# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 2117412'
loop_
_audit_author_name
_audit_author_address
zhangyue
;Bohai university
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H45 Al Co2 Mo6 N8 O28, 4(H2 O)'
_chemical_formula_sum            'C50 H53 Al Co2 Mo6 N8 O32'
_chemical_formula_weight         1998.48
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.8930(5)
_cell_length_b                   11.8860(10)
_cell_length_c                   19.7450(16)
_cell_angle_alpha                106.693(2)
_cell_angle_beta                 90.862(2)
_cell_angle_gamma                99.792(2)
_cell_volume                     1523.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1186
_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    1.841
_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    2.178
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_min         1.819
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                4156
_reflns_number_total             6438
_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         0.686
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+1.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1486
_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
 H2WA-H1WB
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H9(0.5)
5.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C4(H4A), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25)
;
_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 -0.22027(10) 0.66704(6) 0.12682(4) 0.01910(18) Uani 1 1 d . . . . .
Mo2 Mo -0.25274(10) 0.69086(6) -0.03256(4) 0.02022(19) Uani 1 1 d . . . . .
Mo3 Mo 0.01782(9) 0.46940(6) 0.15926(4) 0.01963(18) Uani 1 1 d . . . . .
Co1 Co 0.51506(18) 0.45512(11) 0.20914(7) 0.0354(3) Uani 1 1 d . . . . .
Al1 Al 0.000000 0.500000 0.000000 0.0170(7) Uani 1 2 d S . P . .
O9 O -0.0260(8) 0.6623(4) 0.0386(3) 0.0206(12) Uani 1 1 d . . . . .
O11 O -0.0018(7) 0.6324(5) 0.1726(3) 0.0224(13) Uani 1 1 d . . . . .
O15 O -0.0436(7) 0.6833(4) -0.0962(3) 0.0210(12) Uani 1 1 d . . . . .
O6 O -0.3893(7) 0.6456(5) 0.0436(3) 0.0241(13) Uani 1 1 d . . . . .
O5 O -0.2004(7) 0.4950(5) -0.0682(3) 0.0192(12) Uani 1 1 d . . . . .
O10 O -0.1788(8) 0.4728(5) 0.0678(3) 0.0212(13) Uani 1 1 d . . . . .
O7 O -0.2211(9) 0.8405(5) -0.0015(3) 0.0334(15) Uani 1 1 d . . . . .
O3 O -0.4025(8) 0.6115(5) 0.1744(3) 0.0300(14) Uani 1 1 d . . . . .
O1 O 0.2247(8) 0.4945(5) 0.2149(3) 0.0267(13) Uani 1 1 d . . . . .
O2 O -0.4533(8) 0.6437(5) -0.0956(3) 0.0332(15) Uani 1 1 d . . . . .
O4 O -0.1838(8) 0.4268(5) 0.2021(3) 0.0282(14) Uani 1 1 d . . . . .
O12 O -0.1768(8) 0.8170(5) 0.1607(3) 0.0321(15) Uani 1 1 d . . . . .
O13 O 0.1445(9) -0.2586(6) 0.6772(4) 0.0443(18) Uani 1 1 d . . . . .
N1 N 0.5749(10) 0.5488(7) 0.3161(4) 0.0319(18) Uani 1 1 d . . . . .
O14 O 0.7334(10) 0.5776(6) 0.5563(4) 0.0491(19) Uani 1 1 d . . . . .
N2 N -0.3849(10) -0.2916(6) 0.7733(4) 0.0312(18) Uani 1 1 d . . . . .
N3 N 0.7861(11) 0.4077(7) 0.4744(4) 0.0348(18) Uani 1 1 d . . . . .
H3 H 0.789542 0.375510 0.429530 0.042 Uiso 1 1 calc R U . . .
N4 N 0.2386(10) -0.0638(6) 0.7407(4) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.201944 -0.008596 0.773909 0.045 Uiso 1 1 calc R U . . .
C1 C -0.2111(13) -0.2781(8) 0.7427(5) 0.031(2) Uani 1 1 d . . . . .
H1 H -0.180374 -0.343908 0.708768 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1102(12) -0.1692(8) 0.7215(5) 0.028(2) Uani 1 1 d . . . . .
C3 C -0.0764(13) -0.1714(8) 0.7591(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.5179(13) -0.1027(8) 0.6634(5) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.462135 -0.182735 0.643028 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7851(12) 0.0608(8) 0.6713(5) 0.028(2) Uani 1 1 d . . . . .
C6 C 0.6353(12) 0.5007(8) 0.3652(5) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.651842 0.421449 0.351082 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6948(14) -0.0562(8) 0.6424(5) 0.038(2) Uani 1 1 d . . . . .
H7 H 0.755996 -0.105906 0.607367 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6961(13) 0.1307(8) 0.7250(5) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.757676 0.209087 0.747263 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4219(13) -0.0299(8) 0.7151(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.8345(13) 0.3404(8) 0.5183(5) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.8393(14) 0.2205(9) 0.4874(5) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.812787 0.187646 0.438729 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5865(14) 0.7327(9) 0.4057(5) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.569440 0.811863 0.418431 0.047 Uiso 1 1 calc R U . . .
C13 C 0.8827(14) 0.1485(9) 0.5277(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.880766 0.067820 0.505548 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6734(13) 0.5665(8) 0.4366(5) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.9292(13) 0.1943(9) 0.6005(5) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.9704(13) 0.1141(8) 0.6447(5) 0.035(2) Uani 1 1 d . . . . .
H16A H 1.032051 0.050471 0.616257 0.042 Uiso 1 1 calc R U . . .
H16B H 1.061726 0.160271 0.684773 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9261(13) 0.3138(8) 0.6311(5) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.957017 0.346675 0.679552 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8779(13) 0.3878(9) 0.5916(5) 0.035(2) Uani 1 1 d . . . . .
H18 H 0.874752 0.467729 0.614009 0.042 Uiso 1 1 calc R U . . .
C19 C -0.4336(13) -0.1945(8) 0.8185(5) 0.035(2) Uani 1 1 d . . . . .
H19 H -0.555448 -0.200905 0.837973 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5526(13) 0.6631(8) 0.3366(5) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.512674 0.696541 0.302720 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5202(13) 0.0879(8) 0.7464(5) 0.037(2) Uani 1 1 d . . . . .
H21 H 0.463128 0.137872 0.782726 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6461(13) 0.6838(9) 0.4558(5) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.668195 0.729896 0.502969 0.045 Uiso 1 1 calc R U . . .
C23 C -0.3081(14) -0.0849(8) 0.8371(6) 0.043(3) Uani 1 1 d . . . . .
H23 H -0.345176 -0.019007 0.868905 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7352(13) 0.5159(9) 0.4941(5) 0.035(2) Uani 1 1 d . . . . .
C25 C -0.1291(14) -0.0741(8) 0.8083(5) 0.043(3) Uani 1 1 d . . . . .
H25 H -0.042432 -0.001235 0.821809 0.052 Uiso 1 1 calc R U . . .
O1W O 0.3192(13) 0.8121(7) 0.0523(5) 0.071(3) Uani 1 1 d G . . . .
H1WA H 0.346791 0.743008 0.046143 0.106 Uiso 1 1 d G U . . .
H1WB H 0.317495 0.827571 0.012840 0.106 Uiso 1 1 d DG U . . .
O2W O 0.2505(13) 0.9068(8) -0.0600(6) 0.084(3) Uani 1 1 d G U . . .
H2WA H 0.214344 0.971187 -0.037024 0.126 Uiso 1 1 d DG U . . .
H2WB H 0.171392 0.879586 -0.096728 0.126 Uiso 1 1 d G U . . .
H5 H -0.309(14) 0.426(8) -0.079(5) 0.05(3) Uiso 1 1 d . . . . .
H9 H 0.149(19) 0.716(11) 0.056(7) 0.00(3) Uiso 0.5 1 d . . P . .
H10 H -0.277(19) 0.424(11) 0.066(7) 0.10(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O9 2.206(5) . ?
Mo1 O11 1.907(5) . ?
Mo1 O6 1.930(6) . ?
Mo1 O10 2.336(5) . ?
Mo1 O3 1.735(6) . ?
Mo1 O12 1.686(5) . ?
Mo2 O9 2.219(5) . ?
Mo2 O15 1.923(5) . ?
Mo2 O6 1.942(6) . ?
Mo2 O5 2.324(5) . ?
Mo2 O7 1.681(5) . ?
Mo2 O2 1.749(6) . ?
Mo3 O11 1.908(5) . ?
Mo3 O15 1.922(5) 2_565 ?
Mo3 O5 2.307(5) 2_565 ?
Mo3 O10 2.256(6) . ?
Mo3 O1 1.717(5) . ?
Mo3 O4 1.716(5) . ?
Co1 O3 2.152(6) 1_655 ?
Co1 O1 2.129(5) . ?
Co1 O2 2.208(6) 2_565 ?
Co1 O4 2.159(5) 1_655 ?
Co1 N1 2.083(7) . ?
Co1 N2 2.124(7) 2_556 ?
Al1 O9 1.900(5) . ?
Al1 O9 1.900(5) 2_565 ?
Al1 O5 1.896(5) . ?
Al1 O5 1.896(5) 2_565 ?
Al1 O10 1.892(6) 2_565 ?
Al1 O10 1.892(6) . ?
O9 H9 1.26(13) . ?
O5 H5 0.98(9) . ?
O10 H10 0.81(13) . ?
O13 C2 1.229(10) . ?
N1 C6 1.352(11) . ?
N1 C20 1.338(11) . ?
O14 C24 1.239(10) . ?
N2 C1 1.356(11) . ?
N2 C19 1.338(11) . ?
N3 H3 0.8600 . ?
N3 C10 1.408(12) . ?
N3 C24 1.341(12) . ?
N4 H4 0.8600 . ?
N4 C2 1.355(10) . ?
N4 C9 1.406(11) . ?
C1 H1 0.9300 . ?
C1 C3 1.389(12) . ?
C2 C3 1.494(12) . ?
C3 C25 1.386(12) . ?
C4 H4A 0.9300 . ?
C4 C7 1.371(12) . ?
C4 C9 1.392(12) . ?
C5 C7 1.373(12) . ?
C5 C8 1.372(11) . ?
C5 C16 1.497(12) . ?
C6 H6 0.9300 . ?
C6 C14 1.397(12) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C21 1.355(12) . ?
C9 C21 1.404(11) . ?
C10 C11 1.386(12) . ?
C10 C18 1.401(12) . ?
C11 H11 0.9300 . ?
C11 C13 1.387(14) . ?
C12 H12 0.9300 . ?
C12 C20 1.369(13) . ?
C12 C22 1.373(13) . ?
C13 H13 0.9300 . ?
C13 C15 1.395(12) . ?
C14 C22 1.383(13) . ?
C14 C24 1.515(13) . ?
C15 C16 1.522(12) . ?
