ?
Te1 O9 1.933(3) . ?
Te1 O9 1.932(3) 2_657 ?
Te1 O8 1.927(3) 2_657 ?
Te1 O8 1.927(3) . ?
Mo1 O4 1.949(3) . ?
Mo1 O6 2.300(3) . ?
Mo1 O9 2.250(3) . ?
Mo1 O7 1.903(3) . ?
Mo1 O1 1.743(4) . ?
Mo1 O5 1.690(3) . ?
Mo3 O4 1.986(3) 2_657 ?
Mo3 O6 2.285(3) 2_657 ?
Mo3 O8 2.302(3) 2_657 ?
Mo3 O12 1.893(3) . ?
Mo3 O14 1.712(4) . ?
Mo3 O13 1.696(4) . ?
Mo2 O9 2.296(3) . ?
Mo2 O8 2.288(3) 2_657 ?
Mo2 O12 1.939(4) . ?
Mo2 O7 1.949(4) . ?
Mo2 O11 1.707(3) . ?
Mo2 O10 1.700(3) . ?
Cu1 O14 2.498(4) 2_657 ?
Cu1 O1W 1.982(4) . ?
Cu1 O1 2.016(4) . ?
Cu1 N1 2.012(4) . ?
Cu1 O3W 1.941(4) . ?
Cu1 O2W 2.253(4) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8494 . ?
N1 C1 1.336(6) . ?
N1 C2 1.325(6) . ?
O3W H3WA 0.9005 . ?
O3W H3WB 0.8962 . ?
O3 C12 1.227(6) . ?
N5 H5 0.8600 . ?
N5 C6 1.432(6) . ?
N5 C5 1.331(7) . ?
N2 C1 1.342(6) . ?
N2 C4 1.325(6) . ?
O2 C5 1.217(6) . ?
N4 C16 1.317(7) . ?
N4 C15 1.328(7) . ?
N3 C16 1.319(6) . ?
N3 C13 1.333(7) . ?
C1 H1 0.9300 . ?
C6 C7 1.369(7) . ?
C6 C11 1.385(7) . ?
C4 C5 1.512(7) . ?
C4 C3 1.385(7) . ?
C9 C10 1.383(7) . ?
C9 C8 1.390(7) . ?
C9 N6 1.426(6) . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8503 . ?
C16 H16 0.9300 . ?
C12 C13 1.518(7) . ?
C12 N6 1.324(7) . ?
C13 C14 1.371(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.382(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(7) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
N6 H6 0.8600 . ?
O2W H2WA 0.8880 . ?
O2W H2WB 0.8882 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?

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
O6 Te1 O6 180.0 . 2_657 ?
O6 Te1 O9 94.42(14) 2_657 . ?
O6 Te1 O9 94.42(14) . 2_657 ?
O6 Te1 O9 85.58(14) 2_657 2_657 ?
O6 Te1 O9 85.58(14) . . ?
O6 Te1 O8 94.46(14) . 2_657 ?
O6 Te1 O8 85.54(14) 2_657 2_657 ?
O6 Te1 O8 85.54(14) . . ?
O6 Te1 O8 94.46(14) 2_657 . ?
O9 Te1 O9 180.0 2_657 . ?
O8 Te1 O9 94.50(13) 2_657 2_657 ?
O8 Te1 O9 94.50(13) . . ?
O8 Te1 O9 85.50(13) 2_657 . ?
O8 Te1 O9 85.50(13) . 2_657 ?
O8 Te1 O8 180.0(2) 2_657 . ?
O4 Mo1 O6 72.80(12) . . ?
O4 Mo1 O9 82.58(13) . . ?
O9 Mo1 O6 70.17(11) . . ?
O7 Mo1 O4 152.90(14) . . ?
O7 Mo1 O6 85.25(13) . . ?
O7 Mo1 O9 74.98(13) . . ?
O1 Mo1 O4 97.24(16) . . ?
O1 Mo1 O6 89.84(15) . . ?
O1 Mo1 O9 159.22(14) . . ?
O1 Mo1 O7 98.44(16) . . ?
O5 Mo1 O4 94.42(15) . . ?
O5 Mo1 O6 160.20(15) . . ?
O5 Mo1 O9 93.63(16) . . ?
O5 Mo1 O7 101.89(16) . . ?
O5 Mo1 O1 107.07(18) . . ?
O4 Mo3 O6 72.50(12) 2_657 2_657 ?
O4 Mo3 O8 81.67(13) 2_657 2_657 ?
O6 Mo3 O8 69.39(11) 2_657 2_657 ?
O12 Mo3 O4 152.04(14) . 2_657 ?
O12 Mo3 O6 85.06(13) . 2_657 ?
O12 Mo3 O8 74.79(13) . 2_657 ?
O14 Mo3 O4 96.74(16) . 2_657 ?
O14 Mo3 O6 91.87(15) . 2_657 ?
O14 Mo3 O8 160.86(15) . 2_657 ?
O14 Mo3 O12 100.55(16) . . ?
O13 Mo3 O4 93.47(15) . 2_657 ?
O13 Mo3 O6 158.20(15) . 2_657 ?
O13 Mo3 O8 92.54(16) . 2_657 ?
O13 Mo3 O12 102.34(17) . . ?
O13 Mo3 O14 106.60(19) . . ?
O8 Mo2 O9 69.71(11) 2_657 . ?
O12 Mo2 O9 85.15(13) . . ?
O12 Mo2 O8 74.31(13) . 2_657 ?
O12 Mo2 O7 153.27(14) . . ?
O7 Mo2 O9 73.08(13) . . ?
O7 Mo2 O8 83.53(13) . 2_657 ?
O11 Mo2 O9 159.24(15) . . ?
O11 Mo2 O8 91.92(15) . 2_657 ?
O11 Mo2 O12 99.49(17) . . ?
O11 Mo2 O7 95.96(16) . . ?
O10 Mo2 O9 92.91(15) . . ?
O10 Mo2 O8 160.74(15) . 2_657 ?
O10 Mo2 O12 96.67(17) . . ?
O10 Mo2 O7 99.69(17) . . ?
O10 Mo2 O11 106.51(18) . . ?
O1W Cu1 O14 98.31(16) . 2_657 ?
O1W Cu1 O1 176.96(17) . . ?
O1W Cu1 N1 95.46(17) . . ?
O1W Cu1 O2W 88.80(17) . . ?
O1 Cu1 O14 84.68(13) . 2_657 ?
O1 Cu1 O2W 88.19(16) . . ?
N1 Cu1 O14 85.92(15) . 2_657 ?
N1 Cu1 O1 85.28(16) . . ?
N1 Cu1 O2W 97.37(17) . . ?
O3W Cu1 O14 79.65(16) . 2_657 ?
O3W Cu1 O1W 88.03(18) . . ?
O3W Cu1 O1 91.98(17) . . ?
O3W Cu1 N1 165.51(19) . . ?
O3W Cu1 O2W 96.76(18) . . ?
O2W Cu1 O14 171.88(15) . 2_657 ?
Mo1 O4 Mo3 116.23(15) . 2_657 ?
Te1 O6 Mo1 101.47(13) . . ?
Te1 O6 Mo3 102.99(14) . 2_657 ?
Mo3 O6 Mo1 93.60(11) 2_657 . ?
Te1 O9 Mo1 102.76(13) . . ?
Te1 O9 Mo2 102.17(13) . . ?
Mo1 O9 Mo2 91.87(12) . . ?
Te1 O8 Mo3 102.08(14) . 2_657 ?
Te1 O8 Mo2 102.61(13) . 2_657 ?
Mo2 O8 Mo3 90.49(11) 2_657 2_657 ?
Mo3 O12 Mo2 116.55(17) . . ?
Mo1 O7 Mo2 115.99(17) . . ?
Cu1 O1W H1WA 119.1 . . ?
Cu1 O1W H1WB 118.0 . . ?
H1WA O1W H1WB 104.6 . . ?
Mo1 O1 Cu1 148.8(2) . . ?
C1 N1 Cu1 121.3(4) . . ?
C2 N1 Cu1 119.3(3) . . ?
C2 N1 C1 117.9(4) . . ?
Cu1 O3W H3WA 113.5 . . ?
Cu1 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 101.5 . . ?
C6 N5 H5 116.3 . . ?
C5 N5 H5 116.3 . . ?
C5 N5 C6 127.4(5) . . ?
C4 N2 C1 117.3(5) . . ?
C16 N4 C15 120.9(5) . . ?
C16 N3 C13 115.6(5) . . ?
N1 C1 N2 124.4(5) . . ?
N1 C1 H1 117.8 . . ?
N2 C1 H1 117.8 . . ?
C7 C6 N5 117.7(5) . . ?
C7 C6 C11 119.2(5) . . ?
C11 C6 N5 123.1(5) . . ?
N2 C4 C5 118.9(5) . . ?
N2 C4 C3 121.5(5) . . ?
C3 C4 C5 119.5(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 N6 117.9(5) . . ?
C8 C9 N6 122.5(5) . . ?
H5WA O5W H5WB 104.5 . . ?
N4 C16 N3 124.5(5) . . ?
N4 C16 H16 117.8 . . ?
N3 C16 H16 117.8 . . ?
O3 C12 C13 118.4(5) . . ?
O3 C12 N6 126.1(5) . . ?
N6 C12 C13 115.4(5) . . ?
N3 C13 C12 118.5(5) . . ?
N3 C13 C14 123.0(5) . . ?
C14 C13 C12 118.5(5) . . ?
N5 C5 C4 114.9(5) . . ?
O2 C5 N5 126.0(5) . . ?
O2 C5 C4 119.1(5) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.3(5) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.5(5) . . ?
C2 C3 H3 121.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(6) . . ?
C15 C14 H14 121.0 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
N4 C15 C14 118.0(6) . . ?
N4 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C9 N6 H6 115.9 . . ?
C12 N6 C9 128.3(5) . . ?
C12 N6 H6 115.9 . . ?
Cu1 O2W H2WA 111.7 . . ?
Cu1 O2W H2WB 110.6 . . ?
H2WA O2W H2WB 102.4 . . ?
H4WA O4W H4WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 165.3(4) . . . . ?
Cu1 N1 C2 C3 -166.2(5) . . . . ?
O4 Mo1 O1 Cu1 -24.8(4) . . . . ?
O4 Mo3 O12 Mo2 -51.1(4) 2_657 . . . ?
