# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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 2022018'
loop_
_audit_author_name
_audit_author_address
jingyuan
;Bohai University
China
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H33 Co2 Cr Mo6 N12 O30'
_chemical_formula_sum            'C20 H33 Co2 Cr Mo6 N12 O30'
_chemical_formula_weight         1667.08
_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'
Cr Cr 0.3209 0.6236 '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                   5.9810(4)
_cell_length_b                   13.5851(9)
_cell_length_c                   13.8198(10)
_cell_angle_alpha                96.4810(10)
_cell_angle_beta                 97.4030(10)
_cell_angle_gamma                90.3600(10)
_cell_volume                     1106.17(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3616
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.6420
_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    2.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             807
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8107
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.496
_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 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                4614
_reflns_number_total             5417
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.041
_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)+(0.0290P)²+0.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0620
_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) groups, All O(H,H) groups
2. Others
 Fixed Sof: H8(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O5(H5), O7(H7), O8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5B,H5C)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N5(H5A), N6(H6), C7(H7A), C8(H8A), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.84184(4) 0.50519(2) 1.20613(2) 0.01314(6) Uani 1 1 d . . . . .
Mo2 Mo 0.80325(4) 0.70017(2) 1.08961(2) 0.01328(6) Uani 1 1 d . . . . .
Mo3 Mo 0.46044(4) 0.70128(2) 0.88188(2) 0.01497(6) Uani 1 1 d . . . . .
Co1 Co 0.67414(7) 0.77937(3) 0.66499(3) 0.01630(9) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 0.500000 1.000000 0.01189(13) Uani 1 2 d S . P . .
O1 O 0.8040(4) 0.82916(16) 0.53849(15) 0.0222(5) Uani 1 1 d . . . . .
O1W O 0.9927(4) 0.71991(19) 0.68551(19) 0.0374(6) Uani 1 1 d . . . . .
H1WA H 1.016988 0.687182 0.732668 0.056 Uiso 1 1 d R U . . .
H1WB H 1.095478 0.765482 0.680308 0.056 Uiso 1 1 d R U . . .
O2 O 0.5326(4) 0.70740(17) 0.76514(16) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.7579(3) 0.70895(15) 0.95127(15) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.1713(3) 0.63510(15) 0.84739(15) 0.0167(4) Uani 1 1 d . . . . .
O5 O 0.5141(3) 0.53424(14) 0.86612(14) 0.0134(4) Uani 1 1 d . . . . .
H5 H 0.624000 0.513746 0.838265 0.020 Uiso 1 1 d R U . . .
O6 O 0.7459(3) 0.63955(15) 1.20685(15) 0.0178(4) Uani 1 1 d . . . . .
O7 O 0.5555(3) 0.35659(14) 0.97261(14) 0.0126(4) Uani 1 1 d . . . . .
H7 H 0.663975 0.340976 0.941723 0.019 Uiso 1 1 d R U . . .
O8 O 0.8157(3) 0.53835(15) 1.05126(15) 0.0147(4) Uani 1 1 d . . . . .
H8 H 0.909411 0.514593 1.014018 0.022 Uiso 0.5 1 d R U P A -1
O9 O 1.1290(3) 0.51876(17) 1.22088(16) 0.0220(5) Uani 1 1 d . . . . .
O10 O 0.5877(4) 1.11601(16) 0.34911(17) 0.0261(5) Uani 1 1 d . . . . .
O11 O 0.6978(4) 0.81092(16) 1.13377(16) 0.0227(5) Uani 1 1 d . . . . .
O12 O 0.7785(4) 0.48892(16) 1.32131(16) 0.0228(5) Uani 1 1 d . . . . .
O13 O 1.0903(3) 0.71599(16) 1.11254(16) 0.0217(5) Uani 1 1 d . . . . .
O15 O 0.3585(4) 0.81532(16) 0.91564(18) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.5239(4) 0.68149(19) 0.54923(19) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.6999(4) 0.96416(19) 0.2917(2) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.678111 0.915271 0.246041 0.026 Uiso 1 1 calc R U . . .
N3 N 0.2152(4) 1.10433(19) 0.22325(19) 0.0209(6) Uani 1 1 d . . . . .
N4 N 0.0319(5) 1.0772(2) 0.1588(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H -0.081770 1.114404 0.146935 0.029 Uiso 1 1 calc R U . . .
N5 N 0.8150(4) 0.78446(19) 0.37595(19) 0.0198(5) Uani 1 1 d . . . . .
H5A H 0.764234 0.744405 0.325054 0.024 Uiso 1 1 calc R U . . .
N6 N 0.3581(5) 0.6119(2) 0.53458(19) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.302673 0.586315 0.580678 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5577(5) 1.0380(2) 0.2905(2) 0.0195(6) Uani 1 1 d . . . . .
C2 C 0.7357(5) 0.7767(2) 0.4596(2) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.9868(5) 0.8591(2) 0.3669(2) 0.0192(6) Uani 1 1 d . . . . .
H3A H 1.050128 0.841855 0.306172 0.023 Uiso 1 1 calc R U . . .
H3B H 1.107688 0.858606 0.420851 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3491(5) 1.0266(2) 0.2196(2) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.8922(5) 0.9624(2) 0.3675(2) 0.0232(7) Uani 1 1 d . . . . .
H5B H 0.846057 0.983411 0.431277 0.028 Uiso 1 1 calc R U . . .
H5C H 1.008295 1.008460 0.356282 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5595(5) 0.7005(2) 0.4602(2) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.4155(6) 0.6435(3) 0.3868(2) 0.0266(7) Uani 1 1 d . . . . .
H7A H 0.406531 0.643524 0.319070 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2511(6) 0.9483(2) 0.1524(3) 0.0262(7) Uani 1 1 d . . . . .
H8A H 0.310128 0.886243 0.136754 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2908(6) 0.5877(3) 0.4379(3) 0.0302(8) Uani 1 1 d . . . . .
H9 H 0.178993 0.541218 0.410550 0.036 Uiso 1 1 calc R U . . .
C10 C 0.0484(6) 0.9842(2) 0.1151(3) 0.0271(7) Uani 1 1 d . . . . .
H10 H -0.058666 0.950466 0.068019 0.033 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
Mo1 O4 1.962(2) 2_667 ?
Mo1 O5 2.2657(19) 2_667 ?
Mo1 O6 1.916(2) . ?
Mo1 O8 2.223(2) . ?
Mo1 O9 1.709(2) . ?
Mo1 O12 1.720(2) . ?
Mo2 O3 1.913(2) . ?
Mo2 O6 1.965(2) . ?
Mo2 O7 2.3004(19) 2_667 ?
Mo2 O8 2.206(2) . ?
Mo2 O11 1.714(2) . ?
Mo2 O13 1.713(2) . ?
Mo3 O2 1.734(2) . ?
Mo3 O3 1.905(2) . ?
Mo3 O4 1.923(2) . ?
Mo3 O5 2.2839(19) . ?
Mo3 O7 2.2530(19) 2_667 ?
Mo3 O15 1.706(2) . ?
Co1 O1 2.174(2) . ?
Co1 O1W 2.073(2) . ?
Co1 O2 2.046(2) . ?
Co1 O10 2.127(2) 2_676 ?
Co1 N1 2.066(3) . ?
Co1 N3 2.120(3) 2_676 ?
Cr1 O5 1.970(2) . ?
Cr1 O5 1.970(2) 2_667 ?
Cr1 O7 1.9807(19) . ?
Cr1 O7 1.9807(19) 2_667 ?
Cr1 O8 1.9742(19) 2_667 ?
Cr1 O8 1.9742(19) . ?
O1 C2 1.252(3) . ?
O1W H1WA 0.8279 . ?
O1W H1WB 0.8847 . ?
O5 H5 0.8372 . ?
O7 H7 0.8372 . ?
O8 H8 0.8501 . ?
O10 C1 1.256(3) . ?
N1 N6 1.346(3) . ?
N1 C6 1.328(4) . ?
N2 H2 0.8600 . ?
N2 C1 1.319(4) . ?
N2 C5 1.455(4) . ?
N3 N4 1.341(4) . ?
N3 C4 1.330(4) . ?
N4 H4 0.8600 . ?
N4 C10 1.347(4) . ?
N5 H5A 0.8600 . ?
N5 C2 1.320(4) . ?
N5 C3 1.465(4) . ?
N6 H6 0.8600 . ?
N6 C9 1.348(4) . ?
C1 C4 1.480(4) . ?
C2 C6 1.474(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.517(4) . ?
C4 C8 1.402(4) . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.400(4) . ?
C7 H7A 0.9300 . ?
C7 C9 1.371(4) . ?
C8 H8A 0.9300 . ?
C8 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O5 71.26(8) 2_667 2_667 ?
O4 Mo1 O8 86.38(8) 2_667 . ?
O6 Mo1 O4 152.89(9) . 2_667 ?
O6 Mo1 O5 84.82(8) . 2_667 ?
O6 Mo1 O8 73.96(8) . . ?
O8 Mo1 O5 72.09(7) . 2_667 ?
O9 Mo1 O4 96.70(9) . 2_667 ?
O9 Mo1 O5 160.03(9) . 2_667 ?
O9 Mo1 O6 102.26(10) . . ?
O9 Mo1 O8 91.73(9) . . ?
O9 Mo1 O12 104.46(10) . . ?
O12 Mo1 O4 97.26(10) . 2_667 ?
O12 Mo1 O5 93.08(9) . 2_667 ?
O12 Mo1 O6 96.56(10) . . ?
O12 Mo1 O8 162.80(9) . . ?
O3 Mo2 O6 152.36(9) . . ?
O3 Mo2 O7 71.16(8) . 2_667 ?
O3 Mo2 O8 86.48(8) . . ?
O6 Mo2 O7 84.47(8) . 2_667 ?
O6 Mo2 O8 73.44(8) . . ?
O8 Mo2 O7 72.05(7) . 2_667 ?
O11 Mo2 O3 101.08(10) . . ?
O11 Mo2 O6 91.60(10) . . ?
O11 Mo2 O7 90.24(9) . 2_667 ?
O11 Mo2 O8 157.53(9) . . ?
O13 Mo2 O3 100.04(10) . . ?
O13 Mo2 O6 100.22(10) . . ?
O13 Mo2 O7 163.83(9) . 2_667 ?
O13 Mo2 O8 94.31(9) . . ?
O13 Mo2 O11 104.98(10) . . ?
O2 Mo3 O3 97.74(10) . . ?
O2 Mo3 O4 99.35(10) . . ?
O2 Mo3 O5 90.36(9) . . ?
O2 Mo3 O7 158.82(9) . 2_667 ?