C15 C17 1.379(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.406(13) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.382(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.368(13) . ?
C25 H25 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8494 . ?

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
O9 Mo1 O10 68.03(19) . . ?
O11 Mo1 O9 84.5(2) . . ?
O11 Mo1 O6 151.2(2) . . ?
O11 Mo1 O10 71.4(2) . . ?
O6 Mo1 O9 73.5(2) . . ?
O6 Mo1 O10 83.2(2) . . ?
O3 Mo1 O9 156.5(2) . . ?
O3 Mo1 O11 97.1(3) . . ?
O3 Mo1 O6 96.1(3) . . ?
O3 Mo1 O10 90.2(2) . . ?
O12 Mo1 O9 95.7(2) . . ?
O12 Mo1 O11 99.2(3) . . ?
O12 Mo1 O6 101.1(3) . . ?
O12 Mo1 O10 161.5(2) . . ?
O12 Mo1 O3 107.0(3) . . ?
O9 Mo2 O5 68.53(18) . . ?
O15 Mo2 O9 82.8(2) . . ?
O15 Mo2 O6 151.6(2) . . ?
O15 Mo2 O5 72.4(2) . . ?
O6 Mo2 O9 73.0(2) . . ?
O6 Mo2 O5 85.0(2) . . ?
O7 Mo2 O9 98.3(3) . . ?
O7 Mo2 O15 97.1(3) . . ?
O7 Mo2 O6 100.7(3) . . ?
O7 Mo2 O5 163.7(2) . . ?
O7 Mo2 O2 107.2(3) . . ?
O2 Mo2 O9 154.0(2) . . ?
O2 Mo2 O15 98.5(3) . . ?
O2 Mo2 O6 97.1(3) . . ?
O2 Mo2 O5 87.0(2) . . ?
O11 Mo3 O15 149.0(2) . 2_565 ?
O11 Mo3 O5 80.4(2) . 2_565 ?
O11 Mo3 O10 73.3(2) . . ?
O15 Mo3 O5 72.8(2) 2_565 2_565 ?
O15 Mo3 O10 82.5(2) 2_565 . ?
O10 Mo3 O5 68.75(19) . 2_565 ?
O1 Mo3 O11 97.5(2) . . ?
O1 Mo3 O15 99.1(2) . 2_565 ?
O1 Mo3 O5 92.7(2) . 2_565 ?
O1 Mo3 O10 160.1(3) . . ?
O4 Mo3 O11 99.6(2) . . ?
O4 Mo3 O15 99.8(2) . 2_565 ?
O4 Mo3 O5 158.9(2) . 2_565 ?
O4 Mo3 O10 90.9(2) . . ?
O4 Mo3 O1 108.2(3) . . ?
O3 Co1 O2 85.9(2) 1_655 2_565 ?
O3 Co1 O4 89.3(2) 1_655 1_655 ?
O1 Co1 O3 86.8(2) . 1_655 ?
O1 Co1 O2 90.6(2) . 2_565 ?
O1 Co1 O4 176.1(2) . 1_655 ?
O4 Co1 O2 89.7(2) 1_655 2_565 ?
N1 Co1 O3 93.9(3) . 1_655 ?
N1 Co1 O1 89.7(2) . . ?
N1 Co1 O2 179.7(3) . 2_565 ?
N1 Co1 O4 90.0(2) . 1_655 ?
N1 Co1 N2 95.2(3) . 2_556 ?
N2 Co1 O3 168.0(3) 2_556 1_655 ?
N2 Co1 O1 85.4(3) 2_556 . ?
N2 Co1 O2 85.1(3) 2_556 2_565 ?
N2 Co1 O4 98.5(2) 2_556 1_655 ?
O9 Al1 O9 180.0 2_565 . ?
O5 Al1 O9 95.2(2) . 2_565 ?
O5 Al1 O9 95.2(2) 2_565 . ?
O5 Al1 O9 84.8(2) 2_565 2_565 ?
O5 Al1 O9 84.8(2) . . ?
O5 Al1 O5 180.0 2_565 . ?
O10 Al1 O9 84.2(2) . . ?
O10 Al1 O9 95.8(2) . 2_565 ?
O10 Al1 O9 84.2(2) 2_565 2_565 ?
O10 Al1 O9 95.8(2) 2_565 . ?
O10 Al1 O5 85.7(2) . 2_565 ?
O10 Al1 O5 85.7(2) 2_565 . ?
O10 Al1 O5 94.3(2) . . ?
O10 Al1 O5 94.3(2) 2_565 2_565 ?
O10 Al1 O10 180.0 . 2_565 ?
Mo1 O9 Mo2 94.4(2) . . ?
Mo1 O9 H9 115(6) . . ?
Mo2 O9 H9 130(6) . . ?
Al1 O9 Mo1 106.1(2) . . ?
Al1 O9 Mo2 105.2(2) . . ?
Al1 O9 H9 104(6) . . ?
Mo1 O11 Mo3 118.6(3) . . ?
Mo3 O15 Mo2 118.7(3) 2_565 . ?
Mo1 O6 Mo2 114.0(3) . . ?
Mo2 O5 H5 123(5) . . ?
Mo3 O5 Mo2 91.2(2) 2_565 . ?
Mo3 O5 H5 119(6) 2_565 . ?
Al1 O5 Mo2 101.5(2) . . ?
Al1 O5 Mo3 101.8(2) . 2_565 ?
Al1 O5 H5 116(6) . . ?
Mo1 O10 H10 113(9) . . ?
Mo3 O10 Mo1 91.20(19) . . ?
Mo3 O10 H10 106(10) . . ?
Al1 O10 Mo1 101.5(3) . . ?
Al1 O10 Mo3 103.8(2) . . ?
Al1 O10 H10 134(9) . . ?
Mo1 O3 Co1 138.1(3) . 1_455 ?
Mo3 O1 Co1 138.3(3) . . ?
Mo2 O2 Co1 138.3(3) . 2_565 ?
Mo3 O4 Co1 136.8(3) . 1_455 ?
C6 N1 Co1 123.7(6) . . ?
C20 N1 Co1 117.5(7) . . ?
C20 N1 C6 118.8(8) . . ?
C1 N2 Co1 122.4(6) . 2_556 ?
C19 N2 Co1 114.3(6) . 2_556 ?
C19 N2 C1 117.7(7) . . ?
C10 N3 H3 116.1 . . ?
C24 N3 H3 116.1 . . ?
C24 N3 C10 127.8(8) . . ?
C2 N4 H4 114.7 . . ?
C2 N4 C9 130.6(8) . . ?
C9 N4 H4 114.7 . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C3 123.7(8) . . ?
C3 C1 H1 118.2 . . ?
O13 C2 N4 122.8(8) . . ?
O13 C2 C3 121.5(8) . . ?
N4 C2 C3 115.7(8) . . ?
C1 C3 C2 118.0(8) . . ?
C25 C3 C1 116.7(8) . . ?
C25 C3 C2 125.2(8) . . ?
C7 C4 H4A 120.1 . . ?
C7 C4 C9 119.9(8) . . ?
C9 C4 H4A 120.1 . . ?
C7 C5 C16 122.6(8) . . ?
C8 C5 C7 117.5(8) . . ?
C8 C5 C16 119.8(8) . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C14 122.0(8) . . ?
C14 C6 H6 119.0 . . ?
C4 C7 C5 122.6(9) . . ?
C4 C7 H7 118.7 . . ?
C5 C7 H7 118.7 . . ?
C5 C8 H8 119.4 . . ?
C21 C8 C5 121.3(8) . . ?
C21 C8 H8 119.4 . . ?
C4 C9 N4 126.4(8) . . ?
C4 C9 C21 116.9(8) . . ?
C21 C9 N4 116.7(8) . . ?
C11 C10 N3 118.3(8) . . ?
C11 C10 C18 118.0(9) . . ?
C18 C10 N3 123.7(8) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C13 121.4(9) . . ?
C13 C11 H11 119.3 . . ?
C20 C12 H12 120.5 . . ?
C20 C12 C22 119.0(9) . . ?
C22 C12 H12 120.5 . . ?
C11 C13 H13 119.2 . . ?
C11 C13 C15 121.5(9) . . ?
C15 C13 H13 119.2 . . ?
C6 C14 C24 124.1(9) . . ?
C22 C14 C6 117.5(9) . . ?
C22 C14 C24 118.4(9) . . ?
C13 C15 C16 121.3(9) . . ?
C17 C15 C13 117.1(9) . . ?
C17 C15 C16 121.6(8) . . ?
C5 C16 C15 111.6(8) . . ?
C5 C16 H16A 109.3 . . ?
C5 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C15 C17 H17 118.8 . . ?
C15 C17 C18 122.4(9) . . ?
C18 C17 H17 118.8 . . ?
C10 C18 C17 119.6(9) . . ?
C10 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N2 C19 H19 119.0 . . ?
N2 C19 C23 122.0(9) . . ?
C23 C19 H19 119.0 . . ?
N1 C20 C12 122.3(10) . . ?
N1 C20 H20 118.8 . . ?
C12 C20 H20 118.8 . . ?
C8 C21 C9 121.7(8) . . ?
C8 C21 H21 119.2 . . ?
C9 C21 H21 119.2 . . ?
C12 C22 C14 120.4(9) . . ?
C12 C22 H22 119.8 . . ?
C14 C22 H22 119.8 . . ?
C19 C23 H23 120.2 . . ?
C25 C23 C19 119.6(9) . . ?
C25 C23 H23 120.2 . . ?
O14 C24 N3 124.5(9) . . ?
O14 C24 C14 117.3(9) . . ?
N3 C24 C14 118.1(8) . . ?
C3 C25 H25 119.9 . . ?
C23 C25 C3 120.2(9) . . ?
C23 C25 H25 119.9 . . ?
H1WA O1W H1WB 109.6 . . ?
H2WA O2W H2WB 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 C6 C14 -179.8(6) . . . . ?
Co1 N1 C20 C12 179.5(7) . . . . ?
Co1 N2 C1 C3 -147.8(7) 2_556 . . . ?
Co1 N2 C19 C23 150.8(8) 2_556 . . . ?
O9 Mo1 O3 Co1 46.9(9) . . . 1_455 ?
O9 Mo2 O2 Co1 -70.5(8) . . . 2_565 ?
O9 Al1 O5 Mo2 -178.6(2) 2_565 . . . ?
O9 Al1 O5 Mo2 1.4(2) . . . . ?
O9 Al1 O5 Mo3 -84.9(2) 2_565 . . 2_565 ?
O9 Al1 O5 Mo3 95.1(2) . . . 2_565 ?
O9 Al1 O10 Mo1 177.3(2) 2_565 . . . ?
O9 Al1 O10 Mo1 -2.7(2) . . . . ?
O9 Al1 O10 Mo3 83.1(2) 2_565 . . . ?