O6 Mo1 O1 Cu1 47.8(4) . . . . ?
O6 Mo3 O12 Mo2 -87.34(18) 2_657 . . . ?
O9 Mo1 O1 Cu1 63.3(6) . . . . ?
O8 Mo3 O12 Mo2 -17.39(16) 2_657 . . . ?
O7 Mo1 O1 Cu1 133.0(4) . . . . ?
O14 Mo3 O12 Mo2 -178.33(19) . . . . ?
O13 Mo3 O12 Mo2 71.9(2) . . . . ?
N1 C2 C3 C4 0.5(9) . . . . ?
O5 Mo1 O1 Cu1 -121.7(4) . . . . ?
O3 C12 C13 N3 165.0(6) . . . . ?
O3 C12 C13 C14 -13.4(8) . . . . ?
O3 C12 N6 C9 0.6(10) . . . . ?
N5 C6 C7 C8 -179.2(5) . . . . ?
N5 C6 C11 C10 179.8(5) . . . . ?
N2 C4 C5 N5 2.8(8) . . . . ?
N2 C4 C5 O2 -179.2(6) . . . . ?
N2 C4 C3 C2 -0.8(9) . . . . ?
N3 C13 C14 C15 0.2(10) . . . . ?
C1 N1 C2 C3 0.2(8) . . . . ?
C1 N2 C4 C5 -179.1(5) . . . . ?
C1 N2 C4 C3 0.3(8) . . . . ?
C6 N5 C5 O2 -0.2(10) . . . . ?
C6 N5 C5 C4 177.6(5) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C4 N2 C1 N1 0.6(8) . . . . ?
C9 C10 C11 C6 -0.8(9) . . . . ?
C16 N4 C15 C14 1.0(9) . . . . ?
C16 N3 C13 C12 -178.3(5) . . . . ?
C16 N3 C13 C14 0.0(9) . . . . ?
C12 C13 C14 C15 178.5(6) . . . . ?
C13 N3 C16 N4 0.3(9) . . . . ?
C13 C12 N6 C9 -179.0(5) . . . . ?
C13 C14 C15 N4 -0.7(9) . . . . ?
C5 N5 C6 C7 -177.1(6) . . . . ?
C5 N5 C6 C11 2.6(9) . . . . ?
C5 C4 C3 C2 178.6(6) . . . . ?
C2 N1 C1 N2 -0.8(8) . . . . ?
C3 C4 C5 N5 -176.6(5) . . . . ?
C3 C4 C5 O2 1.4(9) . . . . ?
C10 C9 C8 C7 -1.0(9) . . . . ?
C10 C9 N6 C12 176.1(6) . . . . ?
C7 C6 C11 C10 -0.4(9) . . . . ?
C11 C6 C7 C8 1.0(9) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
C8 C9 N6 C12 -4.7(9) . . . . ?
C15 N4 C16 N3 -0.8(10) . . . . ?
N6 C9 C10 C11 -179.2(5) . . . . ?
N6 C9 C8 C7 179.8(6) . . . . ?
N6 C12 C13 N3 -15.3(8) . . . . ?
N6 C12 C13 C14 166.3(6) . . . . ?

_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 2109198'
loop_
_audit_author_name
_audit_author_address
luu
;BoHai University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Co2 Mo6 N12 O34 Te, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Co2 Mo6 N12 O38 Te'
_chemical_formula_weight         2025.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   8.7287(5)
_cell_length_b                   10.5188(6)
_cell_length_c                   16.3288(9)
_cell_angle_alpha                76.9070(10)
_cell_angle_beta                 84.5110(10)
_cell_angle_gamma                71.7590(10)
_cell_volume                     1386.38(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5590
_reflns_number_total             6899
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.027
_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)+(0.0284P)²+0.8091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5WA-H2WB_$1
 2.6 with sigma of 0.02
 H4WA-H5WA
 2.2 with sigma of 0.02
 H3WA-H4WA
 2.4 with sigma of 0.02
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C1(H1), C16(H16), C10(H10), C2(H2), C15(H15), C8(H8), C7(H7),
 C3(H3), C14(H14), C11(H11)
;
_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
Te1 Te 0.500000 1.000000 0.000000 0.01229(6) Uani 1 2 d S . P . .
Mo1 Mo 0.69242(3) 0.90920(3) 0.17583(2) 0.01483(6) Uani 1 1 d . . . . .
Mo3 Mo 0.22088(3) 1.29872(3) -0.04048(2) 0.01541(6) Uani 1 1 d . . . . .
Mo2 Mo 0.41555(3) 1.20549(3) 0.13394(2) 0.01638(7) Uani 1 1 d . . . . .
Co1 Co 1.11933(5) 0.74752(4) 0.13345(3) 0.01908(10) Uani 1 1 d D . . . .
O13 O 0.2796(2) 1.0695(2) -0.03382(13) 0.0150(4) Uani 1 1 d . . . . .
O14 O 0.4464(2) 0.9873(2) 0.11864(12) 0.0152(4) Uani 1 1 d . . . . .
O12 O 0.3151(3) 1.2643(2) -0.15176(13) 0.0181(4) Uani 1 1 d . . . . .
O5 O 0.5187(2) 0.8112(2) 0.00260(13) 0.0152(4) Uani 1 1 d . . . . .
O15 O 0.6407(2) 1.1030(2) 0.15272(13) 0.0182(4) Uani 1 1 d . . . . .
O11 O 0.2127(3) 1.2517(2) 0.07846(13) 0.0204(5) Uani 1 1 d . . . . .
O9 O 0.0226(2) 1.3247(2) -0.06402(13) 0.0204(5) Uani 1 1 d . . . . .
O1 O 0.9001(3) 0.8670(2) 0.18051(14) 0.0231(5) Uani 1 1 d . . . . .
O3W O 1.2270(3) 0.8481(2) 0.19785(16) 0.0308(6) Uani 1 1 d . . . . .
H3WA H 1.154873 0.916557 0.211221 0.046 Uiso 1 1 d DR U . . .
H3WB H 1.291043 0.882863 0.164351 0.046 Uiso 1 1 d R U . . .
O7 O 0.4423(3) 1.3643(2) 0.11490(15) 0.0278(5) Uani 1 1 d . . . . .
O2W O 1.1202(3) 0.8838(2) 0.02143(15) 0.0323(6) Uani 1 1 d . . . . .
H2WA H 1.216583 0.843889 0.040452 0.048 Uiso 1 1 d R U . . .
H2WB H 1.111809 0.839615 -0.015501 0.048 Uiso 1 1 d R U . . .
O6 O 0.3401(3) 1.1760(2) 0.23428(14) 0.0258(5) Uani 1 1 d . . . . .
O8 O 0.2476(3) 1.4562(2) -0.05832(15) 0.0286(5) Uani 1 1 d . . . . .
O1W O 1.3474(3) 0.6396(2) 0.09885(18) 0.0337(6) Uani 1 1 d G . . . .
H1WA H 1.379841 0.553893 0.100914 0.051 Uiso 1 1 d DG U . . .
H1WB H 1.404733 0.672022 0.059723 0.051 Uiso 1 1 d DG U . . .
O4 O 0.6199(3) 0.8756(2) 0.27582(14) 0.0269(5) Uani 1 1 d . . . . .
N1 N 1.0863(3) 0.5919(3) 0.23709(17) 0.0226(6) Uani 1 1 d . . . . .
N5 N 0.8869(3) 0.2164(3) 0.40069(18) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.918701 0.208721 0.350054 0.031 Uiso 1 1 calc R U . . .
N4 N 0.4206(4) -0.5679(3) 0.73586(18) 0.0283(6) Uani 1 1 d . . . . .
N2 N 1.0123(3) 0.3870(3) 0.28318(18) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.6490(4) -0.3303(3) 0.48579(17) 0.0470(8) Uani 1 1 d . . . . .
N6 N 0.6292(4) -0.1961(3) 0.58057(18) 0.0290(7) Uani 1 1 d . . . . .
H6 H 0.597791 -0.189461 0.631407 0.035 Uiso 1 1 calc R U . . .
O2 O 0.8707(4) 0.3498(3) 0.49499(17) 0.0481(8) Uani 1 1 d . . . . .
N3 N 0.4754(4) -0.3574(3) 0.69098(19) 0.0314(7) Uani 1 1 d . . . . .
C1 C 1.0670(4) 0.4758(3) 0.2262(2) 0.0252(7) Uani 1 1 d . . . . .
H1 H 1.094741 0.454911 0.173281 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6927(4) -0.0921(3) 0.5330(2) 0.0248(7) Uani 1 1 d . . . . .
C16 C 0.4150(5) -0.4436(4) 0.7458(2) 0.0337(8) Uani 1 1 d . . . . .
H16 H 0.365273 -0.416124 0.794576 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9730(4) 0.4184(3) 0.3585(2) 0.0236(7) Uani 1 1 d . . . . .
C13 C 0.5448(4) -0.3988(3) 0.6214(2) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.8202(4) 0.1138(3) 0.4486(2) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.9053(4) 0.3233(3) 0.4259(2) 0.0269(7) Uani 1 1 d . . . . .
C10 C 0.7429(5) -0.0869(4) 0.4497(2) 0.0339(9) Uani 1 1 d . . . . .
H10 H 0.733626 -0.151904 0.421744 0.041 Uiso 1 1 calc R U . . .
C2 C 1.0474(4) 0.6202(4) 0.3131(2) 0.0286(8) Uani 1 1 d . . . . .
H2 H 1.060156 0.699527 0.323680 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4910(5) -0.6101(4) 0.6669(2) 0.0374(9) Uani 1 1 d . . . . .
H15 H 0.496539 -0.696654 0.659589 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7046(4) 0.0070(4) 0.5730(2) 0.0297(8) Uani 1 1 d . . . . .
H8 H 0.669042 0.004355 0.628746 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7683(5) 0.1097(4) 0.5318(2) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.776251 0.175408 0.559501 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6128(4) -0.3034(4) 0.5548(2) 0.0285(8) Uani 1 1 d . . . . .
C3 C 0.9885(5) 0.5351(4) 0.3770(2) 0.0334(9) Uani 1 1 d . . . . .
H3 H 0.960786 0.555800 0.429903 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5558(5) -0.5253(4) 0.6060(2) 0.0378(9) Uani 1 1 d . . . . .