O3 Mo3 O4 150.54(9) . . ?
O3 Mo3 O5 84.60(8) . . ?
O3 Mo3 O7 72.40(8) . 2_667 ?
O4 Mo3 O5 71.50(8) . . ?
O4 Mo3 O7 83.26(8) . 2_667 ?
O7 Mo3 O5 70.40(7) 2_667 . ?
O15 Mo3 O2 105.01(11) . . ?
O15 Mo3 O3 102.39(10) . . ?
O15 Mo3 O4 96.13(10) . . ?
O15 Mo3 O5 161.88(10) . . ?
O15 Mo3 O7 95.53(10) . 2_667 ?
O1W Co1 O1 81.67(10) . . ?
O1W Co1 O10 161.12(10) . 2_676 ?
O1W Co1 N3 88.77(10) . 2_676 ?
O2 Co1 O1 168.45(8) . . ?
O2 Co1 O1W 97.79(10) . . ?
O2 Co1 O10 94.24(10) . 2_676 ?
O2 Co1 N1 92.03(10) . . ?
O2 Co1 N3 89.75(9) . 2_676 ?
O10 Co1 O1 89.40(9) 2_676 . ?
N1 Co1 O1 76.78(9) . . ?
N1 Co1 O1W 100.19(10) . . ?
N1 Co1 O10 93.84(10) . 2_676 ?
N1 Co1 N3 170.54(10) . 2_676 ?
N3 Co1 O1 101.76(9) 2_676 . ?
N3 Co1 O10 76.75(9) 2_676 2_676 ?
O5 Cr1 O5 180.0 . 2_667 ?
O5 Cr1 O7 82.91(8) 2_667 . ?
O5 Cr1 O7 97.09(8) 2_667 2_667 ?
O5 Cr1 O7 97.09(8) . . ?
O5 Cr1 O7 82.91(8) . 2_667 ?
O5 Cr1 O8 95.91(8) . . ?
O5 Cr1 O8 84.09(8) . 2_667 ?
O5 Cr1 O8 95.91(8) 2_667 2_667 ?
O5 Cr1 O8 84.09(8) 2_667 . ?
O7 Cr1 O7 180.0 2_667 . ?
O8 Cr1 O7 84.20(8) 2_667 . ?
O8 Cr1 O7 95.79(8) . . ?
O8 Cr1 O7 95.80(8) 2_667 2_667 ?
O8 Cr1 O7 84.21(8) . 2_667 ?
O8 Cr1 O8 180.0 . 2_667 ?
C2 O1 Co1 113.16(18) . . ?
Co1 O1W H1WA 115.4 . . ?
Co1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 116.9 . . ?
Mo3 O2 Co1 151.63(13) . . ?
Mo3 O3 Mo2 120.02(10) . . ?
Mo3 O4 Mo1 119.08(10) . 2_667 ?
Mo1 O5 Mo3 94.80(7) 2_667 . ?
Mo1 O5 H5 119.8 2_667 . ?
Mo3 O5 H5 116.9 . . ?
Cr1 O5 Mo1 101.23(8) . 2_667 ?
Cr1 O5 Mo3 102.96(8) . . ?
Cr1 O5 H5 117.4 . . ?
Mo1 O6 Mo2 113.51(10) . . ?
Mo2 O7 H7 120.1 2_667 . ?
Mo3 O7 Mo2 93.16(7) 2_667 2_667 ?
Mo3 O7 H7 119.0 2_667 . ?
Cr1 O7 Mo2 100.12(8) . 2_667 ?
Cr1 O7 Mo3 103.71(8) . 2_667 ?
Cr1 O7 H7 116.7 . . ?
Mo1 O8 H8 120.5 . . ?
Mo2 O8 Mo1 94.26(8) . . ?
Mo2 O8 H8 119.7 . . ?
Cr1 O8 Mo1 102.60(8) . . ?
Cr1 O8 Mo2 103.62(8) . . ?
Cr1 O8 H8 113.1 . . ?
C1 O10 Co1 115.2(2) . 2_676 ?
N6 N1 Co1 136.9(2) . . ?
C6 N1 Co1 115.9(2) . . ?
C6 N1 N6 105.6(2) . . ?
C1 N2 H2 118.8 . . ?
C1 N2 C5 122.4(3) . . ?
C5 N2 H2 118.8 . . ?
N4 N3 Co1 139.3(2) . 2_676 ?
C4 N3 Co1 114.8(2) . 2_676 ?
C4 N3 N4 105.3(3) . . ?
N3 N4 H4 124.3 . . ?
N3 N4 C10 111.5(3) . . ?
C10 N4 H4 124.3 . . ?
C2 N5 H5A 118.9 . . ?
C2 N5 C3 122.2(3) . . ?
C3 N5 H5A 118.9 . . ?
N1 N6 H6 124.6 . . ?
N1 N6 C9 110.8(3) . . ?
C9 N6 H6 124.6 . . ?
O10 C1 N2 122.9(3) . . ?
O10 C1 C4 118.6(3) . . ?
N2 C1 C4 118.4(3) . . ?
O1 C2 N5 123.8(3) . . ?
O1 C2 C6 118.4(3) . . ?
N5 C2 C6 117.8(3) . . ?
N5 C3 H3A 109.1 . . ?
N5 C3 H3B 109.1 . . ?
N5 C3 C5 112.3(2) . . ?
H3A C3 H3B 107.9 . . ?
C5 C3 H3A 109.1 . . ?
C5 C3 H3B 109.1 . . ?
N3 C4 C1 114.6(3) . . ?
N3 C4 C8 111.3(3) . . ?
C8 C4 C1 134.0(3) . . ?
N2 C5 C3 110.6(3) . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5B C5 H5C 108.1 . . ?
N1 C6 C2 114.4(3) . . ?
N1 C6 C7 111.5(3) . . ?
C7 C6 C2 134.1(3) . . ?
C6 C7 H7A 128.1 . . ?
C9 C7 C6 103.9(3) . . ?
C9 C7 H7A 128.1 . . ?
C4 C8 H8A 127.9 . . ?
C10 C8 C4 104.2(3) . . ?
C10 C8 H8A 127.9 . . ?
N6 C9 C7 108.2(3) . . ?
N6 C9 H9 125.9 . . ?
C7 C9 H9 125.9 . . ?
N4 C10 C8 107.7(3) . . ?
N4 C10 H10 126.1 . . ?
C8 C10 H10 126.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C2 N5 -170.6(2) . . . . ?
Co1 O1 C2 C6 8.3(3) . . . . ?
Co1 O10 C1 N2 -177.6(2) 2_676 . . . ?
Co1 O10 C1 C4 -0.2(4) 2_676 . . . ?
Co1 N1 N6 C9 164.1(3) . . . . ?
Co1 N1 C6 C2 11.4(3) . . . . ?
Co1 N1 C6 C7 -167.7(2) . . . . ?
Co1 N3 N4 C10 -170.0(3) 2_676 . . . ?
Co1 N3 C4 C1 -3.4(3) 2_676 . . . ?
Co1 N3 C4 C8 172.6(2) 2_676 . . . ?
O1 C2 C6 N1 -13.4(4) . . . . ?
O1 C2 C6 C7 165.4(3) . . . . ?
O3 Mo3 O2 Co1 -62.3(3) . . . . ?
O4 Mo3 O2 Co1 141.8(3) . . . . ?
O5 Mo3 O2 Co1 -146.9(3) . . . . ?
O7 Mo3 O2 Co1 -122.7(3) 2_667 . . . ?
O10 C1 C4 N3 2.4(4) . . . . ?
O10 C1 C4 C8 -172.4(3) . . . . ?
O15 Mo3 O2 Co1 42.8(3) . . . . ?
N1 N6 C9 C7 -0.3(4) . . . . ?
N1 C6 C7 C9 -0.5(4) . . . . ?
N2 C1 C4 N3 180.0(3) . . . . ?
N2 C1 C4 C8 5.2(5) . . . . ?
N3 N4 C10 C8 0.1(4) . . . . ?
N3 C4 C8 C10 0.3(4) . . . . ?
N4 N3 C4 C1 -176.2(3) . . . . ?
N4 N3 C4 C8 -0.2(4) . . . . ?
N5 C2 C6 N1 165.5(3) . . . . ?
N5 C2 C6 C7 -15.7(5) . . . . ?
N5 C3 C5 N2 -54.8(3) . . . . ?
N6 N1 C6 C2 179.4(3) . . . . ?
N6 N1 C6 C7 0.3(4) . . . . ?
C1 N2 C5 C3 164.6(3) . . . . ?
C1 C4 C8 C10 175.2(3) . . . . ?
C2 N5 C3 C5 -73.7(4) . . . . ?
C2 C6 C7 C9 -179.3(3) . . . . ?
C3 N5 C2 O1 -2.5(5) . . . . ?
C3 N5 C2 C6 178.7(3) . . . . ?
C4 N3 N4 C10 0.1(4) . . . . ?
C4 C8 C10 N4 -0.3(4) . . . . ?
C5 N2 C1 O10 6.4(5) . . . . ?
C5 N2 C1 C4 -171.0(3) . . . . ?
C6 N1 N6 C9 0.0(4) . . . . ?
C6 C7 C9 N6 0.4(4) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2022020'
loop_
_audit_author_name
_audit_author_address
jingyuan 'Bohai University'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Co3 Mo6 N12 O34 Te, 0.5(H2 O)'
_chemical_formula_sum            'C20 H37 Co3 Mo6 N12 O34.50 Te'
_chemical_formula_weight         1877.64
_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                   7.5943(8)
_cell_length_b                   12.1489(12)
_cell_length_c                   13.6939(14)
_cell_angle_alpha                84.043(2)
_cell_angle_beta                 86.335(2)
_cell_angle_gamma                82.999(2)
_cell_volume                     1245.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6733
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8937
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_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           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5480
_reflns_number_total             6041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.077
_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)+(0.0309P)²+1.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0691
_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. Others
 Fixed Sof: O4W(0.25) H4WA(0.25) H4WB(0.25)
3.a Riding coordinates:
 O4W(H4WA,H4WB)
3.b Free rotating group:
 O3W(H3WA,H3WB)
3.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
3.e Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N6(H6), C5(H5A), C6(H6A), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 1.000000 0.500000 0.00984(6) Uani 1 2 d S . P . .
Mo1 Mo 0.41035(3) 0.74309(2) 0.48468(2) 0.01455(7) Uani 1 1 d . . . . .
Mo2 Mo 0.35031(3) 0.85724(2) 0.69535(2) 0.01331(7) Uani 1 1 d . . . . .