O9 Al1 O10 Mo3 -96.9(2) . . . . ?
O11 Mo1 O3 Co1 -45.7(5) . . . 1_455 ?
O11 Mo3 O1 Co1 -121.3(5) . . . . ?
O11 Mo3 O4 Co1 41.8(5) . . . 1_455 ?
O15 Mo2 O2 Co1 20.4(5) . . . 2_565 ?
O15 Mo3 O1 Co1 32.3(5) 2_565 . . . ?
O15 Mo3 O4 Co1 -113.9(4) 2_565 . . 1_455 ?
O6 Mo1 O3 Co1 108.7(5) . . . 1_455 ?
O6 Mo2 O2 Co1 -135.8(5) . . . 2_565 ?
O5 Mo2 O2 Co1 -51.3(5) . . . 2_565 ?
O5 Mo3 O1 Co1 -40.6(5) 2_565 . . . ?
O5 Mo3 O4 Co1 -46.6(9) 2_565 . . 1_455 ?
O5 Al1 O10 Mo1 93.0(2) 2_565 . . . ?
O5 Al1 O10 Mo1 -87.0(2) . . . . ?
O5 Al1 O10 Mo3 178.8(2) . . . . ?
O5 Al1 O10 Mo3 -1.2(2) 2_565 . . . ?
O10 Mo1 O3 Co1 25.6(5) . . . 1_455 ?
O10 Mo3 O1 Co1 -60.7(9) . . . . ?
O10 Mo3 O4 Co1 -31.4(4) . . . 1_455 ?
O10 Al1 O5 Mo2 85.2(2) . . . . ?
O10 Al1 O5 Mo2 -94.8(2) 2_565 . . . ?
O10 Al1 O5 Mo3 178.9(2) . . . 2_565 ?
O10 Al1 O5 Mo3 -1.1(2) 2_565 . . 2_565 ?
O7 Mo2 O2 Co1 120.6(5) . . . 2_565 ?
O1 Mo3 O4 Co1 143.0(4) . . . 1_455 ?
O4 Mo3 O1 Co1 135.9(5) . . . . ?
O12 Mo1 O3 Co1 -147.7(4) . . . 1_455 ?
O13 C2 C3 C1 0.2(13) . . . . ?
O13 C2 C3 C25 -178.2(9) . . . . ?
N1 C6 C14 C22 0.4(13) . . . . ?
N1 C6 C14 C24 178.0(8) . . . . ?
N2 C1 C3 C2 179.7(8) . . . . ?
N2 C1 C3 C25 -1.8(14) . . . . ?
N2 C19 C23 C25 0.5(16) . . . . ?
N3 C10 C11 C13 -178.9(9) . . . . ?
N3 C10 C18 C17 -179.5(8) . . . . ?
N4 C2 C3 C1 -178.5(8) . . . . ?
N4 C2 C3 C25 3.1(13) . . . . ?
N4 C9 C21 C8 -178.8(9) . . . . ?
C1 N2 C19 C23 -3.6(14) . . . . ?
C1 C3 C25 C23 -1.5(15) . . . . ?
C2 N4 C9 C4 -2.2(16) . . . . ?
C2 N4 C9 C21 179.9(9) . . . . ?
C2 C3 C25 C23 177.0(10) . . . . ?
C4 C9 C21 C8 3.0(15) . . . . ?
C5 C8 C21 C9 0.6(16) . . . . ?
C6 N1 C20 C12 -0.8(13) . . . . ?
C6 C14 C22 C12 -1.0(14) . . . . ?
C6 C14 C24 O14 -168.6(9) . . . . ?
C6 C14 C24 N3 10.8(13) . . . . ?
C7 C4 C9 N4 178.4(9) . . . . ?
C7 C4 C9 C21 -3.7(14) . . . . ?
C7 C5 C8 C21 -3.5(14) . . . . ?
C7 C5 C16 C15 104.4(10) . . . . ?
C8 C5 C7 C4 2.8(15) . . . . ?
C8 C5 C16 C15 -73.6(11) . . . . ?
C9 N4 C2 O13 3.4(16) . . . . ?
C9 N4 C2 C3 -177.9(9) . . . . ?
C9 C4 C7 C5 0.8(15) . . . . ?
C10 N3 C24 O14 4.2(15) . . . . ?
C10 N3 C24 C14 -175.2(8) . . . . ?
C10 C11 C13 C15 -1.9(16) . . . . ?
C11 C10 C18 C17 0.6(13) . . . . ?
C11 C13 C15 C16 178.0(9) . . . . ?
C11 C13 C15 C17 1.3(14) . . . . ?
C13 C15 C16 C5 -88.5(10) . . . . ?
C13 C15 C17 C18 0.2(13) . . . . ?
C15 C17 C18 C10 -1.2(14) . . . . ?
C16 C5 C7 C4 -175.3(9) . . . . ?
C16 C5 C8 C21 174.6(9) . . . . ?
C16 C15 C17 C18 -176.5(8) . . . . ?
C17 C15 C16 C5 88.0(10) . . . . ?
C18 C10 C11 C13 0.9(14) . . . . ?
C19 N2 C1 C3 4.3(14) . . . . ?
C19 C23 C25 C3 2.1(16) . . . . ?
C20 N1 C6 C14 0.5(13) . . . . ?
C20 C12 C22 C14 0.7(14) . . . . ?
C22 C12 C20 N1 0.2(14) . . . . ?
C22 C14 C24 O14 9.0(13) . . . . ?
C22 C14 C24 N3 -171.6(9) . . . . ?
C24 N3 C10 C11 165.6(9) . . . . ?
C24 N3 C10 C18 -14.2(15) . . . . ?
C24 C14 C22 C12 -178.8(8) . . . . ?

_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 2117413'
loop_
_audit_author_name
_audit_author_address
zhangyue
;Bohai university
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_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         'C50 H54 Co2 Mo6 N8 O34 Te, 2(H2 O)'
_chemical_formula_sum            'C50 H58 Co2 Mo6 N8 O36 Te'
_chemical_formula_weight         2168.14
_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                   8.9146(11)
_cell_length_b                   10.3622(13)
_cell_length_c                   18.449(2)
_cell_angle_alpha                87.576(3)
_cell_angle_beta                 86.380(3)
_cell_angle_gamma                78.615(3)
_cell_volume                     1666.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    830
_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    2.107
_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    2.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_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  0.0671
_diffrn_reflns_av_unetI/netI     0.1817
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         1.106
_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 0.994
_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                3613
_reflns_number_total             8272
_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         1.138
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8272
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1738
_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
 Co1-H3WA \\sim Co1-H3WB
 with sigma of 0.02
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O3W(H3WA,H3WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
3.b Rotating group:
 O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), N4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25)
;
_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 1.000000 1.000000 0.000000 0.0200(2) Uani 1 2 d S . P . .
Mo1 Mo 0.94483(10) 0.73206(9) 0.08803(5) 0.0230(2) Uani 1 1 d . . . . .
Mo2 Mo 0.76941(10) 1.02178(9) 0.14348(5) 0.0228(2) Uani 1 1 d . . . . .
Mo3 Mo 0.82261(10) 1.28969(9) 0.05738(5) 0.0242(3) Uani 1 1 d . . . . .
Co1 Co 0.53781(16) 0.78258(14) 0.12584(9) 0.0269(4) Uani 1 1 d D . . . .
O1 O 1.1748(7) 1.0726(6) -0.0331(4) 0.0223(17) Uani 1 1 d . . . . .
O2 O 1.1212(7) 0.8414(7) 0.0420(4) 0.0214(16) Uani 1 1 d . . . . .
O3 O 0.9206(7) 0.8616(7) 0.1613(4) 0.0272(18) Uani 1 1 d . . . . .
O4 O 0.6079(8) 0.9511(7) 0.1537(4) 0.0308(19) Uani 1 1 d . . . . .
O5 O 1.0158(8) 1.3207(6) 0.0126(4) 0.0258(18) Uani 1 1 d . . . . .
O6 O 0.6942(8) 1.4093(7) 0.0131(4) 0.0299(19) Uani 1 1 d . . . . .
O7 O 0.7671(8) 0.6898(7) 0.1045(4) 0.0299(19) Uani 1 1 d . . . . .
O8 O 1.0734(8) 0.6157(7) 0.1297(4) 0.035(2) Uani 1 1 d . . . . .
O9 O 0.7812(9) 1.0954(7) 0.2219(4) 0.038(2) Uani 1 1 d . . . . .
O10 O 0.9674(8) 1.0934(7) 0.0889(4) 0.0256(18) Uani 1 1 d . . . . .
O11 O 0.6832(8) 1.1723(7) 0.0844(4) 0.0275(18) Uani 1 1 d . . . . .
O12 O 0.8411(9) 1.3520(7) 0.1384(4) 0.035(2) Uani 1 1 d . . . . .
O2W O 0.4922(8) 0.6050(7) 0.0928(4) 0.034(2) Uani 1 1 d . . . . .
H2WA H 0.422318 0.620875 0.062484 0.051 Uiso 1 1 d R U . . .
H2WB H 0.570248 0.563565 0.068794 0.051 Uiso 1 1 d R U . . .
N1 N 0.5418(10) 0.7099(9) 0.2358(6) 0.035(3) Uani 1 1 d . . . . .
O3W O 0.3134(8) 0.8660(9) 0.1426(5) 0.045(2) Uani 1 1 d G . . . .
H3WA H 0.241966 0.838761 0.123250 0.067 Uiso 1 1 d DG U . . .
H3WB H 0.274329 0.893225 0.183788 0.067 Uiso 1 1 d DG U . . .
O1W O 0.5357(10) 0.8490(10) 0.0155(5) 0.046(2) Uani 1 1 d G . . . .
H1WA H 0.464441 0.851142 -0.013318 0.069 Uiso 1 1 d DG U . . .
H1WB H 0.611983 0.862102 -0.011931 0.069 Uiso 1 1 d DG U . . .
O16 O -0.2326(10) 0.0167(8) 0.7231(5) 0.045(2) Uani 1 1 d . . . . .
O4W O 0.0421(11) 0.7902(9) 0.2970(6) 0.056(3) Uani 1 1 d G . . . .
H4WA H -0.020642 0.834593 0.268170 0.084 Uiso 1 1 d G U . . .
H4WB H 0.122127 0.823303 0.290511 0.084 Uiso 1 1 d G U . . .
O18 O 0.3749(9) 0.3894(9) 0.3893(6) 0.057(3) Uani 1 1 d . . . . .
N2 N -0.3052(11) -0.1121(9) 0.6408(6) 0.038(3) Uani 1 1 d . . . . .
H2 H -0.332988 -0.185889 0.635550 0.046 Uiso 1 1 calc R U . . .
N3 N 0.1856(11) 0.5345(10) 0.3380(6) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.159119 0.612091 0.318762 0.049 Uiso 1 1 calc R U . . .