H14 H 0.604511 -0.552151 0.556964 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8070(5) 0.0161(4) 0.4084(2) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.841843 0.019247 0.352549 0.040 Uiso 1 1 calc R U . . .
O4W O 1.0507(4) 1.0891(3) 0.24378(19) 0.0488(8) Uani 1 1 d G . . . .
H4WA H 0.983865 1.137811 0.205939 0.073 Uiso 1 1 d DG U . . .
H4WB H 1.128381 1.122291 0.241652 0.073 Uiso 1 1 d G U . . .
O5W O 0.8546(4) 1.2472(3) 0.1121(3) 0.0641(10) Uani 1 1 d G . . . .
H5WA H 0.766630 1.262957 0.140731 0.096 Uiso 1 1 d DG U . . .
H5WB H 0.853953 1.324940 0.082302 0.096 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O13 1.919(2) . ?
Te1 O13 1.919(2) 2_675 ?
Te1 O14 1.9335(19) . ?
Te1 O14 1.9334(19) 2_675 ?
Te1 O5 1.9315(19) 2_675 ?
Te1 O5 1.9315(19) . ?
Mo1 O13 2.275(2) 2_675 ?
Mo1 O14 2.256(2) . ?
Mo1 O12 1.974(2) 2_675 ?
Mo1 O15 1.900(2) . ?
Mo1 O1 1.731(2) . ?
Mo1 O4 1.695(2) . ?
Mo3 O13 2.2818(19) . ?
Mo3 O12 1.984(2) . ?
Mo3 O5 2.277(2) 2_675 ?
Mo3 O11 1.893(2) . ?
Mo3 O9 1.732(2) . ?
Mo3 O8 1.701(2) . ?
Mo2 O14 2.294(2) . ?
Mo2 O5 2.281(2) 2_675 ?
Mo2 O15 1.938(2) . ?
Mo2 O11 1.939(2) . ?
Mo2 O7 1.714(2) . ?
Mo2 O6 1.705(2) . ?
Co1 O9 2.155(2) 2_675 ?
Co1 O1 2.117(2) . ?
Co1 O3W 2.103(2) . ?
Co1 O2W 2.053(2) . ?
Co1 H2WA 1.9102 . ?
Co1 O1W 2.057(2) . ?
Co1 N1 2.139(3) . ?
O3W H3WA 0.8505 . ?
O3W H3WB 0.8512 . ?
O2W H2WA 0.8662 . ?
O2W H2WB 0.8612 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8496 . ?
N1 C1 1.336(4) . ?
N1 C2 1.330(4) . ?
N5 H5 0.8600 . ?
N5 C6 1.428(4) . ?
N5 C5 1.341(4) . ?
N4 C16 1.339(4) . ?
N4 C15 1.329(5) . ?
N2 C1 1.329(4) . ?
N2 C4 1.331(4) . ?
O3 C12 1.213(4) . ?
N6 H6 0.8600 . ?
N6 C9 1.422(4) . ?
N6 C12 1.341(4) . ?
O2 C5 1.210(4) . ?
N3 C16 1.320(4) . ?
N3 C13 1.332(4) . ?
C1 H1 0.9300 . ?
C9 C10 1.382(5) . ?
C9 C8 1.384(5) . ?
C16 H16 0.9300 . ?
C4 C5 1.519(4) . ?
C4 C3 1.377(4) . ?
C13 C12 1.516(4) . ?
C13 C14 1.382(5) . ?
C6 C7 1.385(5) . ?
C6 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
O4W H4WA 0.8504 . ?
O4W H4WB 0.8495 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Te1 O13 180.0 . 2_675 ?
O13 Te1 O14 94.46(9) 2_675 2_675 ?
O13 Te1 O14 94.46(9) . . ?
O13 Te1 O14 85.54(8) . 2_675 ?
O13 Te1 O14 85.54(8) 2_675 . ?
O13 Te1 O5 85.09(8) . 2_675 ?
O13 Te1 O5 85.10(8) 2_675 . ?
O13 Te1 O5 94.90(8) . . ?
O13 Te1 O5 94.90(8) 2_675 2_675 ?
O14 Te1 O14 180.0 2_675 . ?
O5 Te1 O14 85.55(8) 2_675 . ?
O5 Te1 O14 94.45(8) 2_675 2_675 ?
O5 Te1 O14 85.55(8) . 2_675 ?
O5 Te1 O14 94.45(8) . . ?
O5 Te1 O5 180.0 2_675 . ?
O14 Mo1 O13 70.51(7) . 2_675 ?
O12 Mo1 O13 73.36(8) 2_675 2_675 ?
O12 Mo1 O14 82.02(8) 2_675 . ?
O15 Mo1 O13 85.39(8) . 2_675 ?
O15 Mo1 O14 74.75(8) . . ?
O15 Mo1 O12 152.72(9) . 2_675 ?
O1 Mo1 O13 88.60(9) . 2_675 ?
O1 Mo1 O14 158.50(9) . . ?
O1 Mo1 O12 97.16(9) . 2_675 ?
O1 Mo1 O15 99.26(9) . . ?
O4 Mo1 O13 160.91(9) . 2_675 ?
O4 Mo1 O14 94.21(10) . . ?
O4 Mo1 O12 93.70(10) . 2_675 ?
O4 Mo1 O15 101.98(10) . . ?
O4 Mo1 O1 107.26(11) . . ?
O12 Mo3 O13 73.04(8) . . ?
O12 Mo3 O5 81.23(8) . 2_675 ?
O5 Mo3 O13 69.64(7) 2_675 . ?
O11 Mo3 O13 85.17(8) . . ?
O11 Mo3 O12 152.11(9) . . ?
O11 Mo3 O5 74.87(8) . 2_675 ?
O9 Mo3 O13 90.84(9) . . ?
O9 Mo3 O12 96.16(9) . . ?
O9 Mo3 O5 160.28(9) . 2_675 ?
O9 Mo3 O11 101.47(9) . . ?
O8 Mo3 O13 159.20(9) . . ?
O8 Mo3 O12 93.39(10) . . ?
O8 Mo3 O5 93.15(9) . 2_675 ?
O8 Mo3 O11 101.98(11) . . ?
O8 Mo3 O9 106.54(11) . . ?
O5 Mo2 O14 70.03(7) 2_675 . ?
O15 Mo2 O14 73.19(8) . . ?
O15 Mo2 O5 84.01(8) . 2_675 ?
O15 Mo2 O11 153.10(9) . . ?
O11 Mo2 O14 84.71(8) . . ?
O11 Mo2 O5 73.97(8) . 2_675 ?
O7 Mo2 O14 158.88(9) . . ?
O7 Mo2 O5 91.15(9) . 2_675 ?
O7 Mo2 O15 96.02(10) . . ?
O7 Mo2 O11 99.61(10) . . ?
O6 Mo2 O14 93.00(9) . . ?
O6 Mo2 O5 160.92(9) . 2_675 ?
O6 Mo2 O15 99.75(10) . . ?
O6 Mo2 O11 96.48(10) . . ?
O6 Mo2 O7 106.92(11) . . ?
O9 Co1 H2WA 98.5 2_675 . ?
O1 Co1 O9 87.81(8) . 2_675 ?
O1 Co1 H2WA 115.0 . . ?
O1 Co1 N1 83.31(9) . . ?
O3W Co1 O9 170.66(9) . 2_675 ?
O3W Co1 O1 84.39(9) . . ?
O3W Co1 H2WA 80.3 . . ?
O3W Co1 N1 98.46(10) . . ?
O2W Co1 O9 82.46(9) . 2_675 ?
O2W Co1 O1 95.42(9) . . ?
O2W Co1 O3W 93.14(10) . . ?
O2W Co1 H2WA 24.9 . . ?
O2W Co1 O1W 86.60(10) . . ?
O2W Co1 N1 168.13(10) . . ?
O1W Co1 O9 99.83(10) . 2_675 ?
O1W Co1 O1 172.30(10) . . ?
O1W Co1 O3W 88.08(10) . . ?
O1W Co1 H2WA 65.1 . . ?
O1W Co1 N1 96.23(10) . . ?
N1 Co1 O9 85.70(9) . 2_675 ?
N1 Co1 H2WA 161.3 . . ?
Te1 O13 Mo1 101.86(8) . 2_675 ?
Te1 O13 Mo3 102.75(8) . . ?
Mo1 O13 Mo3 93.81(7) 2_675 . ?
Te1 O14 Mo1 102.07(8) . . ?
Te1 O14 Mo2 101.95(8) . . ?
Mo1 O14 Mo2 91.70(7) . . ?
Mo1 O12 Mo3 114.47(9) 2_675 . ?
Te1 O5 Mo3 102.50(8) . 2_675 ?
Te1 O5 Mo2 102.47(8) . 2_675 ?
Mo3 O5 Mo2 91.05(7) 2_675 2_675 ?
Mo1 O15 Mo2 116.52(10) . . ?
Mo3 O11 Mo2 116.15(10) . . ?
Mo3 O9 Co1 141.12(12) . 2_675 ?
Mo1 O1 Co1 142.97(13) . . ?
Co1 O3W H3WA 109.0 . . ?
Co1 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.5 . . ?
Co1 O2W H2WA 68.3 . . ?
Co1 O2W H2WB 103.5 . . ?
H2WA O2W H2WB 105.0 . . ?
Co1 O1W H1WA 125.0 . . ?
Co1 O1W H1WB 124.0 . . ?
H1WA O1W H1WB 104.5 . . ?
C1 N1 Co1 122.1(2) . . ?
C2 N1 Co1 120.0(2) . . ?
C2 N1 C1 116.2(3) . . ?
C6 N5 H5 116.4 . . ?
C5 N5 H5 116.4 . . ?
C5 N5 C6 127.2(3) . . ?
C15 N4 C16 119.3(3) . . ?
C1 N2 C4 115.9(3) . . ?
C9 N6 H6 116.5 . . ?
C12 N6 H6 116.5 . . ?
C12 N6 C9 127.1(3) . . ?
C16 N3 C13 116.6(3) . . ?
N1 C1 H1 116.7 . . ?
N2 C1 N1 126.6(3) . . ?
N2 C1 H1 116.7 . . ?
C10 C9 N6 122.9(3) . . ?
C10 C9 C8 119.5(3) . . ?
C8 C9 N6 117.6(3) . . ?
N4 C16 H16 117.9 . . ?
N3 C16 N4 124.3(3) . . ?