Mo3 Mo 0.56724(3) 0.88766(2) 0.29101(2) 0.01470(7) Uani 1 1 d . . . . .
Co1 Co -0.01393(5) 0.72487(3) 0.81706(3) 0.01720(9) Uani 1 1 d . . . . .
Co2 Co 1.000000 1.000000 0.500000 0.01810(12) Uani 1 2 d S . P . .
O1 O 0.1954(3) 0.59441(18) 0.83005(16) 0.0259(5) Uani 1 1 d . . . . .
O1W O -0.1916(3) 0.8636(2) 0.78587(17) 0.0298(5) Uani 1 1 d . . . . .
H1WA H -0.296585 0.845403 0.794120 0.045 Uiso 1 1 d R U . . .
H1WB H -0.180872 0.885471 0.724892 0.045 Uiso 1 1 d R U . . .
O2 O 0.1488(3) 0.80469(17) 0.71254(15) 0.0197(4) Uani 1 1 d . . . . .
O2W O 0.9185(3) 0.84798(18) 0.54328(18) 0.0268(5) Uani 1 1 d . . . . .
H2WA H 0.834536 0.836856 0.508020 0.040 Uiso 1 1 d R U . . .
H2WB H 1.002055 0.796761 0.530841 0.040 Uiso 1 1 d R U . . .
O3 O 0.1928(3) 0.33287(19) 1.07141(15) 0.0269(5) Uani 1 1 d . . . . .
O3W O 0.9389(3) 1.0409(2) 0.64059(17) 0.0292(5) Uani 1 1 d G . . . .
H3WA H 1.027328 1.047012 0.673834 0.044 Uiso 1 1 d G U . . .
H3WB H 0.864571 1.096781 0.652420 0.044 Uiso 1 1 d G U . . .
O4 O 0.5579(2) 0.96202(16) 0.63491(13) 0.0133(4) Uani 1 1 d . . . . .
O5 O 0.7451(2) 0.99023(17) 0.28342(14) 0.0171(4) Uani 1 1 d . . . . .
O6 O 0.4788(3) 0.74692(16) 0.61906(14) 0.0174(4) Uani 1 1 d . . . . .
O7 O 0.3676(3) 0.81789(17) 0.35496(14) 0.0175(4) Uani 1 1 d . . . . .
O8 O 0.7076(2) 1.07781(16) 0.46658(14) 0.0131(4) Uani 1 1 d . . . . .
O9 O 0.7134(3) 0.77138(18) 0.27320(16) 0.0249(5) Uani 1 1 d . . . . .
O10 O 0.4521(3) 0.82280(19) 0.80388(15) 0.0227(4) Uani 1 1 d . . . . .
O11 O 0.2060(3) 0.69657(18) 0.50842(17) 0.0240(4) Uani 1 1 d . . . . .
O12 O 0.4752(3) 0.9283(2) 0.18103(16) 0.0296(5) Uani 1 1 d . . . . .
O13 O 0.6147(2) 0.86225(15) 0.45627(13) 0.0134(4) Uani 1 1 d . . . . .
O14 O 0.5526(3) 0.63087(18) 0.45405(17) 0.0254(5) Uani 1 1 d . . . . .
N1 N -0.0768(3) 0.6194(2) 0.71529(18) 0.0203(5) Uani 1 1 d . . . . .
N2 N -0.0643(4) 0.2088(3) 1.05817(19) 0.0272(6) Uani 1 1 d . . . . .
N3 N -0.2062(3) 0.6051(2) 0.6573(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H -0.302656 0.649689 0.650968 0.030 Uiso 1 1 calc R U . . .
N4 N 0.3425(4) 0.4575(2) 0.74713(19) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.346979 0.422974 0.695121 0.030 Uiso 1 1 calc R U . . .
N5 N 0.3006(4) 0.3126(2) 0.9164(2) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.297845 0.277650 0.865184 0.035 Uiso 1 1 calc R U . . .
N6 N -0.1839(4) 0.1472(3) 1.0322(2) 0.0458(9) Uani 1 1 d . . . . .
H6 H -0.271397 0.127015 1.070022 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2031(4) 0.5302(2) 0.7641(2) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.1874(4) 0.2925(3) 0.9919(2) 0.0232(6) Uani 1 1 d . . . . .
C3 C 0.4296(4) 0.3918(3) 0.9171(2) 0.0269(7) Uani 1 1 d . . . . .
H3A H 0.531720 0.356470 0.952203 0.032 Uiso 1 1 calc R U . . .
H3B H 0.376936 0.454758 0.951289 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0484(4) 0.5333(2) 0.7036(2) 0.0214(6) Uani 1 1 d . . . . .
C5 C -0.0032(5) 0.4638(3) 0.6385(3) 0.0322(7) Uani 1 1 d . . . . .
H5A H 0.059656 0.398645 0.618470 0.039 Uiso 1 1 calc R U . . .
C6 C -0.1673(5) 0.5126(3) 0.6104(3) 0.0328(7) Uani 1 1 d . . . . .
H6A H -0.238196 0.486615 0.566977 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0467(4) 0.2218(3) 0.9797(2) 0.0285(7) Uani 1 1 d . . . . .
C8 C 0.4897(4) 0.4327(3) 0.8127(2) 0.0267(7) Uani 1 1 d . . . . .
H8A H 0.547393 0.499445 0.814406 0.032 Uiso 1 1 calc R U . . .
H8B H 0.576330 0.376307 0.786650 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0049(6) 0.1676(5) 0.9026(3) 0.0639(16) Uani 1 1 d . . . . .
H9 H 0.049149 0.164649 0.839950 0.077 Uiso 1 1 calc R U . . .
C10 C -0.1509(7) 0.1205(5) 0.9394(3) 0.0727(18) Uani 1 1 d . . . . .
H10 H -0.216406 0.077459 0.906492 0.087 Uiso 1 1 calc R U . . .
O4W O 0.452(2) 1.0785(15) 0.0187(11) 0.085(5) Uani 0.25 1 d . . P A -1
H4WA H 0.433224 1.029349 0.065854 0.127 Uiso 0.25 1 d R U P A -1
H4WB H 0.450004 1.045289 -0.032756 0.127 Uiso 0.25 1 d R U P A -1


_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 O4 1.9227(18) 2_676 ?
Te1 O4 1.9227(18) . ?
Te1 O8 1.9414(18) 2_676 ?
Te1 O8 1.9414(18) . ?
Te1 O13 1.9246(18) 2_676 ?
Te1 O13 1.9246(18) . ?
Mo1 O6 1.951(2) . ?
Mo1 O7 1.938(2) . ?
Mo1 O8 2.3941(19) 2_676 ?
Mo1 O11 1.716(2) . ?
Mo1 O13 2.2383(19) . ?
Mo1 O14 1.704(2) . ?
Mo2 O2 1.722(2) . ?
Mo2 O4 2.2124(18) . ?
Mo2 O5 1.950(2) 2_676 ?
Mo2 O6 1.919(2) . ?
Mo2 O8 2.3260(19) 2_676 ?
Mo2 O10 1.709(2) . ?
Mo3 O4 2.2596(19) 2_676 ?
Mo3 O5 1.9372(19) . ?
Mo3 O7 1.943(2) . ?
Mo3 O9 1.715(2) . ?
Mo3 O12 1.702(2) . ?
Mo3 O13 2.2975(19) . ?
Co1 O1 2.106(2) . ?
Co1 O1W 2.053(2) . ?
Co1 O2 2.072(2) . ?
Co1 O3 2.101(2) 2_567 ?
Co1 N1 2.101(3) . ?
Co1 N2 2.111(3) 2_567 ?
Co2 O2W 2.037(2) . ?
Co2 O2W 2.037(2) 2_776 ?
Co2 O3W 2.049(2) 2_776 ?
Co2 O3W 2.049(2) . ?
Co2 O8 2.3587(18) 2_776 ?
Co2 O8 2.3587(18) . ?
O1 C1 1.247(4) . ?
O1W H1WA 0.8509 . ?
O1W H1WB 0.8514 . ?
O2W H2WA 0.8552 . ?
O2W H2WB 0.8551 . ?
O3 C2 1.245(4) . ?
O3W H3WA 0.8495 . ?
O3W H3WB 0.8502 . ?
N1 N3 1.340(3) . ?
N1 C4 1.341(4) . ?
N2 N6 1.332(4) . ?
N2 C7 1.331(4) . ?
N3 H3 0.8600 . ?
N3 C6 1.344(4) . ?
N4 H4 0.8600 . ?
N4 C1 1.318(4) . ?
N4 C8 1.462(4) . ?
N5 H5 0.8600 . ?
N5 C2 1.323(4) . ?
N5 C3 1.455(4) . ?
N6 H6 0.8600 . ?
N6 C10 1.344(5) . ?
C1 C4 1.475(4) . ?
C2 C7 1.478(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C8 1.524(4) . ?
C4 C5 1.394(4) . ?
C5 H5A 0.9300 . ?
C5 C6 1.374(5) . ?
C6 H6A 0.9300 . ?
C7 C9 1.400(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.354(6) . ?
C10 H10 0.9300 . ?
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
O4 Te1 O4 180.00(11) 2_676 . ?
O4 Te1 O8 93.84(8) . . ?
O4 Te1 O8 86.16(8) 2_676 . ?
O4 Te1 O8 86.16(8) . 2_676 ?
O4 Te1 O8 93.84(8) 2_676 2_676 ?
O4 Te1 O13 94.59(8) 2_676 2_676 ?
O4 Te1 O13 85.41(8) 2_676 . ?
O4 Te1 O13 85.42(8) . 2_676 ?
O4 Te1 O13 94.59(8) . . ?
O8 Te1 O8 180.00(5) . 2_676 ?
O13 Te1 O8 86.62(8) 2_676 . ?
O13 Te1 O8 86.61(8) . 2_676 ?
O13 Te1 O8 93.39(8) 2_676 2_676 ?
O13 Te1 O8 93.39(8) . . ?
O13 Te1 O13 180.00(6) 2_676 . ?
O6 Mo1 O8 73.42(7) . 2_676 ?
O6 Mo1 O13 80.73(8) . . ?
O7 Mo1 O6 149.97(8) . . ?
O7 Mo1 O8 81.98(8) . 2_676 ?
O7 Mo1 O13 74.68(7) . . ?
O11 Mo1 O6 99.59(10) . . ?
O11 Mo1 O7 97.47(10) . . ?
O11 Mo1 O8 90.33(9) . 2_676 ?
O11 Mo1 O13 159.24(9) . . ?
O13 Mo1 O8 69.75(7) . 2_676 ?
O14 Mo1 O6 98.71(10) . . ?