C1 C -0.2762(13) 0.1283(12) 0.4522(7) 0.034(3) Uani 1 1 d . . . . .
C2 C -0.1474(14) 0.2960(11) 0.3764(7) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.4357(12) 0.6405(11) 0.2639(7) 0.032(3) Uani 1 1 d . . . . .
H3A H 0.353968 0.635713 0.235855 0.039 Uiso 1 1 calc R U . . .
N4 N -0.2113(11) -0.2837(10) 0.8763(6) 0.038(3) Uani 1 1 d . . . . .
H4 H -0.150467 -0.291102 0.911260 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4416(13) 0.5776(11) 0.3303(7) 0.032(3) Uani 1 1 d . . . . .
C5 C -0.2976(14) -0.0295(11) 0.5787(6) 0.032(3) Uani 1 1 d . . . . .
C6 C -0.4194(14) -0.3443(11) 0.8256(7) 0.037(3) Uani 1 1 d . . . . .
H6 H -0.496127 -0.393592 0.827005 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3268(14) 0.4936(11) 0.3548(7) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.0703(12) 0.4520(12) 0.3509(7) 0.035(3) Uani 1 1 d . . . . .
C9 C -0.4064(12) -0.2564(10) 0.7696(6) 0.030(3) Uani 1 1 d . . . . .
H9 H -0.474639 -0.246797 0.732732 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5648(14) 0.5827(12) 0.3728(8) 0.045(4) Uani 1 1 d . . . . .
H10 H 0.576387 0.536769 0.417122 0.054 Uiso 1 1 calc R U . . .
C11 C -0.1151(12) 0.3475(12) 0.3073(7) 0.039(3) Uani 1 1 d . . . . .
H11 H -0.165562 0.326089 0.268206 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6684(14) 0.6585(12) 0.3464(8) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.746693 0.670792 0.374785 0.056 Uiso 1 1 calc R U . . .
C13 C -0.2964(13) -0.1830(11) 0.7665(6) 0.031(3) Uani 1 1 d . . . . .
C14 C -0.2728(14) -0.0848(11) 0.7065(7) 0.035(3) Uani 1 1 d . . . . .
C15 C -0.1942(13) -0.1986(11) 0.8219(7) 0.032(3) Uani 1 1 d . . . . .
H15 H -0.116155 -0.150691 0.820862 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6556(14) 0.7156(11) 0.2779(7) 0.038(3) Uani 1 1 d . . . . .
H16 H 0.730920 0.760979 0.259936 0.046 Uiso 1 1 calc R U . . .
C17 C -0.3448(17) 0.1016(13) 0.5772(9) 0.065(5) Uani 1 1 d . . . . .
H17 H -0.385811 0.141793 0.620082 0.078 Uiso 1 1 calc R U . . .
C18 C -0.3195(15) -0.3594(11) 0.8795(7) 0.042(3) Uani 1 1 d . . . . .
H18 H -0.325333 -0.420152 0.917633 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0404(15) 0.4047(13) 0.4185(7) 0.046(3) Uani 1 1 d . . . . .
H19 H 0.096169 0.423066 0.456451 0.055 Uiso 1 1 calc R U . . .
C20 C -0.2697(13) 0.2112(12) 0.3837(7) 0.037(3) Uani 1 1 d . . . . .
H20A H -0.368901 0.268827 0.379524 0.044 Uiso 1 1 calc R U . . .
H20B H -0.254048 0.153108 0.342861 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0111(13) 0.4286(11) 0.2953(7) 0.035(3) Uani 1 1 d . . . . .
H21 H 0.003044 0.466989 0.249507 0.042 Uiso 1 1 calc R U . . .
C22 C -0.0702(14) 0.3300(14) 0.4328(7) 0.050(4) Uani 1 1 d . . . . .
H22 H -0.092794 0.302657 0.480222 0.060 Uiso 1 1 calc R U . . .
C23 C -0.3361(17) 0.1777(14) 0.5175(8) 0.063(5) Uani 1 1 d . . . . .
H23 H -0.372358 0.267968 0.520541 0.075 Uiso 1 1 calc R U . . .
C24 C -0.247(2) -0.0840(15) 0.5133(8) 0.082(6) Uani 1 1 d . . . . .
H24 H -0.225392 -0.175175 0.510257 0.098 Uiso 1 1 calc R U . . .
C25 C -0.229(2) -0.0070(16) 0.4514(9) 0.092(7) Uani 1 1 d . . . . .
H25 H -0.183489 -0.046606 0.409016 0.110 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 O1 1.916(6) 2_775 ?
Te1 O1 1.916(6) . ?
Te1 O2 1.941(7) . ?
Te1 O2 1.941(7) 2_775 ?
Te1 O10 1.917(7) . ?
Te1 O10 1.917(7) 2_775 ?
Mo1 O1 2.318(7) 2_775 ?
Mo1 O2 2.220(7) . ?
Mo1 O3 1.918(7) . ?
Mo1 O5 1.950(7) 2_775 ?
Mo1 O7 1.731(7) . ?
Mo1 O8 1.687(7) . ?
Mo2 O1 2.279(7) 2_775 ?
Mo2 O3 1.951(7) . ?
Mo2 O4 1.737(7) . ?
Mo2 O9 1.682(8) . ?
Mo2 O10 2.216(7) . ?
Mo2 O11 1.924(7) . ?
Mo3 O2 2.299(7) 2_775 ?
Mo3 O5 1.941(7) . ?
Mo3 O6 1.728(7) . ?
Mo3 O10 2.258(7) . ?
Mo3 O11 1.934(7) . ?
Mo3 O12 1.683(8) . ?
Co1 O4 2.062(7) . ?
Co1 O7 2.100(7) . ?
Co1 O2W 2.084(7) . ?
Co1 N1 2.135(11) . ?
Co1 O3W 2.026(8) . ?
Co1 O1W 2.121(9) . ?
O2W H2WA 0.8510 . ?
O2W H2WB 0.8506 . ?
N1 C3 1.362(13) . ?
N1 C16 1.326(15) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8502 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8506 . ?
O16 C14 1.232(13) . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8500 . ?
O18 C7 1.245(13) . ?
N2 H2 0.8600 . ?
N2 C5 1.408(14) . ?
N2 C14 1.317(15) . ?
N3 H3 0.8600 . ?
N3 C7 1.299(14) . ?
N3 C8 1.464(14) . ?
C1 C20 1.503(16) . ?
C1 C23 1.364(17) . ?
C1 C25 1.382(18) . ?
C2 C11 1.396(16) . ?
C2 C20 1.526(15) . ?
C2 C22 1.378(17) . ?
C3 H3A 0.9300 . ?
C3 C4 1.362(16) . ?
N4 H4 0.8600 . ?
N4 C15 1.328(14) . ?
N4 C18 1.356(14) . ?
C4 C7 1.507(15) . ?
C4 C10 1.399(17) . ?
C5 C17 1.341(16) . ?
C5 C24 1.364(18) . ?
C6 H6 0.9300 . ?
C6 C9 1.363(16) . ?
C6 C18 1.360(17) . ?
C8 C19 1.352(16) . ?
C8 C21 1.350(16) . ?
C9 H9 0.9300 . ?
C9 C13 1.352(14) . ?
C10 H10 0.9300 . ?
C10 C12 1.380(17) . ?
C11 H11 0.9300 . ?
C11 C21 1.371(15) . ?
C12 H12 0.9300 . ?
C12 C16 1.374(17) . ?
C13 C14 1.504(16) . ?
C13 C15 1.396(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C23 1.334(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C22 1.375(16) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C25 H25 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
O1 Te1 O1 180.0(3) 2_775 . ?
O1 Te1 O2 85.8(3) 2_775 . ?
O1 Te1 O2 94.2(3) . . ?
O1 Te1 O2 94.2(3) 2_775 2_775 ?
O1 Te1 O2 85.8(3) . 2_775 ?
O1 Te1 O10 85.7(3) 2_775 . ?
O1 Te1 O10 94.3(3) 2_775 2_775 ?
O1 Te1 O10 85.7(3) . 2_775 ?
O1 Te1 O10 94.3(3) . . ?
O2 Te1 O2 180.0 2_775 . ?
O10 Te1 O2 85.1(3) 2_775 . ?
O10 Te1 O2 85.1(3) . 2_775 ?
O10 Te1 O2 94.9(3) . . ?
O10 Te1 O2 94.9(3) 2_775 2_775 ?
O10 Te1 O10 180.0(2) . 2_775 ?
O2 Mo1 O1 70.7(2) . 2_775 ?
O3 Mo1 O1 74.5(3) . 2_775 ?
O3 Mo1 O2 82.4(3) . . ?
O3 Mo1 O5 151.5(3) . 2_775 ?
O5 Mo1 O1 82.1(3) 2_775 2_775 ?
O5 Mo1 O2 74.7(3) 2_775 . ?
O7 Mo1 O1 88.8(3) . 2_775 ?
O7 Mo1 O2 159.1(3) . . ?
O7 Mo1 O3 96.6(3) . . ?
O7 Mo1 O5 98.9(3) . 2_775 ?
O8 Mo1 O1 162.9(3) . 2_775 ?
O8 Mo1 O2 93.7(3) . . ?
O8 Mo1 O3 97.3(3) . . ?
O8 Mo1 O5 100.8(3) . 2_775 ?
O8 Mo1 O7 107.2(4) . . ?
O3 Mo2 O1 74.8(3) . 2_775 ?
O3 Mo2 O10 83.8(3) . . ?
O4 Mo2 O1 89.0(3) . 2_775 ?
O4 Mo2 O3 97.2(3) . . ?
O4 Mo2 O10 159.0(3) . . ?
O4 Mo2 O11 97.5(3) . . ?
O9 Mo2 O1 163.5(3) . 2_775 ?
O9 Mo2 O3 97.8(4) . . ?
O9 Mo2 O4 106.7(4) . . ?
O9 Mo2 O10 93.9(3) . . ?
O9 Mo2 O11 100.1(3) . . ?
O10 Mo2 O1 70.9(2) . 2_775 ?
O11 Mo2 O1 82.3(3) . 2_775 ?
O11 Mo2 O3 152.5(3) . . ?
O11 Mo2 O10 74.3(3) . . ?
O5 Mo3 O2 73.0(3) . 2_775 ?
O5 Mo3 O10 82.7(3) . . ?
O6 Mo3 O2 93.9(3) . 2_775 ?
O6 Mo3 O5 100.9(3) . . ?
O6 Mo3 O10 161.7(3) . . ?
O6 Mo3 O11 97.3(3) . . ?
O10 Mo3 O2 69.9(3) . 2_775 ?
O11 Mo3 O2 82.9(3) . 2_775 ?
O11 Mo3 O5 150.5(3) . . ?
O11 Mo3 O10 73.1(3) . . ?
O12 Mo3 O2 159.5(3) . 2_775 ?
O12 Mo3 O5 96.3(3) . . ?