N3 C16 H16 117.9 . . ?
N2 C4 C5 118.7(3) . . ?
N2 C4 C3 122.4(3) . . ?
C3 C4 C5 118.9(3) . . ?
N3 C13 C12 119.3(3) . . ?
N3 C13 C14 122.9(3) . . ?
C14 C13 C12 117.8(3) . . ?
C7 C6 N5 123.3(3) . . ?
C11 C6 N5 117.1(3) . . ?
C11 C6 C7 119.7(3) . . ?
N5 C5 C4 114.5(3) . . ?
O2 C5 N5 126.1(3) . . ?
O2 C5 C4 119.4(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
N4 C15 H15 120.1 . . ?
N4 C15 C14 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
O3 C12 N6 126.5(3) . . ?
O3 C12 C13 119.0(3) . . ?
N6 C12 C13 114.5(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C6 C11 C10 121.1(3) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 N2 -164.6(3) . . . . ?
Co1 N1 C2 C3 164.6(3) . . . . ?
O13 Mo1 O1 Co1 -43.9(2) 2_675 . . . ?
O13 Mo3 O11 Mo2 87.76(11) . . . . ?
O13 Mo3 O9 Co1 -36.69(19) . . . 2_675 ?
O14 Mo1 O1 Co1 -57.3(4) . . . . ?
O12 Mo1 O1 Co1 29.2(2) 2_675 . . . ?
O12 Mo3 O11 Mo2 49.5(2) . . . . ?
O12 Mo3 O9 Co1 36.34(19) . . . 2_675 ?
O5 Mo3 O11 Mo2 17.56(10) 2_675 . . . ?
O5 Mo3 O9 Co1 -44.8(4) 2_675 . . 2_675 ?
O15 Mo1 O1 Co1 -129.0(2) . . . . ?
O11 Mo3 O9 Co1 -121.93(18) . . . 2_675 ?
O9 Mo3 O11 Mo2 177.64(11) . . . . ?
O8 Mo3 O11 Mo2 -72.48(13) . . . . ?
O8 Mo3 O9 Co1 131.74(18) . . . 2_675 ?
O4 Mo1 O1 Co1 125.3(2) . . . . ?
N1 C2 C3 C4 0.5(6) . . . . ?
N5 C6 C7 C8 179.7(3) . . . . ?
N5 C6 C11 C10 -179.6(3) . . . . ?
N4 C15 C14 C13 0.7(6) . . . . ?
N2 C4 C5 N5 -2.1(5) . . . . ?
N2 C4 C5 O2 179.2(4) . . . . ?
N2 C4 C3 C2 0.1(6) . . . . ?
N6 C9 C10 C11 -178.5(3) . . . . ?
N6 C9 C8 C7 178.6(3) . . . . ?
N3 C13 C12 O3 -166.7(4) . . . . ?
N3 C13 C12 N6 14.4(5) . . . . ?
N3 C13 C14 C15 -0.2(6) . . . . ?
C1 N1 C2 C3 -0.7(5) . . . . ?
C1 N2 C4 C5 178.4(3) . . . . ?
C1 N2 C4 C3 -0.4(5) . . . . ?
C9 N6 C12 O3 -0.4(6) . . . . ?
C9 N6 C12 C13 178.4(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C9 C8 C7 C6 0.4(6) . . . . ?
C16 N4 C15 C14 -0.7(6) . . . . ?
C16 N3 C13 C12 178.4(3) . . . . ?
C16 N3 C13 C14 -0.4(6) . . . . ?
C4 N2 C1 N1 0.1(5) . . . . ?
C13 N3 C16 N4 0.5(6) . . . . ?
C6 N5 C5 O2 1.4(6) . . . . ?
C6 N5 C5 C4 -177.2(3) . . . . ?
C5 N5 C6 C7 -2.1(6) . . . . ?
C5 N5 C6 C11 177.4(3) . . . . ?
C5 C4 C3 C2 -178.6(3) . . . . ?
C10 C9 C8 C7 -1.1(6) . . . . ?
C2 N1 C1 N2 0.5(5) . . . . ?
C15 N4 C16 N3 0.0(6) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C7 C6 C11 C10 -0.1(6) . . . . ?
C12 N6 C9 C10 2.2(6) . . . . ?
C12 N6 C9 C8 -177.5(4) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C3 C4 C5 N5 176.7(3) . . . . ?
C3 C4 C5 O2 -2.0(5) . . . . ?
C14 C13 C12 O3 12.2(5) . . . . ?
C14 C13 C12 N6 -166.7(3) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?

_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2109199'
loop_
_audit_author_name
_audit_author_address
luu
;BoHai University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-07-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Mo6 N12 Ni2 O34 Te, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Mo6 N12 Ni2 O38 Te'
_chemical_formula_weight         2025.45
_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'
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      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                   8.6920(5)
_cell_length_b                   10.4924(6)
_cell_length_c                   16.3349(10)
_cell_angle_alpha                77.2250(10)
_cell_angle_beta                 83.8500(10)
_cell_angle_gamma                71.8770(10)
_cell_volume                     1379.61(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4161
_reflns_number_total             6813
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.190
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2WA-H4WB
 2.5 with sigma of 0.02
 N4_$1-O4
 2.8 with sigma of 0.02
 H3WB-H3WB_$2
 2.2 with sigma of 0.02
 H3WA-H3WB
 2.5 with sigma of 0.02
 Ni1-H1WA \\sim Ni1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O15(H15A,H15B)
3.b Rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N3(H3), C1(H1), C10(H10), C8(H8), C11(H11), C7(H7), C2(H2), C3(H3A),
 C14(H14), C19(H19), C16(H16)
;
_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
Te1 Te 0.500000 0.000000 1.000000 0.01357(13) Uani 1 2 d S . P . .
Mo3 Mo 0.77936(6) -0.29818(5) 1.03923(3) 0.01704(13) Uani 1 1 d . . . . .
Mo1 Mo 0.31051(6) 0.08932(5) 0.82508(3) 0.01640(13) Uani 1 1 d . . . . .
Mo2 Mo 0.58726(6) -0.20636(5) 0.86548(3) 0.01841(13) Uani 1 1 d . . . . .
Ni1 Ni -0.11480(9) 0.25097(8) 0.86720(5) 0.01998(19) Uani 1 1 d D . . . .
O4 O 0.3176(5) 0.2625(4) 0.8501(3) 0.0183(9) Uani 1 1 d D . . . .
O11 O 0.2796(4) 0.0688(4) 0.9671(2) 0.0159(9) Uani 1 1 d . . . . .
O10 O 0.5561(4) 0.0122(4) 0.8819(2) 0.0159(9) Uani 1 1 d . . . . .
O12 O 0.4813(5) 0.1889(4) 0.9982(3) 0.0182(9) Uani 1 1 d . . . . .
O9 O 0.7895(5) -0.2516(4) 0.9207(3) 0.0215(10) Uani 1 1 d . . . . .
O13 O 0.3619(5) -0.1049(4) 0.8477(3) 0.0205(10) Uani 1 1 d . . . . .
O7 O 0.9774(5) -0.3215(4) 1.0627(3) 0.0225(10) Uani 1 1 d . . . . .
O2W O -0.2235(5) 0.1573(4) 0.8011(3) 0.0305(11) Uani 1 1 d . . . . .
H2WA H -0.149627 0.097166 0.774125 0.046 Uiso 1 1 d DR U . . .
H2WB H -0.276539 0.102419 0.834884 0.046 Uiso 1 1 d R U . . .
O14 O 0.5616(5) -0.3651(4) 0.8843(3) 0.0272(11) Uani 1 1 d . . . . .
O1 O 0.1019(5) 0.1321(4) 0.8223(3) 0.0250(10) Uani 1 1 d . . . . .
O6 O 0.6656(5) -0.1775(5) 0.7654(3) 0.0284(11) Uani 1 1 d . . . . .
O3W O -0.1231(5) 0.1175(5) 0.9758(3) 0.0352(12) Uani 1 1 d . . . . .
H3WA H -0.107221 0.035405 0.966789 0.053 Uiso 1 1 d DR U . . .
H3WB H -0.041697 0.107413 1.005841 0.053 Uiso 1 1 d DR U . . .
O1W O -0.3395(5) 0.3577(4) 0.9038(4) 0.0380(13) Uani 1 1 d G . . . .
H1WA H -0.370836 0.441754 0.906860 0.057 Uiso 1 1 d DG U . . .
H1WB H -0.406596 0.323517 0.935655 0.057 Uiso 1 1 d DG U . . .
O8 O 0.7533(5) -0.4561(4) 1.0572(3) 0.0282(11) Uani 1 1 d . . . . .
N1 N -0.0843(6) 0.4029(5) 0.7667(3) 0.0222(12) Uani 1 1 d . . . . .
N2 N -0.0081(6) 0.6083(5) 0.7204(3) 0.0244(12) Uani 1 1 d . . . . .
N5 N 0.3679(7) 1.1961(6) 0.4196(4) 0.0304(14) Uani 1 1 d . . . . .
H5 H 0.398920 1.189538 0.368549 0.037 Uiso 1 1 calc R U . . .
N3 N 0.1143(6) 0.7797(5) 0.6012(4) 0.0278(13) Uani 1 1 d . . . . .
H3 H 0.085060 0.785898 0.652519 0.033 Uiso 1 1 calc R U . . .
O3 O 0.3527(7) 1.3287(5) 0.5155(3) 0.0503(15) Uani 1 1 d . . . . .
N4 N 0.5771(7) 1.5684(6) 0.2629(4) 0.0294(13) Uani 1 1 d . . . . .
O4W O -0.0489(8) -0.0883(6) 0.7589(4) 0.0600(17) Uani 1 1 d G . . . .
H4WA H -0.125741 -0.121784 0.757131 0.090 Uiso 1 1 d G U . . .
H4WB H 0.020265 -0.143593 0.793066 0.090 Uiso 1 1 d DG U . . .
O2 O 0.1233(7) 0.6494(5) 0.5066(3) 0.0501(15) Uani 1 1 d . . . . .
C1 C -0.0653(8) 0.5194(6) 0.7776(4) 0.0266(15) Uani 1 1 d . . . . .
H1 H -0.094824 0.541021 0.830432 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1792(8) 0.8827(6) 0.5537(4) 0.0255(15) Uani 1 1 d . . . . .