O14 Mo1 O7 100.00(10) . . ?
O14 Mo1 O8 162.82(9) . 2_676 ?
O14 Mo1 O11 106.22(11) . . ?
O14 Mo1 O13 94.17(9) . . ?
O2 Mo2 O4 160.41(8) . . ?
O2 Mo2 O5 95.28(9) . 2_676 ?
O2 Mo2 O6 99.69(9) . . ?
O2 Mo2 O8 91.28(8) . 2_676 ?
O4 Mo2 O8 71.07(7) . 2_676 ?
O5 Mo2 O4 74.30(8) 2_676 . ?
O5 Mo2 O8 81.65(8) 2_676 2_676 ?
O6 Mo2 O4 84.44(8) . . ?
O6 Mo2 O5 152.91(8) . 2_676 ?
O6 Mo2 O8 75.60(7) . 2_676 ?
O10 Mo2 O2 105.58(10) . . ?
O10 Mo2 O4 92.48(9) . . ?
O10 Mo2 O5 98.16(10) . 2_676 ?
O10 Mo2 O6 99.37(10) . . ?
O10 Mo2 O8 163.05(8) . 2_676 ?
O4 Mo3 O13 69.86(7) 2_676 . ?
O5 Mo3 O4 73.43(7) . 2_676 ?
O5 Mo3 O7 153.12(8) . . ?
O5 Mo3 O13 85.36(8) . . ?
O7 Mo3 O4 83.89(8) . 2_676 ?
O7 Mo3 O13 73.20(7) . . ?
O9 Mo3 O4 157.46(9) . 2_676 ?
O9 Mo3 O5 95.95(10) . . ?
O9 Mo3 O7 99.93(10) . . ?
O9 Mo3 O13 89.83(9) . . ?
O12 Mo3 O4 95.39(10) . 2_676 ?
O12 Mo3 O5 99.11(10) . . ?
O12 Mo3 O7 97.17(10) . . ?
O12 Mo3 O9 106.05(12) . . ?
O12 Mo3 O13 162.84(10) . . ?
O1 Co1 N2 90.94(10) . 2_567 ?
O1W Co1 O1 170.42(9) . . ?
O1W Co1 O2 83.66(9) . . ?
O1W Co1 O3 89.50(9) . 2_567 ?
O1W Co1 N1 101.52(10) . . ?
O1W Co1 N2 91.10(11) . 2_567 ?
O2 Co1 O1 86.79(9) . . ?
O2 Co1 O3 171.70(9) . 2_567 ?
O2 Co1 N1 91.35(9) . . ?
O2 Co1 N2 97.95(9) . 2_567 ?
O3 Co1 O1 100.08(9) 2_567 . ?
O3 Co1 N2 77.42(9) 2_567 2_567 ?
N1 Co1 O1 77.92(9) . . ?
N1 Co1 O3 94.62(9) . 2_567 ?
N1 Co1 N2 165.10(11) . 2_567 ?
O2W Co2 O2W 180.00(13) . 2_776 ?
O2W Co2 O3W 88.02(10) . . ?
O2W Co2 O3W 88.02(10) 2_776 2_776 ?
O2W Co2 O3W 91.98(10) . 2_776 ?
O2W Co2 O3W 91.98(10) 2_776 . ?
O2W Co2 O8 88.41(7) . 2_776 ?
O2W Co2 O8 88.41(7) 2_776 . ?
O2W Co2 O8 91.59(7) 2_776 2_776 ?
O2W Co2 O8 91.59(7) . . ?
O3W Co2 O3W 180.0 2_776 . ?
O3W Co2 O8 94.00(8) . 2_776 ?
O3W Co2 O8 86.00(8) . . ?
O3W Co2 O8 94.00(8) 2_776 . ?
O3W Co2 O8 86.00(8) 2_776 2_776 ?
O8 Co2 O8 180.00(4) 2_776 . ?
C1 O1 Co1 113.52(19) . . ?
Co1 O1W H1WA 109.0 . . ?
Co1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.4 . . ?
Mo2 O2 Co1 142.91(12) . . ?
Co2 O2W H2WA 109.8 . . ?
Co2 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.2 . . ?
C2 O3 Co1 114.56(19) . 2_567 ?
Co2 O3W H3WA 115.4 . . ?
Co2 O3W H3WB 121.4 . . ?
H3WA O3W H3WB 104.5 . . ?
Te1 O4 Mo2 103.55(8) . . ?
Te1 O4 Mo3 103.07(8) . 2_676 ?
Mo2 O4 Mo3 93.67(7) . 2_676 ?
Mo3 O5 Mo2 114.12(9) . 2_676 ?
Mo2 O6 Mo1 117.67(10) . . ?
Mo1 O7 Mo3 114.74(9) . . ?
Te1 O8 Mo1 98.79(8) . 2_676 ?
Te1 O8 Mo2 98.96(8) . 2_676 ?
Te1 O8 Co2 123.73(9) . . ?
Mo2 O8 Mo1 89.07(6) 2_676 2_676 ?
Mo2 O8 Co2 117.64(8) 2_676 . ?
Co2 O8 Mo1 121.39(8) . 2_676 ?
Te1 O13 Mo1 104.84(8) . . ?
Te1 O13 Mo3 101.64(8) . . ?
Mo1 O13 Mo3 92.17(7) . . ?
N3 N1 Co1 141.5(2) . . ?
N3 N1 C4 105.1(2) . . ?
C4 N1 Co1 113.33(19) . . ?
N6 N2 Co1 140.5(2) . 2_567 ?
C7 N2 Co1 113.6(2) . 2_567 ?
C7 N2 N6 105.5(3) . . ?
N1 N3 H3 124.0 . . ?
N1 N3 C6 111.9(3) . . ?
C6 N3 H3 124.0 . . ?
C1 N4 H4 118.5 . . ?
C1 N4 C8 123.0(3) . . ?
C8 N4 H4 118.5 . . ?
C2 N5 H5 118.8 . . ?
C2 N5 C3 122.4(3) . . ?
C3 N5 H5 118.8 . . ?
N2 N6 H6 124.2 . . ?
N2 N6 C10 111.6(3) . . ?
C10 N6 H6 124.2 . . ?
O1 C1 N4 122.9(3) . . ?
O1 C1 C4 119.0(3) . . ?
N4 C1 C4 118.1(3) . . ?
O3 C2 N5 122.5(3) . . ?
O3 C2 C7 119.1(3) . . ?
N5 C2 C7 118.4(3) . . ?
N5 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
N5 C3 C8 111.0(3) . . ?
H3A C3 H3B 108.0 . . ?
C8 C3 H3A 109.4 . . ?
C8 C3 H3B 109.4 . . ?
N1 C4 C1 114.4(3) . . ?
N1 C4 C5 110.9(3) . . ?
C5 C4 C1 134.6(3) . . ?
C4 C5 H5A 127.6 . . ?
C6 C5 C4 104.8(3) . . ?
C6 C5 H5A 127.6 . . ?
N3 C6 C5 107.2(3) . . ?
N3 C6 H6A 126.4 . . ?
C5 C6 H6A 126.4 . . ?
N2 C7 C2 114.3(3) . . ?
N2 C7 C9 110.4(3) . . ?
C9 C7 C2 135.2(3) . . ?
N4 C8 C3 112.6(3) . . ?
N4 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C3 C8 H8A 109.1 . . ?
C3 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C7 C9 H9 127.6 . . ?
C10 C9 C7 104.9(3) . . ?
C10 C9 H9 127.6 . . ?
N6 C10 C9 107.5(4) . . ?
N6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
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
Co1 O1 C1 N4 166.1(2) . . . . ?
Co1 O1 C1 C4 -15.5(3) . . . . ?
Co1 O3 C2 N5 -174.4(3) 2_567 . . . ?
Co1 O3 C2 C7 7.4(4) 2_567 . . . ?
Co1 N1 N3 C6 -176.7(3) . . . . ?
Co1 N1 C4 C1 0.0(3) . . . . ?
Co1 N1 C4 C5 177.6(2) . . . . ?
Co1 N2 N6 C10 -171.9(4) 2_567 . . . ?
Co1 N2 C7 C2 -7.7(4) 2_567 . . . ?
Co1 N2 C7 C9 174.9(3) 2_567 . . . ?
O1 C1 C4 N1 10.7(4) . . . . ?
O1 C1 C4 C5 -166.1(4) . . . . ?
O3 C2 C7 N2 0.3(5) . . . . ?
O3 C2 C7 C9 176.9(5) . . . . ?
O4 Mo2 O2 Co1 -151.92(18) . . . . ?
O5 Mo2 O2 Co1 -95.4(2) 2_676 . . . ?
O6 Mo2 O2 Co1 107.3(2) . . . . ?
O8 Mo2 O2 Co1 -177.08(19) 2_676 . . . ?
O10 Mo2 O2 Co1 4.6(2) . . . . ?
N1 N3 C6 C5 -0.3(4) . . . . ?
N1 C4 C5 C6 0.3(4) . . . . ?
N2 N6 C10 C9 -0.8(7) . . . . ?
N2 C7 C9 C10 -0.7(6) . . . . ?
N3 N1 C4 C1 -178.1(2) . . . . ?
N3 N1 C4 C5 -0.5(3) . . . . ?
N4 C1 C4 N1 -170.8(3) . . . . ?
N4 C1 C4 C5 12.3(5) . . . . ?
N5 C2 C7 N2 -178.1(3) . . . . ?
N5 C2 C7 C9 -1.5(7) . . . . ?
N5 C3 C8 N4 42.6(4) . . . . ?
N6 N2 C7 C2 177.7(3) . . . . ?
N6 N2 C7 C9 0.2(5) . . . . ?
C1 N4 C8 C3 57.9(4) . . . . ?
C1 C4 C5 C6 177.2(3) . . . . ?
C2 N5 C3 C8 -157.7(3) . . . . ?
C2 C7 C9 C10 -177.4(5) . . . . ?
C3 N5 C2 O3 -6.0(5) . . . . ?
C3 N5 C2 C7 172.3(3) . . . . ?
C4 N1 N3 C6 0.5(4) . . . . ?
C4 C5 C6 N3 0.0(4) . . . . ?
C7 N2 N6 C10 0.3(5) . . . . ?
C7 C9 C10 N6 0.9(7) . . . . ?
C8 N4 C1 O1 9.6(5) . . . . ?