O12 Mo3 O6 105.5(4) . . ?
O12 Mo3 O10 91.8(3) . . ?
O12 Mo3 O11 100.9(3) . . ?
O4 Co1 O7 90.2(3) . . ?
O4 Co1 O2W 173.5(3) . . ?
O4 Co1 N1 91.5(3) . . ?
O4 Co1 O1W 89.9(3) . . ?
O7 Co1 N1 91.5(3) . . ?
O7 Co1 O1W 87.5(3) . . ?
O2W Co1 O7 83.5(3) . . ?
O2W Co1 N1 90.1(3) . . ?
O2W Co1 O1W 88.4(3) . . ?
O3W Co1 O4 92.4(3) . . ?
O3W Co1 O7 177.1(3) . . ?
O3W Co1 O2W 93.9(3) . . ?
O3W Co1 N1 89.8(4) . . ?
O3W Co1 O1W 91.1(4) . . ?
O1W Co1 N1 178.3(4) . . ?
Te1 O1 Mo1 100.4(3) . 2_775 ?
Te1 O1 Mo2 100.5(3) . 2_775 ?
Mo2 O1 Mo1 90.8(3) 2_775 2_775 ?
Te1 O2 Mo1 103.1(3) . . ?
Te1 O2 Mo3 101.4(3) . 2_775 ?
Mo1 O2 Mo3 92.8(2) . 2_775 ?
Mo1 O3 Mo2 115.5(4) . . ?
Mo2 O4 Co1 139.2(4) . . ?
Mo3 O5 Mo1 114.5(3) . 2_775 ?
Mo1 O7 Co1 138.9(4) . . ?
Te1 O10 Mo2 102.8(3) . . ?
Te1 O10 Mo3 103.6(3) . . ?
Mo2 O10 Mo3 92.8(3) . . ?
Mo2 O11 Mo3 114.3(3) . . ?
Co1 O2W H2WA 109.2 . . ?
Co1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.5 . . ?
C3 N1 Co1 120.9(8) . . ?
C16 N1 Co1 122.6(8) . . ?
C16 N1 C3 116.0(11) . . ?
Co1 O3W H3WA 123.0 . . ?
Co1 O3W H3WB 122.8 . . ?
H3WA O3W H3WB 104.5 . . ?
Co1 O1W H1WA 127.1 . . ?
Co1 O1W H1WB 127.1 . . ?
H1WA O1W H1WB 104.4 . . ?
H4WA O4W H4WB 104.5 . . ?
C5 N2 H2 117.6 . . ?
C14 N2 H2 117.6 . . ?
C14 N2 C5 124.9(10) . . ?
C7 N3 H3 119.1 . . ?
C7 N3 C8 121.8(10) . . ?
C8 N3 H3 119.1 . . ?
C23 C1 C20 123.6(12) . . ?
C23 C1 C25 115.4(13) . . ?
C25 C1 C20 120.8(12) . . ?
C11 C2 C20 117.4(11) . . ?
C22 C2 C11 117.3(11) . . ?
C22 C2 C20 125.3(11) . . ?
N1 C3 H3A 117.9 . . ?
N1 C3 C4 124.2(12) . . ?
C4 C3 H3A 117.9 . . ?
C15 N4 H4 118.3 . . ?
C15 N4 C18 123.4(11) . . ?
C18 N4 H4 118.3 . . ?
C3 C4 C7 120.9(11) . . ?
C3 C4 C10 118.6(11) . . ?
C10 C4 C7 120.3(12) . . ?
C17 C5 N2 124.8(12) . . ?
C17 C5 C24 115.6(13) . . ?
C24 C5 N2 119.4(11) . . ?
C9 C6 H6 120.2 . . ?
C18 C6 H6 120.2 . . ?
C18 C6 C9 119.6(12) . . ?
O18 C7 N3 124.9(11) . . ?
O18 C7 C4 117.3(11) . . ?
N3 C7 C4 117.8(11) . . ?
C19 C8 N3 120.3(12) . . ?
C21 C8 N3 119.4(11) . . ?
C21 C8 C19 120.2(11) . . ?
C6 C9 H9 119.3 . . ?
C13 C9 C6 121.4(11) . . ?
C13 C9 H9 119.3 . . ?
C4 C10 H10 121.3 . . ?
C12 C10 C4 117.5(13) . . ?
C12 C10 H10 121.3 . . ?
C2 C11 H11 119.0 . . ?
C21 C11 C2 122.0(12) . . ?
C21 C11 H11 119.0 . . ?
C10 C12 H12 120.1 . . ?
C16 C12 C10 119.7(13) . . ?
C16 C12 H12 120.1 . . ?
C9 C13 C14 124.9(11) . . ?
C9 C13 C15 118.8(11) . . ?
C15 C13 C14 116.2(11) . . ?
O16 C14 N2 125.5(11) . . ?
O16 C14 C13 117.8(12) . . ?
N2 C14 C13 116.6(11) . . ?
N4 C15 C13 118.3(11) . . ?
N4 C15 H15 120.8 . . ?
C13 C15 H15 120.8 . . ?
N1 C16 C12 123.8(12) . . ?
N1 C16 H16 118.1 . . ?
C12 C16 H16 118.1 . . ?
C5 C17 H17 118.2 . . ?
C23 C17 C5 123.6(14) . . ?
C23 C17 H17 118.2 . . ?
N4 C18 C6 118.4(12) . . ?
N4 C18 H18 120.8 . . ?
C6 C18 H18 120.8 . . ?
C8 C19 H19 119.1 . . ?
C8 C19 C22 121.7(13) . . ?
C22 C19 H19 119.1 . . ?
C1 C20 C2 117.1(10) . . ?
C1 C20 H20A 108.0 . . ?
C1 C20 H20B 108.0 . . ?
C2 C20 H20A 108.0 . . ?
C2 C20 H20B 108.0 . . ?
H20A C20 H20B 107.3 . . ?
C8 C21 C11 119.0(12) . . ?
C8 C21 H21 120.5 . . ?
C11 C21 H21 120.5 . . ?
C2 C22 H22 120.2 . . ?
C19 C22 C2 119.5(12) . . ?
C19 C22 H22 120.2 . . ?
C1 C23 H23 118.7 . . ?
C17 C23 C1 122.6(13) . . ?
C17 C23 H23 118.7 . . ?
C5 C24 H24 119.1 . . ?
C5 C24 C25 121.7(14) . . ?
C25 C24 H24 119.1 . . ?
C1 C25 C24 120.5(14) . . ?
C1 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?

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 C3 C4 171.7(8) . . . . ?
Co1 N1 C16 C12 -173.5(9) . . . . ?
O1 Mo1 O7 Co1 -31.4(6) 2_775 . . . ?
O1 Mo2 O4 Co1 33.3(7) 2_775 . . . ?
O2 Mo1 O7 Co1 -43.1(13) . . . . ?
O3 Mo1 O7 Co1 42.8(7) . . . . ?
O3 Mo2 O4 Co1 -41.3(7) . . . . ?
O5 Mo1 O7 Co1 -113.2(7) 2_775 . . . ?
O8 Mo1 O7 Co1 142.6(6) . . . . ?
O9 Mo2 O4 Co1 -141.6(7) . . . . ?
O10 Mo2 O4 Co1 50.1(13) . . . . ?
O11 Mo2 O4 Co1 115.4(7) . . . . ?
N1 C3 C4 C7 -174.9(10) . . . . ?
N1 C3 C4 C10 -0.7(17) . . . . ?
N2 C5 C17 C23 179.9(15) . . . . ?
N2 C5 C24 C25 -175.8(16) . . . . ?
N3 C8 C19 C22 178.1(12) . . . . ?
N3 C8 C21 C11 177.7(10) . . . . ?
C2 C11 C21 C8 4.8(18) . . . . ?
C3 N1 C16 C12 -1.1(17) . . . . ?
C3 C4 C7 O18 140.9(13) . . . . ?
C3 C4 C7 N3 -38.7(16) . . . . ?
C3 C4 C10 C12 3.9(17) . . . . ?
C4 C10 C12 C16 -5.7(18) . . . . ?
C5 N2 C14 O16 1(2) . . . . ?
C5 N2 C14 C13 176.7(10) . . . . ?
C5 C17 C23 C1 -1(3) . . . . ?
C5 C24 C25 C1 -7(3) . . . . ?
C6 C9 C13 C14 179.4(11) . . . . ?
C6 C9 C13 C15 0.2(17) . . . . ?
C7 N3 C8 C19 57.5(17) . . . . ?
C7 N3 C8 C21 -125.5(13) . . . . ?
C7 C4 C10 C12 178.1(11) . . . . ?
C8 N3 C7 O18 -8(2) . . . . ?
C8 N3 C7 C4 171.9(11) . . . . ?
C8 C19 C22 C2 4(2) . . . . ?
C9 C6 C18 N4 1.3(17) . . . . ?
C9 C13 C14 O16 143.5(12) . . . . ?
C9 C13 C14 N2 -32.9(17) . . . . ?
C9 C13 C15 N4 -1.2(16) . . . . ?
C10 C4 C7 O18 -33.2(17) . . . . ?
C10 C4 C7 N3 147.2(12) . . . . ?
C10 C12 C16 N1 4.5(19) . . . . ?
C11 C2 C20 C1 164.7(11) . . . . ?
C11 C2 C22 C19 -4(2) . . . . ?
C14 N2 C5 C17 -41(2) . . . . ?
C14 N2 C5 C24 142.9(15) . . . . ?
C14 C13 C15 N4 179.6(10) . . . . ?
C15 N4 C18 C6 -2.4(17) . . . . ?
C15 C13 C14 O16 -37.3(16) . . . . ?
C15 C13 C14 N2 146.3(11) . . . . ?
C16 N1 C3 C4 -0.8(16) . . . . ?
C17 C5 C24 C25 8(3) . . . . ?
C18 N4 C15 C13 2.3(17) . . . . ?
C18 C6 C9 C13 -0.3(18) . . . . ?
C19 C8 C21 C11 -5.3(18) . . . . ?
C20 C1 C23 C17 178.0(14) . . . . ?
C20 C1 C25 C24 -174.2(16) . . . . ?
C20 C2 C11 C21 177.6(11) . . . . ?
C20 C2 C22 C19 178.4(12) . . . . ?
C21 C8 C19 C22 1(2) . . . . ?
C22 C2 C11 C21 0.0(18) . . . . ?
C22 C2 C20 C1 -17.9(19) . . . . ?
C23 C1 C20 C2 75.9(17) . . . . ?
C23 C1 C25 C24 2(3) . . . . ?
C24 C5 C17 C23 -4(2) . . . . ?
C25 C1 C20 C2 -108.0(15) . . . . ?
C25 C1 C23 C17 2(2) . . . . ?