C15 C 0.0247(7) 0.5789(6) 0.6440(4) 0.0228(14) Uani 1 1 d . . . . .
C9 C 0.3035(8) 1.0917(6) 0.4676(4) 0.0242(15) Uani 1 1 d . . . . .
C10 C 0.2908(8) 0.9924(7) 0.4269(4) 0.0318(17) Uani 1 1 d . . . . .
H10 H 0.324691 0.995307 0.370733 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0930(8) 0.6737(7) 0.5759(5) 0.0296(16) Uani 1 1 d . . . . .
C8 C 0.2579(9) 1.0849(7) 0.5516(5) 0.0369(19) Uani 1 1 d . . . . .
H8 H 0.269027 1.149505 0.579642 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2285(8) 0.8903(7) 0.4694(4) 0.0298(16) Uani 1 1 d . . . . .
H11 H 0.219028 0.825051 0.441444 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3854(8) 1.3035(7) 0.4456(5) 0.0304(16) Uani 1 1 d . . . . .
C7 C 0.1950(9) 0.9804(7) 0.5940(5) 0.0345(18) Uani 1 1 d . . . . .
H7 H 0.163037 0.976289 0.650428 0.041 Uiso 1 1 calc R U . . .
C2 C -0.0480(9) 0.3757(7) 0.6898(5) 0.0326(17) Uani 1 1 d . . . . .
H2 H -0.059394 0.295663 0.679269 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0063(9) 0.4633(7) 0.6252(5) 0.0363(18) Uani 1 1 d . . . . .
H3A H 0.029210 0.444700 0.571377 0.044 Uiso 1 1 calc R U . . .
O5 O 0.3837(6) 0.1228(5) 0.7254(3) 0.0309(11) Uani 1 1 d . . . . .
C14 C 0.5803(9) 1.4455(7) 0.2529(4) 0.0317(17) Uani 1 1 d . . . . .
H14 H 0.627495 1.418700 0.203222 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4420(9) 1.5251(7) 0.3943(5) 0.0378(19) Uani 1 1 d . . . . .
H19 H 0.392359 1.552402 0.443511 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5087(9) 1.6106(8) 0.3329(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.505294 1.696508 0.340858 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4529(8) 1.3987(7) 0.3790(4) 0.0266(15) Uani 1 1 d . . . . .
N13 N 0.5210(7) 1.3579(6) 0.3089(4) 0.0329(14) Uani 1 1 d . . . . .
O15 O 0.1467(8) -0.2475(8) 0.8867(5) 0.0723(19) Uiso 1 1 d G . . . .
H15A H 0.249167 -0.264999 0.883182 0.108 Uiso 1 1 d G U . . .
H15B H 0.119407 -0.227252 0.934830 0.108 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O11 1.915(4) . ?
Te1 O11 1.915(4) 2_657 ?
Te1 O10 1.925(4) . ?
Te1 O10 1.925(4) 2_657 ?
Te1 O12 1.931(4) 2_657 ?
Te1 O12 1.931(4) . ?
Mo3 O4 1.974(4) 2_657 ?
Mo3 O11 2.281(4) 2_657 ?
Mo3 O12 2.278(4) 2_657 ?
Mo3 O9 1.888(4) . ?
Mo3 O7 1.734(4) . ?
Mo3 O8 1.699(4) . ?
Mo1 O4 1.968(4) . ?
Mo1 O11 2.276(4) . ?
Mo1 O10 2.256(4) . ?
Mo1 O13 1.904(4) . ?
Mo1 O1 1.730(4) . ?
Mo1 O5 1.686(4) . ?
Mo2 O10 2.297(4) . ?
Mo2 O12 2.275(4) 2_657 ?
Mo2 O9 1.939(4) . ?
Mo2 O13 1.935(4) . ?
Mo2 O14 1.705(4) . ?
Mo2 O6 1.702(4) . ?
Ni1 O7 2.122(4) 2_657 ?
Ni1 O2W 2.071(4) . ?
Ni1 O1 2.071(4) . ?
Ni1 O3W 2.012(5) . ?
Ni1 O1W 2.027(4) . ?
Ni1 N1 2.079(5) . ?
O2W H2WA 0.9024 . ?
O2W H2WB 0.9053 . ?
O3W H3WA 0.8720 . ?
O3W H3WB 0.8702 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
N1 C1 1.334(8) . ?
N1 C2 1.332(8) . ?
N2 C1 1.339(8) . ?
N2 C15 1.331(8) . ?
N5 H5 0.8600 . ?
N5 C9 1.427(8) . ?
N5 C12 1.343(8) . ?
N3 H3 0.8600 . ?
N3 C6 1.416(7) . ?
N3 C5 1.338(8) . ?
O3 C12 1.214(8) . ?
N4 C14 1.326(8) . ?
N4 C16 1.331(9) . ?
O4W H4WA 0.8507 . ?
O4W H4WB 0.8497 . ?
O2 C5 1.199(8) . ?
C1 H1 0.9300 . ?
C6 C11 1.391(9) . ?
C6 C7 1.380(9) . ?
C15 C5 1.522(9) . ?
C15 C3 1.375(8) . ?
C9 C10 1.391(9) . ?
C9 C8 1.380(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.391(9) . ?
C11 H11 0.9300 . ?
C12 C18 1.508(9) . ?
C7 H7 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.383(9) . ?
C3 H3A 0.9300 . ?
C14 H14 0.9300 . ?
C14 N13 1.330(8) . ?
C19 H19 0.9300 . ?
C19 C16 1.395(10) . ?
C19 C18 1.376(9) . ?
C16 H16 0.9300 . ?
C18 N13 1.326(8) . ?
O15 H15A 0.8496 . ?
O15 H15B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Te1 O11 180.0 . 2_657 ?
O11 Te1 O10 94.26(16) 2_657 . ?
O11 Te1 O10 85.74(16) 2_657 2_657 ?
O11 Te1 O10 85.74(16) . . ?
O11 Te1 O10 94.26(16) . 2_657 ?
O11 Te1 O12 85.11(15) 2_657 2_657 ?
O11 Te1 O12 94.89(15) 2_657 . ?
O11 Te1 O12 85.11(15) . . ?
O11 Te1 O12 94.89(15) . 2_657 ?
O10 Te1 O10 180.0 . 2_657 ?
O10 Te1 O12 85.56(17) 2_657 . ?
O10 Te1 O12 94.44(17) . . ?
O10 Te1 O12 94.44(17) 2_657 2_657 ?
O10 Te1 O12 85.56(17) . 2_657 ?
O12 Te1 O12 180.0 2_657 . ?
O4 Mo3 O11 72.95(15) 2_657 2_657 ?
O4 Mo3 O12 81.13(15) 2_657 2_657 ?
O12 Mo3 O11 69.58(13) 2_657 2_657 ?
O9 Mo3 O4 151.72(17) . 2_657 ?
O9 Mo3 O11 84.90(16) . 2_657 ?
O9 Mo3 O12 74.68(16) . 2_657 ?
O7 Mo3 O4 95.86(18) . 2_657 ?
O7 Mo3 O11 90.20(16) . 2_657 ?
O7 Mo3 O12 159.60(17) . 2_657 ?
O7 Mo3 O9 101.69(19) . . ?
O8 Mo3 O4 93.41(19) . 2_657 ?
O8 Mo3 O11 159.40(18) . 2_657 ?
O8 Mo3 O12 93.51(17) . 2_657 ?
O8 Mo3 O9 102.4(2) . . ?
O8 Mo3 O7 106.8(2) . . ?
O4 Mo1 O11 73.15(15) . . ?
O4 Mo1 O10 81.85(15) . . ?
O10 Mo1 O11 70.39(13) . . ?
O13 Mo1 O4 152.53(17) . . ?
O13 Mo1 O11 85.33(16) . . ?
O13 Mo1 O10 74.84(15) . . ?
O1 Mo1 O4 96.53(17) . . ?
O1 Mo1 O11 87.80(18) . . ?
O1 Mo1 O10 157.72(18) . . ?
O1 Mo1 O13 99.56(18) . . ?
O5 Mo1 O4 93.92(19) . . ?
O5 Mo1 O11 161.18(18) . . ?
O5 Mo1 O10 94.67(18) . . ?
O5 Mo1 O13 102.2(2) . . ?
O5 Mo1 O1 107.6(2) . . ?
O12 Mo2 O10 69.89(14) 2_657 . ?
O9 Mo2 O10 84.53(15) . . ?
O9 Mo2 O12 73.84(15) . 2_657 ?
O13 Mo2 O10 73.32(15) . . ?
O13 Mo2 O12 83.90(16) . 2_657 ?
O13 Mo2 O9 152.95(17) . . ?
O14 Mo2 O10 158.91(18) . . ?
O14 Mo2 O12 91.10(18) . 2_657 ?
O14 Mo2 O9 99.23(18) . . ?
O14 Mo2 O13 96.32(18) . . ?
O6 Mo2 O10 93.10(18) . . ?
O6 Mo2 O12 160.80(18) . 2_657 ?
O6 Mo2 O9 96.37(19) . . ?
O6 Mo2 O13 100.09(19) . . ?
O6 Mo2 O14 107.0(2) . . ?
O2W Ni1 O7 172.18(17) . 2_657 ?
O2W Ni1 N1 96.4(2) . . ?
O1 Ni1 O7 87.92(16) . 2_657 ?
O1 Ni1 O2W 85.42(17) . . ?
O1 Ni1 N1 84.80(19) . . ?
O3W Ni1 O7 82.94(18) . 2_657 ?
O3W Ni1 O2W 93.58(19) . . ?
O3W Ni1 O1 95.25(18) . . ?
O3W Ni1 O1W 85.3(2) . . ?
O3W Ni1 N1 170.0(2) . . ?
O1W Ni1 O7 98.5(2) . 2_657 ?
O1W Ni1 O2W 88.1(2) . . ?
O1W Ni1 O1 173.6(2) . . ?
O1W Ni1 N1 95.8(2) . . ?
N1 Ni1 O7 87.03(19) . 2_657 ?
Mo1 O4 Mo3 114.86(19) . 2_657 ?
Te1 O11 Mo3 102.87(16) . 2_657 ?
Te1 O11 Mo1 101.72(16) . . ?
Mo1 O11 Mo3 93.61(15) . 2_657 ?
Te1 O10 Mo1 102.13(16) . . ?
Te1 O10 Mo2 102.00(17) . . ?