C8 N4 C1 C4 -168.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2022019'
loop_
_audit_author_name
_audit_author_address
jingyuan 'Bohai University'
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H33 Al Mo6 N12 Ni2 O30'
_chemical_formula_sum            'C20 H33 Al Mo6 N12 Ni2 O30'
_chemical_formula_weight         1641.62
_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'
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      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                   5.9669(3)
_cell_length_b                   13.5608(6)
_cell_length_c                   13.7319(7)
_cell_angle_alpha                96.9060(10)
_cell_angle_beta                 96.9850(10)
_cell_angle_gamma                90.5760(10)
_cell_volume                     1094.54(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2396
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         1.505
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4335
_reflns_number_total             5397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.009
_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)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0681
_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) groups, All O(H,H) groups
2. Others
 Fixed Sof: H6(0.5)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O4(H4), O6(H6), O10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6B,H6C)
3.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), N5(H5), N6(H6A), C7(H7), C8(H8), C9(H9), C10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.83899(5) 0.50962(2) 1.20478(2) 0.01257(8) Uani 1 1 d . . . . .
Mo2 Mo 0.79754(5) 0.70204(2) 1.08789(2) 0.01305(8) Uani 1 1 d . . . . .
Mo3 Mo 0.45456(5) 0.69924(2) 0.88124(2) 0.01440(8) Uani 1 1 d . . . . .
Ni Ni 0.66904(8) 0.77784(3) 0.66512(4) 0.01604(12) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.500000 1.000000 0.0131(3) Uani 1 2 d S . P . .
O1 O 0.8016(4) 0.8304(2) 0.54203(19) 0.0219(6) Uani 1 1 d . . . . .
O1W O 0.9750(5) 0.7095(2) 0.6830(2) 0.0347(8) Uani 1 1 d . . . . .
H1WA H 0.988746 0.684297 0.737117 0.052 Uiso 1 1 d R U . . .
H1WB H 1.046946 0.678027 0.642157 0.052 Uiso 1 1 d R U . . .
O2 O 0.5262(5) 0.7046(2) 0.7633(2) 0.0263(7) Uani 1 1 d . . . . .
O3 O 0.5975(4) 1.12207(19) 0.3477(2) 0.0239(6) Uani 1 1 d . . . . .
O4 O 0.5157(4) 0.53127(17) 0.87055(18) 0.0124(5) Uani 1 1 d . . . . .
H4 H 0.631568 0.507969 0.846372 0.019 Uiso 1 1 d R U . . .
O5 O 0.1680(4) 0.63139(18) 0.84821(19) 0.0163(5) Uani 1 1 d . . . . .
O6 O 0.8041(4) 0.53926(18) 1.04865(19) 0.0155(5) Uani 1 1 d . . . . .
H6 H 0.895057 0.514646 1.009781 0.023 Uiso 0.5 1 d R U P . .
O7 O 0.7418(4) 0.64336(18) 1.2068(2) 0.0175(6) Uani 1 1 d . . . . .
O8 O 0.7533(4) 0.70935(18) 0.94907(19) 0.0169(6) Uani 1 1 d . . . . .
O9 O 1.1264(4) 0.52432(19) 1.2187(2) 0.0201(6) Uani 1 1 d . . . . .
O10 O 0.5580(4) 0.36135(17) 0.97317(18) 0.0129(5) Uani 1 1 d . . . . .
H10 H 0.671876 0.350617 0.942116 0.019 Uiso 1 1 d R U . . .
O11 O 1.0845(4) 0.71846(19) 1.1107(2) 0.0215(6) Uani 1 1 d . . . . .
O12 O 0.6893(4) 0.81356(19) 1.1317(2) 0.0229(6) Uani 1 1 d . . . . .
O13 O 0.7742(5) 0.4932(2) 1.3200(2) 0.0234(6) Uani 1 1 d . . . . .
O15 O 0.3534(5) 0.8134(2) 0.9160(2) 0.0280(7) Uani 1 1 d . . . . .
N1 N 0.5213(5) 0.6814(2) 0.5514(2) 0.0196(7) Uani 1 1 d . . . . .
N2 N 0.2167(5) 1.1088(2) 0.2271(2) 0.0184(7) Uani 1 1 d . . . . .
N3 N 0.0324(5) 1.0825(2) 0.1629(3) 0.0223(7) Uani 1 1 d . . . . .
H3 H -0.080614 1.120255 0.151898 0.027 Uiso 1 1 calc R U . . .
N4 N 0.8123(5) 0.7874(2) 0.3778(2) 0.0205(7) Uani 1 1 d . . . . .
H4A H 0.760132 0.748067 0.326020 0.025 Uiso 1 1 calc R U . . .
N5 N 0.3573(6) 0.6117(2) 0.5365(3) 0.0248(8) Uani 1 1 d . . . . .
H5 H 0.302976 0.585509 0.582967 0.030 Uiso 1 1 calc R U . . .
N6 N 0.6969(5) 0.9666(2) 0.2934(2) 0.0209(7) Uani 1 1 d . . . . .
H6A H 0.671414 0.916273 0.248712 0.025 Uiso 1 1 calc R U . . .
C1 C 0.7330(6) 0.7781(3) 0.4622(3) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.5590(6) 1.0425(3) 0.2904(3) 0.0199(8) Uani 1 1 d . . . . .
C3 C 0.5553(6) 0.7011(3) 0.4614(3) 0.0173(8) Uani 1 1 d . . . . .
C4 C 0.3501(6) 1.0305(3) 0.2215(3) 0.0181(8) Uani 1 1 d . . . . .
C5 C 0.8882(7) 0.9647(3) 0.3684(3) 0.0221(9) Uani 1 1 d . . . . .
H5A H 0.842088 0.986734 0.432700 0.026 Uiso 1 1 calc R U . . .
H5B H 1.004882 1.010549 0.356611 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9838(6) 0.8615(3) 0.3691(3) 0.0202(8) Uani 1 1 d . . . . .
H6B H 1.049929 0.843439 0.308473 0.024 Uiso 1 1 calc R U . . .
H6C H 1.102849 0.862070 0.423993 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2478(7) 0.9529(3) 0.1538(3) 0.0255(9) Uani 1 1 d . . . . .
H7 H 0.304370 0.890268 0.137201 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4120(7) 0.6450(3) 0.3879(3) 0.0265(10) Uani 1 1 d . . . . .
H8 H 0.402130 0.645911 0.319954 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0469(7) 0.9895(3) 0.1177(3) 0.0286(10) Uani 1 1 d . . . . .
H9 H -0.061047 0.956109 0.070274 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2875(7) 0.5873(3) 0.4391(3) 0.0298(10) Uani 1 1 d . . . . .
H10A H 0.175913 0.540330 0.411524 0.036 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
Mo1 O4 2.272(2) 2_667 ?
Mo1 O5 1.961(2) 2_667 ?
Mo1 O6 2.214(3) . ?
Mo1 O7 1.908(2) . ?
Mo1 O9 1.709(2) . ?
Mo1 O13 1.714(3) . ?
Mo2 O6 2.210(2) . ?
Mo2 O7 1.961(3) . ?
Mo2 O8 1.907(3) . ?
Mo2 O10 2.302(2) 2_667 ?
Mo2 O11 1.710(3) . ?
Mo2 O12 1.721(2) . ?
Mo3 O2 1.734(3) . ?
Mo3 O4 2.301(2) . ?
Mo3 O5 1.912(2) . ?
Mo3 O8 1.904(3) . ?
Mo3 O10 2.260(3) 2_667 ?
Mo3 O15 1.703(3) . ?
Ni O1 2.143(3) . ?
Ni O1W 2.057(3) . ?
Ni O2 2.029(3) . ?
Ni O3 2.106(3) 2_676 ?
Ni N1 2.019(3) . ?
Ni N2 2.051(3) 2_676 ?
Al1 O4 1.889(2) 2_667 ?
Al1 O4 1.889(2) . ?
Al1 O6 1.903(2) . ?
Al1 O6 1.903(2) 2_667 ?
Al1 O10 1.915(2) . ?
Al1 O10 1.915(2) 2_667 ?
O1 C1 1.253(4) . ?
O1W H1WA 0.8505 . ?
O1W H1WB 0.8282 . ?
O3 C2 1.258(4) . ?
O4 H4 0.8501 . ?
O6 H6 0.8499 . ?
O10 H10 0.8499 . ?
N1 N5 1.334(4) . ?
N1 C3 1.334(5) . ?
N2 N3 1.340(4) . ?
N2 C4 1.334(5) . ?
N3 H3 0.8600 . ?
N3 C9 1.346(5) . ?
N4 H4A 0.8600 . ?
N4 C1 1.323(5) . ?
N4 C6 1.452(5) . ?
N5 H5 0.8600 . ?
N5 C10 1.353(5) . ?
N6 H6A 0.8600 . ?
N6 C2 1.326(5) . ?
N6 C5 1.444(5) . ?
C1 C3 1.479(5) . ?
C2 C4 1.465(5) . ?
C3 C8 1.386(5) . ?
C4 C7 1.399(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.518(5) . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7 0.9300 . ?
C7 C9 1.363(6) . ?
C8 H8 0.9300 . ?
C8 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo1 O4 71.94(9) 2_667 2_667 ?
O5 Mo1 O6 85.91(10) 2_667 . ?
O6 Mo1 O4 69.37(9) . 2_667 ?
O7 Mo1 O4 84.83(10) . 2_667 ?
O7 Mo1 O5 153.94(11) . 2_667 ?
O7 Mo1 O6 74.72(10) . . ?
O9 Mo1 O4 158.83(11) . 2_667 ?
O9 Mo1 O5 95.90(11) . 2_667 ?
O9 Mo1 O6 93.03(11) . . ?
O9 Mo1 O7 102.27(12) . . ?
O9 Mo1 O13 104.93(13) . . ?
O13 Mo1 O4 93.91(11) . 2_667 ?
O13 Mo1 O5 96.82(12) . 2_667 ?
O13 Mo1 O6 161.41(11) . . ?
O13 Mo1 O7 96.37(12) . . ?
O6 Mo2 O10 69.20(9) . 2_667 ?
O7 Mo2 O6 73.80(10) . . ?
O7 Mo2 O10 83.94(10) . 2_667 ?
O8 Mo2 O6 86.13(10) . . ?
O8 Mo2 O7 152.93(11) . . ?
O8 Mo2 O10 71.85(10) . 2_667 ?
O11 Mo2 O6 95.28(11) . . ?
O11 Mo2 O7 99.62(12) . . ?
O11 Mo2 O8 100.16(12) . . ?
O11 Mo2 O10 162.60(10) . 2_667 ?
O11 Mo2 O12 105.34(13) . . ?
O12 Mo2 O6 156.57(11) . . ?
O12 Mo2 O7 91.60(12) . . ?
O12 Mo2 O8 100.75(12) . . ?
O12 Mo2 O10 91.50(11) . 2_667 ?