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

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2117415'
loop_
_audit_author_name
_audit_author_address
zhangyue
;Bohai University
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H50 Co2 Mo6 N8 O36 Te'
_chemical_formula_sum            'C50 H54 Co2 Mo6 N8 O38 Te'
_chemical_formula_weight         2196.11
_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'
Co Co 0.3494 0.9721 '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'

_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                   8.7713(19)
_cell_length_b                   10.978(3)
_cell_length_c                   18.101(4)
_cell_angle_alpha                81.880(4)
_cell_angle_beta                 83.858(4)
_cell_angle_gamma                75.321(4)
_cell_volume                     1664.6(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1229
_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    2.113
_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    2.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_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  0.0476
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9133
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.931
_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 0.995
_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                3232
_reflns_number_total             5876
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ 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         0.676
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.936
_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)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1066
_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
 H2-N2
 0.98 with sigma of 0.002
 Co1-H3WA \\sim Co1-H3WB
 with sigma of 0.02
 Co1-H2WA \\sim Co1-H2WB
 with sigma of 0.02
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C4(H4A), C6(H6), C8(H8), C10(H10), C12(H12), C16(H16), N3(H3),
 C13(H13), C7(H7), C2(H2A), C17(H17), C19(H19), C5(H5), C21(H21), C11(H11),
 C23(H23), C3(H3A)
;
_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
Te01 Te 1.000000 1.000000 0.000000 0.0181(2) Uani 1 2 d S . P . .
Mo1 Mo 0.76320(8) 1.01092(7) 0.15176(4) 0.0226(2) Uani 1 1 d . . . . .
Mo3 Mo 0.97836(8) 0.73730(7) 0.10553(4) 0.0220(2) Uani 1 1 d . . . . .
Mo2 Mo 0.78151(8) 1.27399(7) 0.04815(4) 0.0232(2) Uani 1 1 d . . . . .
Co1 Co 0.55913(14) 0.77218(11) 0.13728(6) 0.0273(3) Uani 1 1 d D . . . .
O3 O 1.1402(6) 0.8506(5) 0.0483(3) 0.0210(13) Uani 1 1 d . . . . .
O4 O 0.8357(6) 0.9202(5) 0.0400(3) 0.0209(13) Uani 1 1 d . . . . .
O6 O 0.9540(6) 1.0896(5) 0.0877(3) 0.0219(13) Uani 1 1 d . . . . .
O1 O 0.8033(6) 0.6900(5) 0.1256(3) 0.0289(15) Uani 1 1 d . . . . .
O2 O 0.6112(6) 0.9332(5) 0.1673(3) 0.0305(15) Uani 1 1 d . . . . .
O2W O 0.3257(7) 0.8553(6) 0.1497(3) 0.0407(18) Uani 1 1 d G . . . .
H2WA H 0.269054 0.881762 0.112770 0.061 Uiso 1 1 d DG U . . .
H2WB H 0.286722 0.907465 0.181332 0.061 Uiso 1 1 d DG U . . .
O14 O 1.1174(7) 0.6277(5) 0.1541(3) 0.0316(15) Uani 1 1 d . . . . .
O16 O 0.7929(7) 1.3423(5) 0.1253(3) 0.0338(15) Uani 1 1 d . . . . .
O1W O 0.5657(8) 0.8462(7) 0.0225(3) 0.0455(18) Uani 1 1 d G . . . .
H1WA H 0.624341 0.893966 0.001504 0.068 Uiso 1 1 d DG U . . .
H1WB H 0.490200 0.860254 -0.005738 0.068 Uiso 1 1 d DG U . . .
O19 O 1.0290(6) 0.6847(5) 0.0053(3) 0.0252(14) Uani 1 1 d . . . . .
O5 O 0.6567(6) 1.1554(5) 0.0849(3) 0.0260(14) Uani 1 1 d . . . . .
O11 O 0.6418(6) 1.3829(5) -0.0014(3) 0.0316(15) Uani 1 1 d . . . . .
O3W O 0.5445(7) 0.5973(6) 0.1091(3) 0.0396(17) Uani 1 1 d G . . . .
H3WA H 0.505140 0.608414 0.067132 0.059 Uiso 1 1 d DG U . . .
H3WB H 0.637245 0.551219 0.101859 0.059 Uiso 1 1 d DG U . . .
O13 O 0.9350(6) 0.8641(5) 0.1730(3) 0.0276(14) Uani 1 1 d . . . . .
O7 O 0.7606(7) 1.0826(6) 0.2293(3) 0.0383(17) Uani 1 1 d . . . . .
N4 N -0.3743(10) -0.0807(8) 0.6630(4) 0.055(3) Uani 1 1 d . . . . .
H4 H -0.430806 -0.134929 0.665727 0.066 Uiso 1 1 calc R U . . .
O15 O -0.4197(8) 0.2623(7) 0.3465(4) 0.0492(19) Uani 1 1 d . . . . .
N1 N 0.5464(9) 0.6891(7) 0.2498(4) 0.0331(19) Uani 1 1 d . . . . .
O8 O -0.2294(9) 0.0061(7) 0.7263(4) 0.057(2) Uani 1 1 d . . . . .
C1 C -0.2986(12) -0.0751(9) 0.7231(6) 0.040(3) Uani 1 1 d . . . . .
N2 N -0.1769(9) -0.2793(8) 0.8971(4) 0.037(2) Uani 1 1 d D . . . .
O17 O 0.2937(9) 0.4578(7) 0.4434(4) 0.064(2) Uani 1 1 d . . . . .
C4 C -0.3628(10) -0.3642(8) 0.8519(5) 0.031(2) Uani 1 1 d . . . . .
H4A H -0.419067 -0.426512 0.856053 0.037 Uiso 1 1 calc R U . . .
C6 C -0.2583(11) -0.3681(9) 0.9041(5) 0.038(2) Uani 1 1 d . . . . .
H6 H -0.244507 -0.432267 0.944057 0.045 Uiso 1 1 calc R U . . .
C8 C -0.1351(11) 0.3464(9) 0.3028(5) 0.037(2) Uani 1 1 d . . . . .
H8 H -0.184396 0.333320 0.262640 0.045 Uiso 1 1 calc R U . . .
C10 C -0.3839(10) -0.2696(8) 0.7943(5) 0.033(2) Uani 1 1 d . . . . .
H10 H -0.457716 -0.265307 0.760106 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1929(11) -0.1873(9) 0.8406(5) 0.039(2) Uani 1 1 d . . . . .
H12 H -0.134249 -0.126783 0.837246 0.047 Uiso 1 1 calc R U . . .
C14 C -0.2967(11) -0.1802(9) 0.7861(5) 0.032(2) Uani 1 1 d . . . . .
C16 C 0.4309(11) 0.6321(9) 0.2753(5) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.353759 0.634830 0.243183 0.044 Uiso 1 1 calc R U . . .
C18 C -0.3629(13) 0.0006(11) 0.5956(5) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.1862(9) 0.4910(7) 0.3307(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.194177 0.526530 0.285442 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4185(11) 0.5693(8) 0.3462(5) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.2940(10) 0.5032(8) 0.3782(5) 0.031(2) Uani 1 1 d . . . . .
C24 C -0.3157(11) 0.2403(9) 0.3905(5) 0.036(2) Uani 1 1 d . . . . .
C25 C -0.3304(12) 0.1554(9) 0.4615(5) 0.041(3) Uani 1 1 d . . . . .
C13 C 0.5364(11) 0.5677(9) 0.3926(5) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.534720 0.525897 0.440974 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6551(12) 0.6276(10) 0.3670(5) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.732148 0.628325 0.398375 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0649(11) 0.4263(9) 0.3489(5) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.6592(11) 0.6860(8) 0.2954(5) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.741330 0.724312 0.277827 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0183(11) 0.4107(9) 0.2913(5) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.006352 0.445354 0.242976 0.048 Uiso 1 1 calc R U . . .
C9 C -0.1797(11) 0.3001(8) 0.3769(5) 0.034(2) Uani 1 1 d . . . . .
C19 C -0.4905(15) 0.0908(10) 0.5700(5) 0.058(3) Uani 1 1 d . . . . .
H19 H -0.588005 0.100547 0.597269 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0976(12) 0.3176(10) 0.4332(5) 0.050(3) Uani 1 1 d . . . . .
H5 H -0.122588 0.284185 0.481772 0.059 Uiso 1 1 calc R U . . .
C21 C -0.2082(14) 0.0634(14) 0.4875(8) 0.105(6) Uani 1 1 d . . . . .
H21 H -0.110263 0.050378 0.460485 0.126 Uiso 1 1 calc R U . . .
C11 C 0.0186(12) 0.3816(10) 0.4215(5) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.066936 0.395409 0.461790 0.059 Uiso 1 1 calc R U . . .
C23 C -0.4746(14) 0.1677(10) 0.5036(5) 0.058(3) Uani 1 1 d . . . . .
H23 H -0.562179 0.228976 0.486762 0.070 Uiso 1 1 calc R U . . .
C3 C -0.2274(15) -0.0116(13) 0.5541(8) 0.100(6) Uani 1 1 d . . . . .
H3A H -0.140668 -0.074000 0.570639 0.120 Uiso 1 1 calc R U . . .
H2 H -0.102(6) -0.288(9) 0.935(3) 0.07(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te01 O3 1.941(5) 2_775 ?
Te01 O3 1.941(5) . ?
Te01 O4 1.899(5) 2_775 ?
Te01 O4 1.899(5) . ?
Te01 O6 1.937(5) . ?
Te01 O6 1.937(5) 2_775 ?
Mo1 O4 2.337(5) . ?
Mo1 O6 2.219(5) . ?
Mo1 O2 1.736(6) . ?
Mo1 O5 1.950(5) . ?
Mo1 O13 1.933(5) . ?
Mo1 O7 1.698(5) . ?
Mo3 O3 2.203(5) . ?
Mo3 O4 2.319(5) . ?
Mo3 O1 1.729(5) . ?
Mo3 O14 1.702(5) . ?
Mo3 O19 1.953(5) . ?
Mo3 O13 1.920(5) . ?
Mo2 O3 2.309(5) 2_775 ?
Mo2 O6 2.273(5) . ?
Mo2 O16 1.698(5) . ?
Mo2 O19 1.954(5) 2_775 ?
Mo2 O5 1.913(5) . ?
Mo2 O11 1.710(5) . ?
Co1 O1 2.103(5) . ?
Co1 O2 2.088(6) . ?
Co1 O2W 2.022(6) . ?
Co1 O1W 2.122(6) . ?
Co1 O3W 2.092(7) . ?
Co1 N1 2.114(7) . ?
O2W H2WA 0.8492 . ?
O2W H2WB 0.8508 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8496 . ?
O3W H3WA 0.8490 . ?
O3W H3WB 0.8497 . ?
N4 H4 0.8600 . ?
N4 C1 1.350(11) . ?
N4 C18 1.417(12) . ?
O15 C24 1.230(10) . ?
N1 C16 1.331(11) . ?