Mo1 O10 Mo2 91.52(13) . . ?
Te1 O12 Mo3 102.44(16) . 2_657 ?
Te1 O12 Mo2 102.55(18) . 2_657 ?
Mo2 O12 Mo3 91.15(14) 2_657 2_657 ?
Mo3 O9 Mo2 116.3(2) . . ?
Mo1 O13 Mo2 116.4(2) . . ?
Mo3 O7 Ni1 141.5(2) . 2_657 ?
Ni1 O2W H2WA 111.8 . . ?
Ni1 O2W H2WB 112.9 . . ?
H2WA O2W H2WB 101.4 . . ?
Mo1 O1 Ni1 144.1(2) . . ?
Ni1 O3W H3WA 111.0 . . ?
Ni1 O3W H3WB 110.0 . . ?
H3WA O3W H3WB 103.1 . . ?
Ni1 O1W H1WA 126.3 . . ?
Ni1 O1W H1WB 125.4 . . ?
H1WA O1W H1WB 104.5 . . ?
C1 N1 Ni1 122.1(4) . . ?
C2 N1 Ni1 120.2(4) . . ?
C2 N1 C1 116.1(6) . . ?
C15 N2 C1 115.5(6) . . ?
C9 N5 H5 116.4 . . ?
C12 N5 H5 116.4 . . ?
C12 N5 C9 127.1(6) . . ?
C6 N3 H3 116.1 . . ?
C5 N3 H3 116.1 . . ?
C5 N3 C6 127.8(6) . . ?
C14 N4 C16 119.1(6) . . ?
H4WA O4W H4WB 109.4 . . ?
N1 C1 N2 126.7(6) . . ?
N1 C1 H1 116.6 . . ?
N2 C1 H1 116.6 . . ?
C11 C6 N3 123.7(6) . . ?
C7 C6 N3 117.8(6) . . ?
C7 C6 C11 118.5(6) . . ?
N2 C15 C5 118.7(6) . . ?
N2 C15 C3 122.6(6) . . ?
C3 C15 C5 118.6(6) . . ?
C10 C9 N5 117.4(6) . . ?
C8 C9 N5 122.6(6) . . ?
C8 C9 C10 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
N3 C5 C15 114.3(6) . . ?
O2 C5 N3 125.8(7) . . ?
O2 C5 C15 119.9(6) . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.2(7) . . ?
C7 C8 H8 120.4 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
N5 C12 C18 114.5(6) . . ?
O3 C12 N5 126.3(6) . . ?
O3 C12 C18 119.2(6) . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C3 121.8(6) . . ?
C3 C2 H2 119.1 . . ?
C15 C3 C2 117.1(7) . . ?
C15 C3 H3A 121.5 . . ?
C2 C3 H3A 121.5 . . ?
N4 C14 H14 117.6 . . ?
N4 C14 N13 124.7(7) . . ?
N13 C14 H14 117.6 . . ?
C16 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C16 117.2(7) . . ?
N4 C16 C19 119.6(7) . . ?
N4 C16 H16 120.2 . . ?
C19 C16 H16 120.2 . . ?
C19 C18 C12 118.0(6) . . ?
N13 C18 C12 119.3(6) . . ?
N13 C18 C19 122.7(6) . . ?
C18 N13 C14 116.6(6) . . ?
H15A O15 H15B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 N2 163.3(5) . . . . ?
Ni1 N1 C2 C3 -166.2(6) . . . . ?
O4 Mo3 O9 Mo2 -49.8(4) 2_657 . . . ?
O4 Mo3 O7 Ni1 -34.4(4) 2_657 . . 2_657 ?
O4 Mo1 O1 Ni1 -27.1(5) . . . . ?
O11 Mo3 O9 Mo2 -87.8(2) 2_657 . . . ?
O11 Mo3 O7 Ni1 38.5(4) 2_657 . . 2_657 ?
O11 Mo1 O1 Ni1 45.7(4) . . . . ?
O10 Mo1 O1 Ni1 57.3(7) . . . . ?
O12 Mo3 O9 Mo2 -17.65(19) 2_657 . . . ?
O12 Mo3 O7 Ni1 45.9(8) 2_657 . . 2_657 ?
O9 Mo3 O7 Ni1 123.3(4) . . . 2_657 ?
O13 Mo1 O1 Ni1 130.6(4) . . . . ?
O7 Mo3 O9 Mo2 -177.0(2) . . . . ?
O8 Mo3 O9 Mo2 72.6(2) . . . . ?
O8 Mo3 O7 Ni1 -129.8(4) . . . 2_657 ?
N1 C2 C3 C15 1.4(11) . . . . ?
N2 C15 C5 N3 0.4(9) . . . . ?
N2 C15 C5 O2 -179.9(7) . . . . ?
N2 C15 C3 C2 -0.4(10) . . . . ?
N5 C9 C10 C11 -179.4(6) . . . . ?
N5 C9 C8 C7 179.6(6) . . . . ?
N5 C12 C18 C19 166.2(6) . . . . ?
N5 C12 C18 N13 -14.4(9) . . . . ?
N3 C6 C11 C10 -179.8(6) . . . . ?
N3 C6 C7 C8 179.9(6) . . . . ?
O3 C12 C18 C19 -13.9(10) . . . . ?
O3 C12 C18 N13 165.6(7) . . . . ?
N4 C14 N13 C18 0.7(11) . . . . ?
C1 N1 C2 C3 0.0(10) . . . . ?
C1 N2 C15 C5 -178.9(6) . . . . ?
C1 N2 C15 C3 -1.9(9) . . . . ?
C6 N3 C5 O2 -1.5(12) . . . . ?
C6 N3 C5 C15 178.1(6) . . . . ?
C15 N2 C1 N1 3.6(10) . . . . ?
C9 N5 C12 O3 1.9(12) . . . . ?
C9 N5 C12 C18 -178.2(6) . . . . ?
C9 C10 C11 C6 -0.9(11) . . . . ?
C9 C8 C7 C6 0.7(11) . . . . ?
C10 C9 C8 C7 -1.9(11) . . . . ?
C5 N3 C6 C11 1.7(11) . . . . ?
C5 N3 C6 C7 -177.9(6) . . . . ?
C5 C15 C3 C2 176.7(6) . . . . ?
C8 C9 C10 C11 2.0(10) . . . . ?
C11 C6 C7 C8 0.3(11) . . . . ?
C12 N5 C9 C10 177.6(6) . . . . ?
C12 N5 C9 C8 -3.8(11) . . . . ?
C12 C18 N13 C14 -179.1(6) . . . . ?
C7 C6 C11 C10 -0.2(10) . . . . ?
C2 N1 C1 N2 -2.7(10) . . . . ?
C3 C15 C5 N3 -176.7(6) . . . . ?
C3 C15 C5 O2 2.9(10) . . . . ?
O5 Mo1 O1 Ni1 -123.3(4) . . . . ?
C14 N4 C16 C19 0.1(11) . . . . ?
C19 C18 N13 C14 0.3(10) . . . . ?
C16 N4 C14 N13 -0.8(11) . . . . ?
C16 C19 C18 C12 178.4(7) . . . . ?
C16 C19 C18 N13 -1.0(11) . . . . ?
C18 C19 C16 N4 0.8(11) . . . . ?

_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_20201123_czw01_0m
_database_code_depnum_ccdc_archive 'CCDC 2109200'
loop_
_audit_author_name
_audit_author_address
luu
;BoHai University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Mo6 N12 O34 Te Zn2, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Mo6 N12 O38 Te Zn2'
_chemical_formula_weight         2038.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   8.7941(5)
_cell_length_b                   10.4848(6)
_cell_length_c                   16.2937(10)
_cell_angle_alpha                76.6220(10)
_cell_angle_beta                 84.2490(10)
_cell_angle_gamma                71.6900(10)
_cell_volume                     1386.97(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2163
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4800
_reflns_number_total             6844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      3.897
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N6_$1-O5
 2.8 with sigma of 0.01
 O5-N6
 2.5 with sigma of 0.04
 Zn1-H1WA \\sim Zn1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C4(H4A), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16)
;
_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
Te1 Te 0.500000 0.000000 1.000000 0.01295(9) Uani 1 2 d S . P . .
Mo1 Mo 0.30629(4) 0.08895(4) 0.82443(2) 0.01590(9) Uani 1 1 d . . . . .
Mo2 Mo 0.58583(4) -0.20701(4) 0.86643(2) 0.01699(10) Uani 1 1 d . . . . .
Mo3 Mo 0.78199(4) -0.29859(4) 1.04011(2) 0.01646(10) Uani 1 1 d . . . . .
Zn1 Zn -0.12847(6) 0.24849(6) 0.86365(4) 0.02405(14) Uani 1 1 d D . . . .
O6 O 0.7197(3) -0.0678(3) 1.03271(18) 0.0155(6) Uani 1 1 d . . . . .
O10 O 0.5205(3) -0.1891(3) 1.00321(18) 0.0158(7) Uani 1 1 d . . . . .
O11 O 0.5521(3) 0.0128(3) 0.88078(18) 0.0155(6) Uani 1 1 d . . . . .
O4 O 0.3617(3) -0.1064(3) 0.84843(19) 0.0181(7) Uani 1 1 d . . . . .
O5 O 0.3092(3) 0.2641(3) 0.84839(19) 0.0185(7) Uani 1 1 d D . . . .
O1 O 0.1013(3) 0.1267(3) 0.8197(2) 0.0235(8) Uani 1 1 d . . . . .
O7 O 0.7875(3) -0.2516(3) 0.9211(2) 0.0210(7) Uani 1 1 d . . . . .
O8 O 0.9783(4) -0.3232(3) 1.0618(2) 0.0242(8) Uani 1 1 d . . . . .
O9 O 0.5621(4) -0.3672(3) 0.8860(2) 0.0286(8) Uani 1 1 d . . . . .
O3W O -0.2263(4) 0.1463(4) 0.7980(2) 0.0346(9) Uani 1 1 d . . . . .
H3WA H -0.157434 0.070429 0.792806 0.052 Uiso 1 1 d R U . . .
H3WB H -0.302653 0.123058 0.827227 0.052 Uiso 1 1 d R U . . .
O2W O -0.1194(4) 0.1179(4) 0.9754(2) 0.0336(9) Uani 1 1 d . . . . .