O2 Mo3 O4 91.80(11) . . ?
O2 Mo3 O5 99.50(12) . . ?
O2 Mo3 O8 97.25(12) . . ?
O2 Mo3 O10 157.55(11) . 2_667 ?
O5 Mo3 O4 72.11(9) . . ?
O5 Mo3 O10 82.68(10) . 2_667 ?
O8 Mo3 O4 83.58(9) . . ?
O8 Mo3 O5 150.73(11) . . ?
O8 Mo3 O10 72.90(10) . 2_667 ?
O10 Mo3 O4 67.44(8) 2_667 . ?
O15 Mo3 O2 105.15(14) . . ?
O15 Mo3 O4 161.25(12) . . ?
O15 Mo3 O5 96.78(12) . . ?
O15 Mo3 O8 101.78(12) . . ?
O15 Mo3 O10 96.70(12) . 2_667 ?
O1W Ni O1 83.41(12) . . ?
O1W Ni O3 166.76(12) . 2_676 ?
O2 Ni O1 169.07(10) . . ?
O2 Ni O1W 95.35(12) . . ?
O2 Ni O3 93.11(11) . 2_676 ?
O2 Ni N2 91.68(12) . 2_676 ?
O3 Ni O1 90.17(11) 2_676 . ?
N1 Ni O1 78.49(11) . . ?
N1 Ni O1W 97.30(13) . . ?
N1 Ni O2 90.93(12) . . ?
N1 Ni O3 92.72(12) . 2_676 ?
N1 Ni N2 171.11(13) . 2_676 ?
N2 Ni O1 99.18(11) 2_676 . ?
N2 Ni O1W 90.91(12) 2_676 . ?
N2 Ni O3 78.66(11) 2_676 2_676 ?
O4 Al1 O4 180.0 2_667 . ?
O4 Al1 O6 84.65(10) 2_667 . ?
O4 Al1 O6 84.65(10) . 2_667 ?
O4 Al1 O6 95.35(10) 2_667 2_667 ?
O4 Al1 O6 95.35(10) . . ?
O4 Al1 O10 96.56(10) 2_667 2_667 ?
O4 Al1 O10 83.44(10) 2_667 . ?
O4 Al1 O10 83.44(10) . 2_667 ?
O4 Al1 O10 96.56(10) . . ?
O6 Al1 O6 180.0 . 2_667 ?
O6 Al1 O10 95.66(10) . . ?
O6 Al1 O10 84.34(10) . 2_667 ?
O6 Al1 O10 95.66(10) 2_667 2_667 ?
O6 Al1 O10 84.34(10) 2_667 . ?
O10 Al1 O10 180.00(13) 2_667 . ?
C1 O1 Ni 111.9(2) . . ?
Ni O1W H1WA 109.4 . . ?
Ni O1W H1WB 130.9 . . ?
H1WA O1W H1WB 110.9 . . ?
Mo3 O2 Ni 150.41(16) . . ?
C2 O3 Ni 112.8(2) . 2_676 ?
Mo1 O4 Mo3 93.41(8) 2_667 . ?
Mo1 O4 H4 121.4 2_667 . ?
Mo3 O4 H4 119.7 . . ?
Al1 O4 Mo1 102.14(10) . 2_667 ?
Al1 O4 Mo3 104.24(10) . . ?
Al1 O4 H4 112.8 . . ?
Mo3 O5 Mo1 118.50(12) . 2_667 ?
Mo1 O6 H6 120.7 . . ?
Mo2 O6 Mo1 93.41(9) . . ?
Mo2 O6 H6 119.8 . . ?
Al1 O6 Mo1 103.84(11) . . ?
Al1 O6 Mo2 105.12(11) . . ?
Al1 O6 H6 111.3 . . ?
Mo1 O7 Mo2 112.66(12) . . ?
Mo3 O8 Mo2 119.20(12) . . ?
Mo2 O10 H10 122.7 2_667 . ?
Mo3 O10 Mo2 92.18(9) 2_667 2_667 ?
Mo3 O10 H10 119.8 2_667 . ?
Al1 O10 Mo2 101.34(10) . 2_667 ?
Al1 O10 Mo3 104.88(10) . 2_667 ?
Al1 O10 H10 112.6 . . ?
N5 N1 Ni 137.3(3) . . ?
N5 N1 C3 105.3(3) . . ?
C3 N1 Ni 115.7(2) . . ?
N3 N2 Ni 139.4(2) . 2_676 ?
C4 N2 Ni 114.7(3) . 2_676 ?
C4 N2 N3 105.6(3) . . ?
N2 N3 H3 124.4 . . ?
N2 N3 C9 111.3(3) . . ?
C9 N3 H3 124.4 . . ?
C1 N4 H4A 118.6 . . ?
C1 N4 C6 122.7(3) . . ?
C6 N4 H4A 118.6 . . ?
N1 N5 H5 124.3 . . ?
N1 N5 C10 111.3(3) . . ?
C10 N5 H5 124.3 . . ?
C2 N6 H6A 118.6 . . ?
C2 N6 C5 122.9(3) . . ?
C5 N6 H6A 118.6 . . ?
O1 C1 N4 123.4(3) . . ?
O1 C1 C3 118.9(3) . . ?
N4 C1 C3 117.7(3) . . ?
O3 C2 N6 122.0(4) . . ?
O3 C2 C4 119.5(3) . . ?
N6 C2 C4 118.4(3) . . ?
N1 C3 C1 113.6(3) . . ?
N1 C3 C8 111.9(3) . . ?
C8 C3 C1 134.5(4) . . ?
N2 C4 C2 114.2(3) . . ?
N2 C4 C7 110.7(4) . . ?
C7 C4 C2 134.9(4) . . ?
N6 C5 H5A 109.3 . . ?
N6 C5 H5B 109.3 . . ?
N6 C5 C6 111.8(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N4 C6 C5 112.1(3) . . ?
N4 C6 H6B 109.2 . . ?
N4 C6 H6C 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C5 C6 H6C 109.2 . . ?
H6B C6 H6C 107.9 . . ?
C4 C7 H7 127.7 . . ?
C9 C7 C4 104.6(4) . . ?
C9 C7 H7 127.7 . . ?
C3 C8 H8 128.0 . . ?
C10 C8 C3 104.0(4) . . ?
C10 C8 H8 128.0 . . ?
N3 C9 C7 107.8(4) . . ?
N3 C9 H9 126.1 . . ?
C7 C9 H9 126.1 . . ?
N5 C10 C8 107.5(4) . . ?
N5 C10 H10A 126.2 . . ?
C8 C10 H10A 126.2 . . ?

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
Ni O1 C1 N4 -171.2(3) . . . . ?
Ni O1 C1 C3 8.3(4) . . . . ?
Ni O3 C2 N6 -173.9(3) 2_676 . . . ?
Ni O3 C2 C4 2.8(4) 2_676 . . . ?
Ni N1 N5 C10 163.7(3) . . . . ?
Ni N1 C3 C1 11.9(4) . . . . ?
Ni N1 C3 C8 -167.3(3) . . . . ?
Ni N2 N3 C9 -171.8(3) 2_676 . . . ?
Ni N2 C4 C2 -3.0(4) 2_676 . . . ?
Ni N2 C4 C7 173.5(3) 2_676 . . . ?
O1 C1 C3 N1 -13.8(5) . . . . ?
O1 C1 C3 C8 165.1(4) . . . . ?
O3 C2 C4 N2 0.1(5) . . . . ?
O3 C2 C4 C7 -175.3(4) . . . . ?
O4 Mo3 O2 Ni -145.0(3) . . . . ?
O5 Mo3 O2 Ni 142.9(3) . . . . ?
O6 Al1 O4 Mo1 0.25(10) 2_667 . . 2_667 ?
O6 Al1 O4 Mo1 -179.75(10) . . . 2_667 ?
O6 Al1 O4 Mo3 96.99(11) 2_667 . . . ?
O6 Al1 O4 Mo3 -83.01(11) . . . . ?
O8 Mo3 O2 Ni -61.2(3) . . . . ?
O10 Mo3 O2 Ni -123.3(3) 2_667 . . . ?
O10 Al1 O4 Mo1 -96.09(10) 2_667 . . 2_667 ?
O10 Al1 O4 Mo1 83.91(10) . . . 2_667 ?
O10 Al1 O4 Mo3 -179.35(10) . . . . ?
O10 Al1 O4 Mo3 0.65(10) 2_667 . . . ?
O15 Mo3 O2 Ni 43.1(4) . . . . ?
N1 N5 C10 C8 -0.4(5) . . . . ?
N1 C3 C8 C10 -0.8(5) . . . . ?
N2 N3 C9 C7 0.3(5) . . . . ?
N2 C4 C7 C9 1.0(5) . . . . ?
N3 N2 C4 C2 -177.3(3) . . . . ?
N3 N2 C4 C7 -0.8(4) . . . . ?
N4 C1 C3 N1 165.8(3) . . . . ?
N4 C1 C3 C8 -15.3(7) . . . . ?
N5 N1 C3 C1 179.8(3) . . . . ?
N5 N1 C3 C8 0.6(4) . . . . ?
N6 C2 C4 N2 176.8(3) . . . . ?
N6 C2 C4 C7 1.5(7) . . . . ?
N6 C5 C6 N4 -53.9(4) . . . . ?
C1 N4 C6 C5 -76.0(5) . . . . ?
C1 C3 C8 C10 -179.8(4) . . . . ?
C2 N6 C5 C6 166.8(4) . . . . ?
C2 C4 C7 C9 176.5(4) . . . . ?
C3 N1 N5 C10 -0.1(4) . . . . ?
C3 C8 C10 N5 0.7(5) . . . . ?
C4 N2 N3 C9 0.3(4) . . . . ?
C4 C7 C9 N3 -0.7(5) . . . . ?
C5 N6 C2 O3 6.6(6) . . . . ?
C5 N6 C2 C4 -170.1(4) . . . . ?
C6 N4 C1 O1 -1.6(6) . . . . ?
C6 N4 C1 C3 178.9(3) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2022021'
loop_
_audit_author_name
_audit_author_address
jingyuan
;Bohai University
China
;
_audit_update_record             
;
2020-08-07 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Mo6 N12 Ni3 O34 Te'
_chemical_formula_sum            'C20 H36 Mo6 N12 Ni3 O34 Te'
_chemical_formula_weight         1867.98
_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                   7.5676(7)
_cell_length_b                   12.1161(11)
_cell_length_c                   13.6402(12)
_cell_angle_alpha                84.2250(10)
_cell_angle_beta                 86.487(2)
_cell_angle_gamma                83.139(2)
_cell_volume                     1233.87(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.279
_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    2.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9012
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         1.700
_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 0.994
_diffrn_measured_fraction_theta_max 0.987
_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                5072
_reflns_number_total             6055
_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         1.564
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      0.822
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1097
_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
 Ni2-H2WA \\sim Ni2-H2WB
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), N5(H5), N6(H6), C4(H4A), C5(H5A), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 0.000000 0.500000 0.01202(9) Uani 1 2 d S . P . .