N1 C2 1.347(11) . ?
O8 C1 1.209(11) . ?
C1 C14 1.502(12) . ?
N2 C6 1.332(12) . ?
N2 C12 1.324(11) . ?
N2 H2 0.980(2) . ?
O17 C22 1.216(10) . ?
C4 H4A 0.9300 . ?
C4 C6 1.375(12) . ?
C4 C10 1.356(12) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C8 C17 1.368(12) . ?
C8 C9 1.416(12) . ?
C10 H10 0.9300 . ?
C10 C14 1.374(12) . ?
C12 H12 0.9300 . ?
C12 C14 1.393(12) . ?
C16 H16 0.9300 . ?
C16 C20 1.376(11) . ?
C18 C19 1.367(14) . ?
C18 C3 1.323(14) . ?
N3 H3 0.8600 . ?
N3 C22 1.386(11) . ?
N3 C15 1.409(11) . ?
C20 C22 1.484(11) . ?
C20 C13 1.395(12) . ?
C24 C25 1.491(13) . ?
C24 C9 1.484(12) . ?
C25 C21 1.348(14) . ?
C25 C23 1.391(13) . ?
C13 H13 0.9300 . ?
C13 C7 1.374(13) . ?
C7 H7 0.9300 . ?
C7 C2 1.363(12) . ?
C15 C17 1.387(12) . ?
C15 C11 1.392(12) . ?
C2 H2A 0.9300 . ?
C17 H17 0.9300 . ?
C9 C5 1.370(12) . ?
C19 H19 0.9300 . ?
C19 C23 1.384(13) . ?
C5 H5 0.9300 . ?
C5 C11 1.361(13) . ?
C21 H21 0.9300 . ?
C21 C3 1.380(15) . ?
C11 H11 0.9300 . ?
C23 H23 0.9300 . ?
C3 H3A 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
O3 Te01 O3 180.0 . 2_775 ?
O4 Te01 O3 85.2(2) 2_775 2_775 ?
O4 Te01 O3 85.2(2) . . ?
O4 Te01 O3 94.8(2) 2_775 . ?
O4 Te01 O3 94.8(2) . 2_775 ?
O4 Te01 O4 180.0(3) . 2_775 ?
O4 Te01 O6 86.4(2) 2_775 2_775 ?
O4 Te01 O6 93.6(2) 2_775 . ?
O4 Te01 O6 93.6(2) . 2_775 ?
O4 Te01 O6 86.4(2) . . ?
O6 Te01 O3 85.1(2) . 2_775 ?
O6 Te01 O3 85.1(2) 2_775 . ?
O6 Te01 O3 94.9(2) . . ?
O6 Te01 O3 94.9(2) 2_775 2_775 ?
O6 Te01 O6 180.0 2_775 . ?
O6 Mo1 O4 70.38(18) . . ?
O2 Mo1 O4 88.0(2) . . ?
O2 Mo1 O6 157.5(2) . . ?
O2 Mo1 O5 97.3(2) . . ?
O2 Mo1 O13 97.3(3) . . ?
O5 Mo1 O4 82.4(2) . . ?
O5 Mo1 O6 74.3(2) . . ?
O13 Mo1 O4 73.9(2) . . ?
O13 Mo1 O6 83.0(2) . . ?
O13 Mo1 O5 151.6(2) . . ?
O7 Mo1 O4 164.6(2) . . ?
O7 Mo1 O6 95.5(3) . . ?
O7 Mo1 O2 106.7(3) . . ?
O7 Mo1 O5 100.1(3) . . ?
O7 Mo1 O13 98.8(3) . . ?
O3 Mo3 O4 70.15(18) . . ?
O1 Mo3 O3 157.1(2) . . ?
O1 Mo3 O4 87.6(2) . . ?
O1 Mo3 O19 97.8(2) . . ?
O1 Mo3 O13 97.2(2) . . ?
O14 Mo3 O3 96.1(2) . . ?
O14 Mo3 O4 164.7(2) . . ?
O14 Mo3 O1 106.6(3) . . ?
O14 Mo3 O19 101.0(2) . . ?
O14 Mo3 O13 97.5(2) . . ?
O19 Mo3 O3 74.3(2) . . ?
O19 Mo3 O4 82.20(19) . . ?
O13 Mo3 O3 82.6(2) . . ?
O13 Mo3 O4 74.6(2) . . ?
O13 Mo3 O19 151.6(2) . . ?
O6 Mo2 O3 69.81(18) . 2_775 ?
O16 Mo2 O3 159.3(2) . 2_775 ?
O16 Mo2 O6 93.3(2) . . ?
O16 Mo2 O19 95.1(3) . 2_775 ?
O16 Mo2 O5 103.2(3) . . ?
O16 Mo2 O11 104.6(3) . . ?
O19 Mo2 O3 71.8(2) 2_775 2_775 ?
O19 Mo2 O6 83.3(2) 2_775 . ?
O5 Mo2 O3 84.0(2) . 2_775 ?
O5 Mo2 O6 73.7(2) . . ?
O5 Mo2 O19 151.2(2) . 2_775 ?
O11 Mo2 O3 93.5(2) . 2_775 ?
O11 Mo2 O6 161.7(2) . . ?
O11 Mo2 O19 98.9(2) . 2_775 ?
O11 Mo2 O5 97.8(3) . . ?
O1 Co1 O1W 89.8(3) . . ?
O1 Co1 N1 91.0(3) . . ?
O2 Co1 O1 88.5(2) . . ?
O2 Co1 O1W 91.3(2) . . ?
O2 Co1 O3W 171.0(2) . . ?
O2 Co1 N1 92.4(3) . . ?
O2W Co1 O1 178.4(3) . . ?
O2W Co1 O2 89.9(3) . . ?
O2W Co1 O1W 90.5(3) . . ?
O2W Co1 O3W 98.9(3) . . ?
O2W Co1 N1 88.8(3) . . ?
O3W Co1 O1 82.7(2) . . ?
O3W Co1 O1W 90.4(3) . . ?
O3W Co1 N1 86.1(3) . . ?
N1 Co1 O1W 176.3(3) . . ?
Te01 O3 Mo3 103.7(2) . . ?
Te01 O3 Mo2 101.8(2) . 2_775 ?
Mo3 O3 Mo2 94.04(19) . 2_775 ?
Te01 O4 Mo1 100.1(2) . . ?
Te01 O4 Mo3 100.9(2) . . ?
Mo3 O4 Mo1 89.72(18) . . ?
Te01 O6 Mo1 103.1(2) . . ?
Te01 O6 Mo2 103.3(2) . . ?
Mo1 O6 Mo2 92.45(19) . . ?
Mo3 O1 Co1 138.9(3) . . ?
Mo1 O2 Co1 138.6(3) . . ?
Co1 O2W H2WA 122.5 . . ?
Co1 O2W H2WB 122.8 . . ?
H2WA O2W H2WB 104.5 . . ?
Co1 O1W H1WA 125.4 . . ?
Co1 O1W H1WB 125.8 . . ?
H1WA O1W H1WB 104.5 . . ?
Mo3 O19 Mo2 115.4(3) . 2_775 ?
Mo2 O5 Mo1 114.3(3) . . ?
Co1 O3W H3WA 109.3 . . ?
Co1 O3W H3WB 109.2 . . ?
H3WA O3W H3WB 104.7 . . ?
Mo3 O13 Mo1 116.9(3) . . ?
C1 N4 H4 119.2 . . ?
C1 N4 C18 121.7(9) . . ?
C18 N4 H4 119.2 . . ?
C16 N1 Co1 120.1(6) . . ?
C16 N1 C2 118.8(8) . . ?
C2 N1 Co1 121.0(6) . . ?
N4 C1 C14 116.4(9) . . ?
O8 C1 N4 123.1(9) . . ?
O8 C1 C14 120.4(9) . . ?
C6 N2 H2 116(6) . . ?
C12 N2 C6 121.8(8) . . ?
C12 N2 H2 122(6) . . ?
C6 C4 H4A 120.0 . . ?
C10 C4 H4A 120.0 . . ?
C10 C4 C6 120.0(9) . . ?
N2 C6 C4 119.5(9) . . ?
N2 C6 H6 120.3 . . ?
C4 C6 H6 120.3 . . ?
C17 C8 H8 120.6 . . ?
C17 C8 C9 118.9(9) . . ?
C9 C8 H8 120.5 . . ?
C4 C10 H10 119.9 . . ?
C4 C10 C14 120.2(9) . . ?
C14 C10 H10 119.9 . . ?
N2 C12 H12 119.7 . . ?
N2 C12 C14 120.7(9) . . ?
C14 C12 H12 119.7 . . ?
C10 C14 C1 126.7(9) . . ?
C10 C14 C12 117.7(9) . . ?
C12 C14 C1 115.6(8) . . ?
N1 C16 H16 118.0 . . ?
N1 C16 C20 124.1(9) . . ?
C20 C16 H16 118.0 . . ?
C19 C18 N4 121.8(10) . . ?
C3 C18 N4 120.3(10) . . ?
C3 C18 C19 117.8(10) . . ?
C22 N3 H3 116.6 . . ?
C22 N3 C15 126.8(8) . . ?
C15 N3 H3 116.6 . . ?
C16 C20 C22 126.9(9) . . ?
C16 C20 C13 116.1(9) . . ?
C13 C20 C22 117.0(8) . . ?
O17 C22 N3 122.6(9) . . ?
O17 C22 C20 119.4(9) . . ?
N3 C22 C20 117.9(8) . . ?
O15 C24 C25 118.9(9) . . ?
O15 C24 C9 122.2(9) . . ?
C9 C24 C25 118.8(8) . . ?
C21 C25 C24 122.6(10) . . ?
C21 C25 C23 116.9(10) . . ?
C23 C25 C24 120.4(9) . . ?
C20 C13 H13 119.9 . . ?
C7 C13 C20 120.3(9) . . ?
C7 C13 H13 119.9 . . ?
C13 C7 H7 120.2 . . ?
C2 C7 C13 119.6(10) . . ?
C2 C7 H7 120.2 . . ?
C17 C15 N3 118.2(8) . . ?
C17 C15 C11 117.7(9) . . ?
C11 C15 N3 124.1(9) . . ?
N1 C2 C7 121.2(9) . . ?
N1 C2 H2A 119.4 . . ?
C7 C2 H2A 119.4 . . ?
C8 C17 C15 122.7(9) . . ?
C8 C17 H17 118.7 . . ?
C15 C17 H17 118.7 . . ?
C8 C9 C24 119.2(8) . . ?
C5 C9 C8 117.6(9) . . ?
C5 C9 C24 123.1(8) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C23 120.0(11) . . ?
C23 C19 H19 120.0 . . ?
C9 C5 H5 118.4 . . ?
C11 C5 C9 123.2(9) . . ?
C11 C5 H5 118.4 . . ?
C25 C21 H21 119.8 . . ?