H2WA H -0.199733 0.085553 0.981848 0.050 Uiso 1 1 d R U . . .
H2WB H -0.133982 0.162262 1.015467 0.050 Uiso 1 1 d R U . . .
O1W O -0.3547(4) 0.3585(3) 0.8972(3) 0.0356(10) Uani 1 1 d G . . . .
H1WA H -0.376117 0.442178 0.900202 0.053 Uiso 1 1 d DG U . . .
H1WB H -0.404877 0.324017 0.939461 0.053 Uiso 1 1 d DG U . . .
O13 O 0.6592(4) -0.1764(3) 0.7653(2) 0.0259(8) Uani 1 1 d . . . . .
O14 O 0.7566(4) -0.4567(3) 1.0593(2) 0.0286(8) Uani 1 1 d . . . . .
O15 O 0.3793(4) 0.1229(3) 0.7243(2) 0.0265(8) Uani 1 1 d . . . . .
N1 N -0.0885(4) 0.4044(4) 0.7636(3) 0.0226(9) Uani 1 1 d . . . . .
O4W O -0.0492(5) -0.0952(4) 0.7570(3) 0.0459(11) Uani 1 1 d G . . . .
H4WA H -0.120599 -0.136019 0.764486 0.069 Uiso 1 1 d G U . . .
H4WB H 0.010988 -0.134172 0.799120 0.069 Uiso 1 1 d G U . . .
N3 N 0.1124(5) 0.7812(4) 0.6005(3) 0.0256(10) Uani 1 1 d . . . . .
H3 H 0.080830 0.788357 0.651341 0.031 Uiso 1 1 calc R U . . .
N2 N -0.0146(5) 0.6101(4) 0.7178(3) 0.0251(9) Uani 1 1 d . . . . .
O2 O 0.1279(5) 0.6487(4) 0.5059(3) 0.0512(12) Uani 1 1 d . . . . .
O3 O 0.3505(5) 1.3295(4) 0.5147(3) 0.0502(12) Uani 1 1 d . . . . .
N6 N 0.5818(5) 1.5646(4) 0.2670(3) 0.0285(10) Uani 1 1 d D . . . .
O5W O 0.1458(5) -0.2458(5) 0.8881(4) 0.0613(14) Uani 1 1 d G . . . .
H5WA H 0.236225 -0.236772 0.868974 0.092 Uiso 1 1 d G U . . .
H5WB H 0.164889 -0.331369 0.908482 0.092 Uiso 1 1 d G U . . .
N4 N 0.3708(5) 1.1954(4) 0.4193(3) 0.0278(10) Uani 1 1 d . . . . .
H4 H 0.403144 1.188507 0.368498 0.033 Uiso 1 1 calc R U . . .
N5 N 0.5252(5) 1.3565(4) 0.3097(3) 0.0299(10) Uani 1 1 d . . . . .
C1 C 0.5888(6) 1.4425(5) 0.2547(3) 0.0318(12) Uani 1 1 d . . . . .
H1 H 0.640027 1.415855 0.205938 0.038 Uiso 1 1 calc R U . . .
C2 C 0.3061(6) 1.0912(5) 0.4674(3) 0.0231(11) Uani 1 1 d . . . . .
C3 C 0.0247(5) 0.5796(5) 0.6424(3) 0.0211(10) Uani 1 1 d . . . . .
C4 C -0.0701(6) 0.5213(5) 0.7755(3) 0.0276(12) Uani 1 1 d . . . . .
H4A H -0.098490 0.541938 0.828478 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0942(6) 0.6750(5) 0.5750(3) 0.0247(11) Uani 1 1 d . . . . .
C6 C 0.1787(6) 0.8842(5) 0.5523(3) 0.0233(11) Uani 1 1 d . . . . .
C7 C 0.4560(6) 1.3984(5) 0.3791(3) 0.0251(11) Uani 1 1 d . . . . .
C8 C 0.2558(6) 1.0851(5) 0.5508(3) 0.0353(13) Uani 1 1 d . . . . .
H8 H 0.264060 1.150391 0.578902 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3864(6) 1.3030(5) 0.4452(3) 0.0286(12) Uani 1 1 d . . . . .
C10 C 0.2299(6) 0.8892(5) 0.4688(3) 0.0308(12) Uani 1 1 d . . . . .
H10 H 0.220707 0.824046 0.440865 0.037 Uiso 1 1 calc R U . . .
C11 C -0.0474(6) 0.3761(5) 0.6873(3) 0.0299(12) Uani 1 1 d . . . . .
H11 H -0.059031 0.296299 0.676684 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1934(6) 0.9815(6) 0.5921(3) 0.0335(13) Uani 1 1 d . . . . .
H12 H 0.160264 0.977377 0.648444 0.040 Uiso 1 1 calc R U . . .
C13 C 0.0118(7) 0.4616(6) 0.6235(3) 0.0363(14) Uani 1 1 d . . . . .
H13 H 0.041436 0.440843 0.570575 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2950(6) 0.9921(5) 0.4271(3) 0.0312(12) Uani 1 1 d . . . . .
H14 H 0.331550 0.994508 0.371331 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4432(7) 1.5253(6) 0.3941(4) 0.0374(14) Uani 1 1 d . . . . .
H15 H 0.390896 1.552885 0.442430 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5109(6) 1.6096(6) 0.3346(4) 0.0370(14) Uani 1 1 d . . . . .
H16 H 0.506825 1.696040 0.341896 0.044 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
Te1 O6 1.921(3) 2_657 ?
Te1 O6 1.921(3) . ?
Te1 O10 1.923(3) 2_657 ?
Te1 O10 1.923(3) . ?
Te1 O11 1.934(3) 2_657 ?
Te1 O11 1.934(3) . ?
Mo1 O6 2.282(3) 2_657 ?
Mo1 O11 2.264(3) . ?
Mo1 O4 1.904(3) . ?
Mo1 O5 1.972(3) . ?
Mo1 O1 1.726(3) . ?
Mo1 O15 1.693(3) . ?
Mo2 O10 2.281(3) . ?
Mo2 O11 2.293(3) . ?
Mo2 O4 1.936(3) . ?
Mo2 O7 1.939(3) . ?
Mo2 O9 1.710(3) . ?
Mo2 O13 1.705(3) . ?
Mo3 O6 2.283(3) . ?
Mo3 O10 2.295(3) . ?
Mo3 O5 1.976(3) 2_657 ?
Mo3 O7 1.886(3) . ?
Mo3 O8 1.724(3) . ?
Mo3 O14 1.696(3) . ?
Zn1 O1 2.176(3) . ?
Zn1 O8 2.290(3) 2_657 ?
Zn1 O3W 2.081(4) . ?
Zn1 O2W 2.001(3) . ?
Zn1 O1W 2.054(3) . ?
Zn1 N1 2.113(4) . ?
O3W H3WA 0.8512 . ?
O3W H3WB 0.8498 . ?
O2W H2WA 0.8630 . ?
O2W H2WB 0.8625 . ?
O1W H1WA 0.8494 . ?
O1W H1WB 0.8504 . ?
N1 C4 1.344(6) . ?
N1 C11 1.333(6) . ?
O4W H4WA 0.8495 . ?
O4W H4WB 0.8513 . ?
N3 H3 0.8600 . ?
N3 C5 1.333(6) . ?
N3 C6 1.427(5) . ?
N2 C3 1.326(6) . ?
N2 C4 1.333(6) . ?
O2 C5 1.207(6) . ?
O3 C9 1.216(6) . ?
N6 C1 1.322(6) . ?
N6 C16 1.321(7) . ?
O5W H5WA 0.8497 . ?
O5W H5WB 0.8494 . ?
N4 H4 0.8600 . ?
N4 C2 1.427(5) . ?
N4 C9 1.340(7) . ?
N5 C1 1.331(6) . ?
N5 C7 1.329(6) . ?
C1 H1 0.9300 . ?
C2 C8 1.381(7) . ?
C2 C14 1.383(7) . ?
C3 C5 1.524(6) . ?
C3 C13 1.382(7) . ?
C4 H4A 0.9300 . ?
C6 C10 1.384(7) . ?
C6 C12 1.372(7) . ?
C7 C9 1.514(6) . ?
C7 C15 1.375(7) . ?
C8 H8 0.9300 . ?
C8 C12 1.377(6) . ?
C10 H10 0.9300 . ?
C10 C14 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C13 1.382(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(7) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Te1 O6 180.00(18) 2_657 . ?
O6 Te1 O10 85.19(12) . . ?
O6 Te1 O10 94.81(12) . 2_657 ?
O6 Te1 O10 94.81(12) 2_657 . ?
O6 Te1 O10 85.19(12) 2_657 2_657 ?
O6 Te1 O11 85.65(12) . 2_657 ?
O6 Te1 O11 94.35(12) . . ?
O6 Te1 O11 85.65(12) 2_657 . ?
O6 Te1 O11 94.35(12) 2_657 2_657 ?
O10 Te1 O10 179.999(15) . 2_657 ?
O10 Te1 O11 85.41(12) 2_657 2_657 ?
O10 Te1 O11 94.59(12) . 2_657 ?
O10 Te1 O11 85.41(12) . . ?
O10 Te1 O11 94.59(12) 2_657 . ?
O11 Te1 O11 180.0 2_657 . ?
O11 Mo1 O6 70.40(10) . 2_657 ?
O4 Mo1 O6 85.41(12) . 2_657 ?
O4 Mo1 O11 74.42(11) . . ?
O4 Mo1 O5 152.47(13) . . ?
O5 Mo1 O6 72.83(11) . 2_657 ?
O5 Mo1 O11 82.36(11) . . ?
O1 Mo1 O6 89.40(13) . 2_657 ?
O1 Mo1 O11 158.94(13) . . ?
O1 Mo1 O4 98.78(14) . . ?
O1 Mo1 O5 97.67(14) . . ?
O15 Mo1 O6 160.05(13) . 2_657 ?
O15 Mo1 O11 93.44(13) . . ?
O15 Mo1 O4 101.86(15) . . ?
O15 Mo1 O5 94.00(14) . . ?
O15 Mo1 O1 107.53(16) . . ?
O10 Mo2 O11 69.76(10) . . ?
O4 Mo2 O10 83.79(12) . . ?
O4 Mo2 O11 73.16(11) . . ?
O4 Mo2 O7 153.16(14) . . ?
O7 Mo2 O10 74.09(12) . . ?