Mo1 Mo 0.64901(4) 0.14528(2) 0.30539(2) 0.01536(9) Uani 1 1 d . . . . .
Mo2 Mo 0.56570(4) -0.10987(3) 0.28789(2) 0.01656(9) Uani 1 1 d . . . . .
Mo3 Mo 0.40949(4) -0.25718(2) 0.48085(2) 0.01645(9) Uani 1 1 d . . . . .
Ni1 Ni 1.01100(6) 0.27551(4) 0.18355(3) 0.01757(12) Uani 1 1 d . . . . .
Ni2 Ni 1.000000 0.000000 0.500000 0.02133(16) Uani 1 2 d DS . P . .
O10 O 0.6132(3) -0.1374(2) 0.45436(18) 0.0152(5) Uani 1 1 d . . . . .
O6 O 0.5227(3) 0.2540(2) 0.38430(18) 0.0188(5) Uani 1 1 d . . . . .
O12 O 0.3649(3) -0.1803(2) 0.35174(19) 0.0190(5) Uani 1 1 d . . . . .
O5 O 0.4412(3) 0.0398(2) 0.36504(18) 0.0159(5) Uani 1 1 d . . . . .
O4 O 0.7104(3) 0.0773(2) 0.46813(18) 0.0159(5) Uani 1 1 d . . . . .
O2 O 0.8505(3) 0.1981(2) 0.2873(2) 0.0207(5) Uani 1 1 d . . . . .
O7 O 0.7448(3) -0.0067(2) 0.28159(19) 0.0195(5) Uani 1 1 d . . . . .
O3W O 1.0813(4) 0.1507(2) 0.4573(2) 0.0271(6) Uani 1 1 d . . . . .
H3WA H 1.161267 0.169347 0.497498 0.041 Uiso 1 1 d R U . . .
H3WB H 0.991696 0.205798 0.463490 0.041 Uiso 1 1 d R U . . .
O9 O 0.2033(4) -0.3030(2) 0.5044(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.8038(4) 0.4046(2) 0.16646(19) 0.0249(6) Uani 1 1 d . . . . .
O2W O 0.9413(4) 0.0377(3) 0.6410(2) 0.0284(6) Uani 1 1 d G . . . .
H2WA H 1.029278 0.048883 0.673002 0.043 Uiso 1 1 d DG U . . .
H2WB H 0.864342 0.093454 0.649545 0.043 Uiso 1 1 d DG U . . .
O3 O 0.8138(4) 0.6651(2) -0.07480(19) 0.0260(6) Uani 1 1 d . . . . .
O13 O 0.7130(4) -0.2261(2) 0.2693(2) 0.0265(6) Uani 1 1 d . . . . .
O14 O 0.5445(4) 0.1812(2) 0.19728(19) 0.0232(6) Uani 1 1 d . . . . .
O1W O 1.1876(4) 0.1393(2) 0.2149(2) 0.0297(6) Uani 1 1 d . . . . .
H1WA H 1.298886 0.156183 0.210117 0.045 Uiso 1 1 d R U . . .
H1WB H 1.176217 0.112063 0.277558 0.045 Uiso 1 1 d R U . . .
O16 O 0.5511(4) -0.3695(2) 0.4495(2) 0.0276(6) Uani 1 1 d . . . . .
O17 O 0.4745(4) -0.0677(3) 0.1781(2) 0.0301(7) Uani 1 1 d . . . . .
N1 N 1.0747(4) 0.3784(3) 0.2841(2) 0.0204(6) Uani 1 1 d . . . . .
N4 N 1.2052(5) 0.3911(3) 0.3422(2) 0.0257(7) Uani 1 1 d . . . . .
H4 H 1.300977 0.345627 0.348935 0.031 Uiso 1 1 calc R U . . .
N3 N 0.6568(5) 0.5427(3) 0.2489(2) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.651024 0.576871 0.301485 0.032 Uiso 1 1 calc R U . . .
N2 N 1.0651(4) 0.7943(3) -0.0626(2) 0.0254(7) Uani 1 1 d . . . . .
N5 N 0.6998(5) 0.6889(3) 0.0794(2) 0.0284(8) Uani 1 1 d . . . . .
H5 H 0.699769 0.725049 0.130539 0.034 Uiso 1 1 calc R U . . .
N6 N 1.1837(5) 0.8576(4) -0.0376(3) 0.0391(10) Uani 1 1 d . . . . .
H6 H 1.269071 0.879598 -0.076446 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7976(5) 0.4700(3) 0.2325(3) 0.0217(7) Uani 1 1 d . . . . .
C2 C 0.9517(5) 0.4659(3) 0.2941(3) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.8180(5) 0.7080(3) 0.0048(3) 0.0232(8) Uani 1 1 d . . . . .
C4 C 1.1665(6) 0.4853(4) 0.3892(3) 0.0317(9) Uani 1 1 d . . . . .
H4A H 1.237835 0.511260 0.433022 0.038 Uiso 1 1 calc R U . . .
C5 C 1.0054(6) 0.5346(4) 0.3607(3) 0.0339(10) Uani 1 1 d . . . . .
H5A H 0.943623 0.600133 0.381043 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5701(6) 0.6086(4) 0.0773(3) 0.0296(9) Uani 1 1 d . . . . .
H6A H 0.623528 0.545554 0.043003 0.036 Uiso 1 1 calc R U . . .
H6B H 0.467658 0.643652 0.041931 0.036 Uiso 1 1 calc R U . . .
C7 C 0.9566(6) 0.7798(4) 0.0169(3) 0.0284(9) Uani 1 1 d . . . . .
C8 C 0.5104(5) 0.5679(4) 0.1822(3) 0.0276(8) Uani 1 1 d . . . . .
H8A H 0.423895 0.624695 0.208147 0.033 Uiso 1 1 calc R U . . .
H8B H 0.451774 0.501253 0.180319 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0075(7) 0.8353(5) 0.0937(4) 0.0537(16) Uani 1 1 d . . . . .
H9 H 0.953194 0.838569 0.156575 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1533(8) 0.8832(6) 0.0567(4) 0.0597(18) Uani 1 1 d . . . . .
H10 H 1.220101 0.925825 0.089974 0.072 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 O10 1.922(2) 2_656 ?
Te1 O10 1.922(2) . ?
Te1 O5 1.921(2) 2_656 ?
Te1 O5 1.921(2) . ?
Te1 O4 1.947(2) . ?
Te1 O4 1.947(2) 2_656 ?
Mo1 O6 1.915(2) . ?
Mo1 O5 2.210(2) . ?
Mo1 O4 2.343(3) . ?
Mo1 O2 1.718(3) . ?
Mo1 O7 1.948(3) . ?
Mo1 O14 1.709(3) . ?
Mo2 O10 2.305(2) . ?
Mo2 O12 1.948(3) . ?
Mo2 O5 2.267(2) . ?
Mo2 O7 1.943(3) . ?
Mo2 O13 1.718(3) . ?
Mo2 O17 1.694(3) . ?
Mo3 O10 2.230(2) . ?
Mo3 O6 1.945(3) 2_656 ?
Mo3 O12 1.937(3) . ?
Mo3 O4 2.411(3) 2_656 ?
Mo3 O9 1.719(3) . ?
Mo3 O16 1.702(3) . ?
Ni1 O2 2.038(3) . ?
Ni1 O1 2.085(3) . ?
Ni1 O3 2.061(3) 2_765 ?
Ni1 O1W 2.023(3) . ?
Ni1 N1 2.058(3) . ?
Ni1 N2 2.070(3) 2_765 ?
Ni2 O4 2.327(3) . ?
Ni2 O4 2.327(3) 2_756 ?
Ni2 O3W 2.015(3) . ?
Ni2 O3W 2.015(3) 2_756 ?
Ni2 O2W 2.032(3) 2_756 ?
Ni2 O2W 2.032(3) . ?
O3W H3WA 0.9034 . ?
O3W H3WB 0.8995 . ?
O1 C1 1.253(4) . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8499 . ?
O3 C3 1.253(5) . ?
O1W H1WA 0.8867 . ?
O1W H1WB 0.8880 . ?
N1 N4 1.336(4) . ?
N1 C2 1.336(5) . ?
N4 H4 0.8600 . ?
N4 C4 1.358(5) . ?
N3 H3 0.8600 . ?
N3 C1 1.322(5) . ?
N3 C8 1.461(5) . ?
N2 N6 1.329(5) . ?
N2 C7 1.329(5) . ?
N5 H5 0.8600 . ?
N5 C3 1.334(5) . ?
N5 C6 1.466(5) . ?
N6 H6 0.8600 . ?
N6 C10 1.353(6) . ?
C1 C2 1.472(5) . ?
C2 C5 1.401(5) . ?
C3 C7 1.467(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.353(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C8 1.525(5) . ?
C7 C9 1.397(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.355(7) . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Te1 O10 180.0 . 2_656 ?
O10 Te1 O4 86.69(11) 2_656 . ?
O10 Te1 O4 86.69(11) . 2_656 ?
O10 Te1 O4 93.31(11) . . ?
O10 Te1 O4 93.31(11) 2_656 2_656 ?
O5 Te1 O10 85.36(11) 2_656 2_656 ?
O5 Te1 O10 94.64(11) . 2_656 ?
O5 Te1 O10 94.64(11) 2_656 . ?
O5 Te1 O10 85.36(11) . . ?
O5 Te1 O5 180.0 . 2_656 ?
O5 Te1 O4 93.42(11) 2_656 . ?
O5 Te1 O4 86.58(11) . . ?
O5 Te1 O4 93.42(11) . 2_656 ?
O5 Te1 O4 86.58(11) 2_656 2_656 ?
O4 Te1 O4 180.0 . 2_656 ?
O6 Mo1 O5 84.40(10) . . ?
O6 Mo1 O4 75.36(10) . . ?
O6 Mo1 O7 152.87(11) . . ?
O5 Mo1 O4 71.20(9) . . ?
O2 Mo1 O6 99.84(12) . . ?
O2 Mo1 O5 160.84(11) . . ?
O2 Mo1 O4 91.65(11) . . ?
O2 Mo1 O7 94.96(12) . . ?
O7 Mo1 O5 74.60(10) . . ?