O7 Mo2 O11 84.86(12) . . ?
O9 Mo2 O10 91.61(14) . . ?
O9 Mo2 O11 159.07(14) . . ?
O9 Mo2 O4 96.06(14) . . ?
O9 Mo2 O7 99.52(14) . . ?
O13 Mo2 O10 160.67(14) . . ?
O13 Mo2 O11 92.86(13) . . ?
O13 Mo2 O4 99.63(14) . . ?
O13 Mo2 O7 96.62(14) . . ?
O13 Mo2 O9 106.82(17) . . ?
O6 Mo3 O10 69.25(10) . . ?
O5 Mo3 O6 72.71(11) 2_657 . ?
O5 Mo3 O10 81.39(11) 2_657 . ?
O7 Mo3 O6 85.22(12) . . ?
O7 Mo3 O10 74.70(11) . . ?
O7 Mo3 O5 152.02(13) . 2_657 ?
O8 Mo3 O6 91.32(13) . . ?
O8 Mo3 O10 160.32(13) . . ?
O8 Mo3 O5 96.20(14) . 2_657 ?
O8 Mo3 O7 101.40(14) . . ?
O14 Mo3 O6 158.56(13) . . ?
O14 Mo3 O10 93.02(13) . . ?
O14 Mo3 O5 93.35(14) . 2_657 ?
O14 Mo3 O7 102.10(15) . . ?
O14 Mo3 O8 106.64(16) . . ?
O1 Zn1 O8 85.07(12) . 2_657 ?
O3W Zn1 O1 84.94(13) . . ?
O3W Zn1 O8 168.77(13) . 2_657 ?
O3W Zn1 N1 100.04(15) . . ?
O2W Zn1 O1 93.21(13) . . ?
O2W Zn1 O8 78.75(13) . 2_657 ?
O2W Zn1 O3W 96.71(15) . . ?
O2W Zn1 O1W 88.64(14) . . ?
O2W Zn1 N1 162.47(16) . . ?
O1W Zn1 O1 174.88(16) . . ?
O1W Zn1 O8 99.99(15) . 2_657 ?
O1W Zn1 O3W 90.10(16) . . ?
O1W Zn1 N1 96.42(14) . . ?
N1 Zn1 O1 83.22(14) . . ?
N1 Zn1 O8 83.84(14) . 2_657 ?
Te1 O6 Mo1 101.87(12) . 2_657 ?
Te1 O6 Mo3 103.00(13) . . ?
Mo1 O6 Mo3 93.93(10) 2_657 . ?
Te1 O10 Mo2 102.83(12) . . ?
Te1 O10 Mo3 102.55(12) . . ?
Mo2 O10 Mo3 90.65(10) . . ?
Te1 O11 Mo1 102.06(12) . . ?
Te1 O11 Mo2 101.99(12) . . ?
Mo1 O11 Mo2 91.74(11) . . ?
Mo1 O4 Mo2 116.84(14) . . ?
Mo1 O5 Mo3 115.39(13) . 2_657 ?
Mo1 O1 Zn1 144.24(19) . . ?
Mo3 O7 Mo2 116.54(15) . . ?
Mo3 O8 Zn1 141.11(18) . 2_657 ?
Zn1 O3W H3WA 109.5 . . ?
Zn1 O3W H3WB 109.6 . . ?
H3WA O3W H3WB 104.4 . . ?
Zn1 O2W H2WA 109.9 . . ?
Zn1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 103.7 . . ?
Zn1 O1W H1WA 121.1 . . ?
Zn1 O1W H1WB 120.3 . . ?
H1WA O1W H1WB 104.5 . . ?
C4 N1 Zn1 123.2(4) . . ?
C11 N1 Zn1 118.9(3) . . ?
C11 N1 C4 116.5(4) . . ?
H4WA O4W H4WB 104.5 . . ?
C5 N3 H3 116.5 . . ?
C5 N3 C6 126.9(4) . . ?
C6 N3 H3 116.5 . . ?
C3 N2 C4 116.5(4) . . ?
C16 N6 C1 122.2(4) . . ?
H5WA O5W H5WB 104.6 . . ?
C2 N4 H4 116.6 . . ?
C9 N4 H4 116.6 . . ?
C9 N4 C2 126.8(4) . . ?
C7 N5 C1 116.4(5) . . ?
N6 C1 N5 122.4(5) . . ?
N6 C1 H1 118.8 . . ?
N5 C1 H1 118.8 . . ?
C8 C2 N4 123.3(5) . . ?
C8 C2 C14 119.5(4) . . ?
C14 C2 N4 117.3(4) . . ?
N2 C3 C5 118.7(4) . . ?
N2 C3 C13 122.7(4) . . ?
C13 C3 C5 118.5(5) . . ?
N1 C4 H4A 117.2 . . ?
N2 C4 N1 125.6(5) . . ?
N2 C4 H4A 117.2 . . ?
N3 C5 C3 114.4(5) . . ?
O2 C5 N3 126.6(5) . . ?
O2 C5 C3 119.0(5) . . ?
C10 C6 N3 123.3(5) . . ?
C12 C6 N3 117.5(4) . . ?
C12 C6 C10 119.2(4) . . ?
N5 C7 C9 118.8(5) . . ?
N5 C7 C15 123.4(4) . . ?
C15 C7 C9 117.8(5) . . ?
C2 C8 H8 120.3 . . ?
C12 C8 C2 119.3(5) . . ?
C12 C8 H8 120.3 . . ?
O3 C9 N4 126.7(5) . . ?
O3 C9 C7 118.7(5) . . ?
N4 C9 C7 114.7(5) . . ?
C6 C10 H10 120.3 . . ?
C6 C10 C14 119.4(5) . . ?
C14 C10 H10 120.3 . . ?
N1 C11 H11 118.9 . . ?
N1 C11 C13 122.1(5) . . ?
C13 C11 H11 118.9 . . ?
C6 C12 C8 121.7(5) . . ?
C6 C12 H12 119.1 . . ?
C8 C12 H12 119.1 . . ?
C3 C13 C11 116.5(5) . . ?
C3 C13 H13 121.7 . . ?
C11 C13 H13 121.7 . . ?
C2 C14 C10 120.8(5) . . ?
C2 C14 H14 119.6 . . ?
C10 C14 H14 119.6 . . ?
C7 C15 H15 121.4 . . ?
C7 C15 C16 117.2(5) . . ?
C16 C15 H15 121.4 . . ?
N6 C16 C15 118.3(5) . . ?
N6 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?

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
Zn1 N1 C4 N2 166.2(4) . . . . ?
Zn1 N1 C11 C13 -166.6(4) . . . . ?
O6 Mo1 O1 Zn1 46.0(3) 2_657 . . . ?
O6 Mo3 O7 Mo2 -87.47(16) . . . . ?
O6 Mo3 O8 Zn1 38.6(3) . . . 2_657 ?
O10 Mo3 O7 Mo2 -17.70(15) . . . . ?
O10 Mo3 O8 Zn1 47.7(5) . . . 2_657 ?
O11 Mo1 O1 Zn1 62.1(5) . . . . ?
O4 Mo1 O1 Zn1 131.3(3) . . . . ?
O5 Mo1 O1 Zn1 -26.6(3) . . . . ?
O5 Mo3 O7 Mo2 -49.9(3) 2_657 . . . ?
O5 Mo3 O8 Zn1 -34.1(3) 2_657 . . 2_657 ?
O7 Mo3 O8 Zn1 124.0(3) . . . 2_657 ?
O8 Mo3 O7 Mo2 -177.86(17) . . . . ?
O14 Mo3 O7 Mo2 72.14(19) . . . . ?
O14 Mo3 O8 Zn1 -129.5(3) . . . 2_657 ?
O15 Mo1 O1 Zn1 -123.2(3) . . . . ?
N1 C11 C13 C3 -0.8(8) . . . . ?
N3 C6 C10 C14 -179.1(5) . . . . ?
N3 C6 C12 C8 -179.9(5) . . . . ?
N2 C3 C5 N3 1.6(6) . . . . ?
N2 C3 C5 O2 -179.0(5) . . . . ?
N2 C3 C13 C11 1.1(8) . . . . ?
N4 C2 C8 C12 179.4(5) . . . . ?
N4 C2 C14 C10 -178.4(5) . . . . ?
N5 C7 C9 O3 166.4(5) . . . . ?
N5 C7 C9 N4 -13.6(7) . . . . ?
N5 C7 C15 C16 -2.2(8) . . . . ?
C1 N6 C16 C15 0.3(8) . . . . ?
C1 N5 C7 C9 -178.1(4) . . . . ?
C1 N5 C7 C15 2.4(8) . . . . ?
C2 N4 C9 O3 1.3(9) . . . . ?
C2 N4 C9 C7 -178.7(4) . . . . ?
C2 C8 C12 C6 -0.4(8) . . . . ?
C3 N2 C4 N1 0.3(7) . . . . ?
C4 N1 C11 C13 0.3(7) . . . . ?
C4 N2 C3 C5 -177.9(4) . . . . ?
C4 N2 C3 C13 -0.8(7) . . . . ?
C5 N3 C6 C10 2.2(8) . . . . ?
C5 N3 C6 C12 -177.0(5) . . . . ?
C5 C3 C13 C11 178.2(5) . . . . ?
C6 N3 C5 O2 -1.5(9) . . . . ?
C6 N3 C5 C3 177.9(4) . . . . ?
C6 C10 C14 C2 -1.4(8) . . . . ?
C7 N5 C1 N6 -1.2(8) . . . . ?
C7 C15 C16 N6 0.7(8) . . . . ?
C8 C2 C14 C10 1.8(8) . . . . ?
C9 N4 C2 C8 -2.9(8) . . . . ?
C9 N4 C2 C14 177.3(5) . . . . ?
C9 C7 C15 C16 178.3(5) . . . . ?
C10 C6 C12 C8 0.8(8) . . . . ?
C11 N1 C4 N2 -0.1(7) . . . . ?
C12 C6 C10 C14 0.1(8) . . . . ?
C13 C3 C5 N3 -175.6(5) . . . . ?
C13 C3 C5 O2 3.8(7) . . . . ?
C14 C2 C8 C12 -0.9(8) . . . . ?
C15 C7 C9 O3 -14.0(8) . . . . ?
C15 C7 C9 N4 166.0(5) . . . . ?
C16 N6 C1 N5 -0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