O7 Mo1 O4 81.64(10) . . ?
O14 Mo1 O6 99.60(12) . . ?
O14 Mo1 O5 92.22(11) . . ?
O14 Mo1 O4 162.92(11) . . ?
O14 Mo1 O2 105.34(13) . . ?
O14 Mo1 O7 98.22(12) . . ?
O12 Mo2 O10 72.85(10) . . ?
O12 Mo2 O5 83.66(10) . . ?
O5 Mo2 O10 69.47(9) . . ?
O7 Mo2 O10 85.52(10) . . ?
O7 Mo2 O12 152.89(11) . . ?
O7 Mo2 O5 73.36(10) . . ?
O13 Mo2 O10 89.61(12) . . ?
O13 Mo2 O12 100.12(12) . . ?
O13 Mo2 O5 156.79(12) . . ?
O13 Mo2 O7 95.79(12) . . ?
O17 Mo2 O10 162.86(12) . . ?
O17 Mo2 O12 97.63(13) . . ?
O17 Mo2 O5 95.73(13) . . ?
O17 Mo2 O7 98.78(13) . . ?
O17 Mo2 O13 106.33(15) . . ?
O10 Mo3 O4 69.70(9) . 2_656 ?
O6 Mo3 O10 80.60(10) 2_656 . ?
O6 Mo3 O4 73.22(10) 2_656 2_656 ?
O12 Mo3 O10 74.81(10) . . ?
O12 Mo3 O6 149.60(10) . 2_656 ?
O12 Mo3 O4 81.58(10) . 2_656 ?
O9 Mo3 O10 158.51(12) . . ?
O9 Mo3 O6 99.28(13) . 2_656 ?
O9 Mo3 O12 97.22(13) . . ?
O9 Mo3 O4 89.58(11) . 2_656 ?
O16 Mo3 O10 94.70(12) . . ?
O16 Mo3 O6 98.95(13) . 2_656 ?
O16 Mo3 O12 100.60(13) . . ?
O16 Mo3 O4 163.27(12) . 2_656 ?
O16 Mo3 O9 106.47(14) . . ?
O2 Ni1 O1 87.55(11) . . ?
O2 Ni1 O3 173.13(11) . 2_765 ?
O2 Ni1 N1 90.84(12) . . ?
O2 Ni1 N2 97.45(12) . 2_765 ?
O3 Ni1 O1 98.30(12) 2_765 . ?
O3 Ni1 N2 78.96(12) 2_765 2_765 ?
O1W Ni1 O2 84.05(11) . . ?
O1W Ni1 O1 171.60(11) . . ?
O1W Ni1 O3 90.07(12) . 2_765 ?
O1W Ni1 N1 100.70(13) . . ?
O1W Ni1 N2 90.18(13) . 2_765 ?
N1 Ni1 O1 79.52(12) . . ?
N1 Ni1 O3 93.76(11) . 2_765 ?
N1 Ni1 N2 166.98(14) . 2_765 ?
N2 Ni1 O1 90.78(12) 2_765 . ?
O4 Ni2 O4 180.00(5) 2_756 . ?
O3W Ni2 O4 91.62(10) 2_756 . ?
O3W Ni2 O4 91.62(10) . 2_756 ?
O3W Ni2 O4 88.38(10) 2_756 2_756 ?
O3W Ni2 O4 88.38(10) . . ?
O3W Ni2 O3W 180.0 . 2_756 ?
O3W Ni2 O2W 92.90(12) . . ?
O3W Ni2 O2W 92.90(12) 2_756 2_756 ?
O3W Ni2 O2W 87.10(12) . 2_756 ?
O3W Ni2 O2W 87.10(12) 2_756 . ?
O2W Ni2 O4 93.78(10) 2_756 . ?
O2W Ni2 O4 86.22(10) 2_756 2_756 ?
O2W Ni2 O4 86.22(10) . . ?
O2W Ni2 O4 93.78(10) . 2_756 ?
O2W Ni2 O2W 180.0 2_756 . ?
Te1 O10 Mo2 101.85(11) . . ?
Te1 O10 Mo3 105.39(11) . . ?
Mo3 O10 Mo2 92.23(9) . . ?
Mo1 O6 Mo3 118.73(13) . 2_656 ?
Mo3 O12 Mo2 114.63(13) . . ?
Te1 O5 Mo1 103.70(11) . . ?
Te1 O5 Mo2 103.30(11) . . ?
Mo1 O5 Mo2 93.57(9) . . ?
Te1 O4 Mo1 98.22(10) . . ?
Te1 O4 Mo3 98.22(10) . 2_656 ?
Te1 O4 Ni2 124.34(12) . . ?
Mo1 O4 Mo3 88.63(9) . 2_656 ?
Ni2 O4 Mo1 117.91(10) . . ?
Ni2 O4 Mo3 121.80(10) . 2_656 ?
Mo1 O2 Ni1 143.10(16) . . ?
Mo2 O7 Mo1 113.95(13) . . ?
Ni2 O3W H3WA 112.7 . . ?
Ni2 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 101.6 . . ?
C1 O1 Ni1 112.1(2) . . ?
Ni2 O2W H2WA 115.7 . . ?
Ni2 O2W H2WB 117.2 . . ?
H2WA O2W H2WB 104.5 . . ?
C3 O3 Ni1 113.3(2) . 2_765 ?
Ni1 O1W H1WA 111.7 . . ?
Ni1 O1W H1WB 111.9 . . ?
H1WA O1W H1WB 102.2 . . ?
N4 N1 Ni1 141.0(3) . . ?
N4 N1 C2 106.0(3) . . ?
C2 N1 Ni1 113.0(3) . . ?
N1 N4 H4 124.5 . . ?
N1 N4 C4 111.0(3) . . ?
C4 N4 H4 124.5 . . ?
C1 N3 H3 118.4 . . ?
C1 N3 C8 123.3(3) . . ?
C8 N3 H3 118.4 . . ?
N6 N2 Ni1 140.8(3) . 2_765 ?
N6 N2 C7 105.6(3) . . ?
C7 N2 Ni1 113.4(3) . 2_765 ?
C3 N5 H5 118.8 . . ?
C3 N5 C6 122.4(3) . . ?
C6 N5 H5 118.8 . . ?
N2 N6 H6 124.3 . . ?
N2 N6 C10 111.5(4) . . ?
C10 N6 H6 124.3 . . ?
O1 C1 N3 122.2(4) . . ?
O1 C1 C2 119.1(3) . . ?
N3 C1 C2 118.7(3) . . ?
N1 C2 C1 114.6(3) . . ?
N1 C2 C5 110.2(4) . . ?
C5 C2 C1 135.1(4) . . ?
O3 C3 N5 121.4(4) . . ?
O3 C3 C7 119.5(3) . . ?
N5 C3 C7 119.1(3) . . ?
N4 C4 H4A 126.2 . . ?
C5 C4 N4 107.6(4) . . ?
C5 C4 H4A 126.2 . . ?
C2 C5 H5A 127.4 . . ?
C4 C5 C2 105.3(4) . . ?
C4 C5 H5A 127.4 . . ?
N5 C6 H6A 109.6 . . ?
N5 C6 H6B 109.6 . . ?
N5 C6 C8 110.1(3) . . ?
H6A C6 H6B 108.1 . . ?
C8 C6 H6A 109.6 . . ?
C8 C6 H6B 109.6 . . ?
N2 C7 C3 113.9(3) . . ?
N2 C7 C9 110.7(4) . . ?
C9 C7 C3 135.4(4) . . ?
N3 C8 C6 113.4(3) . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
C6 C8 H8A 108.9 . . ?
C6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C7 C9 H9 127.5 . . ?
C10 C9 C7 104.9(4) . . ?
C10 C9 H9 127.5 . . ?
N6 C10 C9 107.3(4) . . ?
N6 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 N3 -165.1(3) . . . . ?
Ni1 O1 C1 C2 14.8(4) . . . . ?
Ni1 O3 C3 N5 172.3(3) 2_765 . . . ?
Ni1 O3 C3 C7 -8.4(5) 2_765 . . . ?
Ni1 N1 N4 C4 176.4(3) . . . . ?
Ni1 N1 C2 C1 0.4(4) . . . . ?
Ni1 N1 C2 C5 -178.0(3) . . . . ?
Ni1 N2 N6 C10 174.5(4) 2_765 . . . ?
Ni1 N2 C7 C3 5.9(5) 2_765 . . . ?
Ni1 N2 C7 C9 -175.8(4) 2_765 . . . ?
O6 Mo1 O2 Ni1 -109.1(3) . . . . ?
O5 Mo1 O2 Ni1 149.5(2) . . . . ?
O4 Mo1 O2 Ni1 175.5(2) . . . . ?
O7 Mo1 O2 Ni1 93.7(3) . . . . ?
O1 C1 C2 N1 -10.7(5) . . . . ?
O1 C1 C2 C5 167.2(4) . . . . ?
O3 C3 C7 N2 1.7(6) . . . . ?
O3 C3 C7 C9 -176.0(6) . . . . ?
O14 Mo1 O2 Ni1 -6.2(3) . . . . ?
N1 N4 C4 C5 0.3(5) . . . . ?
N1 C2 C5 C4 0.7(5) . . . . ?
N4 N1 C2 C1 177.8(3) . . . . ?
N4 N1 C2 C5 -0.5(4) . . . . ?
N4 C4 C5 C2 -0.6(5) . . . . ?
N3 C1 C2 N1 169.2(3) . . . . ?
N3 C1 C2 C5 -12.9(7) . . . . ?
N2 N6 C10 C9 -0.7(8) . . . . ?
N2 C7 C9 C10 -0.5(7) . . . . ?
N5 C3 C7 N2 -179.0(4) . . . . ?
N5 C3 C7 C9 3.3(8) . . . . ?
N5 C6 C8 N3 -43.1(5) . . . . ?
N6 N2 C7 C3 -178.1(4) . . . . ?
N6 N2 C7 C9 0.1(6) . . . . ?
C1 N3 C8 C6 -57.1(5) . . . . ?
C1 C2 C5 C4 -177.2(4) . . . . ?
C2 N1 N4 C4 0.2(4) . . . . ?
C3 N5 C6 C8 156.0(4) . . . . ?
C3 C7 C9 C10 177.2(6) . . . . ?
C6 N5 C3 O3 6.3(6) . . . . ?
C6 N5 C3 C7 -173.0(4) . . . . ?
C7 N2 N6 C10 0.3(6) . . . . ?
C7 C9 C10 N6 0.7(7) . . . . ?
C8 N3 C1 O1 -11.2(6) . . . . ?
C8 N3 C1 C2 168.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