C25 C21 C3 120.4(12) . . ?
C3 C21 H21 119.8 . . ?
C15 C11 H11 120.2 . . ?
C5 C11 C15 119.7(9) . . ?
C5 C11 H11 120.2 . . ?
C25 C23 H23 119.3 . . ?
C19 C23 C25 121.4(10) . . ?
C19 C23 H23 119.3 . . ?
C18 C3 C21 123.4(11) . . ?
C18 C3 H3A 118.3 . . ?
C21 C3 H3A 118.3 . . ?

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 C16 C20 176.1(7) . . . . ?
Co1 N1 C2 C7 -177.1(7) . . . . ?
O3 Te01 O4 Mo1 93.6(2) . . . . ?
O3 Te01 O4 Mo1 -86.4(2) 2_775 . . . ?
O3 Te01 O4 Mo3 -178.1(2) 2_775 . . . ?
O3 Te01 O4 Mo3 1.9(2) . . . . ?
O3 Mo3 O1 Co1 -40.5(9) . . . . ?
O4 Mo1 O2 Co1 25.4(5) . . . . ?
O4 Mo3 O1 Co1 -26.5(5) . . . . ?
O6 Te01 O4 Mo1 -1.7(2) . . . . ?
O6 Te01 O4 Mo1 178.3(2) 2_775 . . . ?
O6 Te01 O4 Mo3 -93.4(2) . . . . ?
O6 Te01 O4 Mo3 86.6(2) 2_775 . . . ?
O6 Mo1 O2 Co1 41.2(9) . . . . ?
O14 Mo3 O1 Co1 147.7(4) . . . . ?
O19 Mo3 O1 Co1 -108.3(5) . . . . ?
O5 Mo1 O2 Co1 107.5(5) . . . . ?
O13 Mo1 O2 Co1 -48.1(5) . . . . ?
O13 Mo3 O1 Co1 47.6(5) . . . . ?
O7 Mo1 O2 Co1 -149.6(4) . . . . ?
N4 C1 C14 C10 -11.0(15) . . . . ?
N4 C1 C14 C12 167.7(9) . . . . ?
N4 C18 C19 C23 -179.5(10) . . . . ?
N4 C18 C3 C21 179.4(14) . . . . ?
O15 C24 C25 C21 135.6(13) . . . . ?
O15 C24 C25 C23 -43.6(14) . . . . ?
O15 C24 C9 C8 -22.7(14) . . . . ?
O15 C24 C9 C5 154.6(10) . . . . ?
N1 C16 C20 C22 -179.5(9) . . . . ?
N1 C16 C20 C13 0.1(14) . . . . ?
O8 C1 C14 C10 171.9(10) . . . . ?
O8 C1 C14 C12 -9.4(15) . . . . ?
C1 N4 C18 C19 -113.9(12) . . . . ?
C1 N4 C18 C3 68.1(16) . . . . ?
N2 C12 C14 C1 -177.2(8) . . . . ?
N2 C12 C14 C10 1.6(14) . . . . ?
C4 C10 C14 C1 175.8(9) . . . . ?
C4 C10 C14 C12 -2.9(14) . . . . ?
C6 N2 C12 C14 0.1(14) . . . . ?
C6 C4 C10 C14 2.5(14) . . . . ?
C8 C9 C5 C11 2.9(16) . . . . ?
C10 C4 C6 N2 -0.8(14) . . . . ?
C12 N2 C6 C4 -0.5(14) . . . . ?
C16 N1 C2 C7 -1.1(13) . . . . ?
C16 C20 C22 O17 -175.9(10) . . . . ?
C16 C20 C22 N3 6.9(14) . . . . ?
C16 C20 C13 C7 0.7(14) . . . . ?
C18 N4 C1 O8 7.3(17) . . . . ?
C18 N4 C1 C14 -169.7(9) . . . . ?
C18 C19 C23 C25 0.1(18) . . . . ?
N3 C15 C17 C8 178.1(9) . . . . ?
N3 C15 C11 C5 -178.5(10) . . . . ?
C20 C13 C7 C2 -1.6(15) . . . . ?
C22 N3 C15 C17 -171.9(9) . . . . ?
C22 N3 C15 C11 10.9(16) . . . . ?
C22 C20 C13 C7 -179.6(9) . . . . ?
C24 C25 C21 C3 179.1(13) . . . . ?
C24 C25 C23 C19 -179.3(9) . . . . ?
C24 C9 C5 C11 -174.4(10) . . . . ?
C25 C24 C9 C8 160.1(9) . . . . ?
C25 C24 C9 C5 -22.6(14) . . . . ?
C25 C21 C3 C18 0(3) . . . . ?
C13 C20 C22 O17 4.4(13) . . . . ?
C13 C20 C22 N3 -172.7(8) . . . . ?
C13 C7 C2 N1 1.8(15) . . . . ?
C15 N3 C22 O17 -0.5(15) . . . . ?
C15 N3 C22 C20 176.6(8) . . . . ?
C2 N1 C16 C20 0.1(14) . . . . ?
C17 C8 C9 C24 174.6(9) . . . . ?
C17 C8 C9 C5 -2.8(14) . . . . ?
C17 C15 C11 C5 4.3(16) . . . . ?
C9 C8 C17 C15 3.8(15) . . . . ?
C9 C24 C25 C21 -47.1(16) . . . . ?
C9 C24 C25 C23 133.6(10) . . . . ?
C9 C5 C11 C15 -3.7(18) . . . . ?
C19 C18 C3 C21 1(2) . . . . ?
C21 C25 C23 C19 1.4(17) . . . . ?
C11 C15 C17 C8 -4.5(15) . . . . ?
C23 C25 C21 C3 -2(2) . . . . ?
C3 C18 C19 C23 -1.5(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.024 -0.193 0.373 58.6 10.3 '1 H2O'
2 0.024 0.193 0.627 58.6 10.4 '1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2117414'
loop_
_audit_author_name
_audit_author_address
zhangyue
;Bohai university
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H46 Al2 Co2 Mo12 N8 O58, 5(H2 O)'
_chemical_formula_sum            'C50 H56 Al2 Co2 Mo12 N8 O63'
_chemical_formula_weight         3100.12
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.4682(5)
_cell_length_b                   12.4968(5)
_cell_length_c                   14.3152(6)
_cell_angle_alpha                81.7570(10)
_cell_angle_beta                 80.9080(10)
_cell_angle_gamma                75.0090(10)
_cell_volume                     2115.19(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3925
_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    2.236
_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    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_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  0.0235
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         1.449
_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 0.992
_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                7821
_reflns_number_total             10429
_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         0.842
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10429
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.557
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0828
_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
 H1WB-H4WB
 2.1 with sigma of 0.01
 O4W-H4WB
 0.851 with sigma of 0.002
 H4WB-O4W
 0.95 with sigma of 0.002
 H4WA-H18_$1
 2.2 with sigma of 0.001
 H4WB-H1WB
 3.2 with sigma of 0.001
 H18_$1-H4WB
 3.1 with sigma of 0.001
3. Others
 Fixed Sof: O4W(0.5) H4WA(0.5) H4WB(0.5)
4.a Free rotating group:
 O3W(H3WA,H3WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), N3(H3), C1(H1), C6(H6), C12(H12), C14(H14), C18(H18),
 C20(H20), C22(H22), C25(H25), C13(H13), C15(H15), C2(H2A), C5(H5), C21(H21),
 C11(H11), C23(H23), C3(H3A)
;
_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 -0.10991(3) 0.20080(3) 0.50855(3) 0.01326(8) Uani 1 1 d . . . . .
Mo4 Mo -0.06230(3) 0.42433(3) 0.36861(3) 0.01469(8) Uani 1 1 d . . . . .
Mo6 Mo -0.23455(3) 0.66820(3) 0.39999(3) 0.01552(8) Uani 1 1 d . . . . .
Mo3 Mo -0.47542(3) 0.47448(3) 0.72531(3) 0.01772(8) Uani 1 1 d . . . . .
Mo2 Mo -0.43989(3) 0.68912(3) 0.58091(3) 0.01756(9) Uani 1 1 d . . . . .
Mo5 Mo -0.30637(3) 0.22478(3) 0.69205(3) 0.01881(9) Uani 1 1 d . . . . .
Co1 Co 0.18909(4) 0.05985(4) 0.53864(4) 0.01566(12) Uani 1 1 d . . . . .
Al08 Al -0.27310(9) 0.44872(9) 0.54678(9) 0.0125(2) Uani 1 1 d . . . . .
O7 O -0.2570(2) 0.5928(2) 0.55574(19) 0.0143(6) Uani 1 1 d . . . . .
O4 O -0.1066(2) 0.2841(2) 0.38738(19) 0.0160(6) Uani 1 1 d . . . . .
O6 O -0.0859(2) 0.5735(2) 0.4027(2) 0.0191(6) Uani 1 1 d . . . . .
O8 O -0.4292(2) 0.5128(2) 0.5674(2) 0.0177(6) Uani 1 1 d . . . . .
O10 O -0.2518(2) 0.4904(2) 0.41232(19) 0.0131(6) Uani 1 1 d . . . . .
O12 O -0.2873(2) 0.4032(2) 0.6804(2) 0.0167(6) Uani 1 1 d . . . . .
O14 O -0.1506(2) 0.1950(2) 0.6439(2) 0.0198(6) Uani 1 1 d . . . . .
O1W O 0.2387(2) 0.0915(2) 0.3944(2) 0.0255(7) Uani 1 1 d . . . . .
H1WA H 0.272094 0.028580 0.368738 0.038 Uiso 1 1 d R U . . .
H1WB H 0.292687 0.128390 0.382653 0.038 Uiso 1 1 d DR U . . .
O18 O -0.2859(2) 0.3049(2) 0.53380(19) 0.0141(6) Uani 1 1 d . . . . .
O20 O -0.1131(2) 0.3831(2) 0.52896(19) 0.0146(6) Uani 1 1 d . . . . .
O22 O -0.3952(2) 0.6942(2) 0.4421(2) 0.0192(6) Uani 1 1 d . . . . .
O2 O -0.1571(2) 0.0909(2) 0.4850(2) 0.0220(7) Uani 1 1 d . . . . .
O26 O 0.0771(2) 0.3799(2) 0.3770(2) 0.0260(7) Uani 1 1 d . . . . .
O28 O -0.0726(2) 0.4505(2) 0.2502(2) 0.0246(7) Uani 1 1 d . . . . .
O30 O -0.4386(2) 0.6155(2) 0.7081(2) 0.0224(7) Uani 1 1 d . . . . .
O32 O -0.4575(3) 0.4440(3) 0.8424(2) 0.0269(7) Uani 1 1 d . . . . .
O15 O -0.5817(2) 0.7381(2) 0.5746(2) 0.0227(7) Uani 1 1 d . . . . .
O1 O 0.0314(2) 0.1483(2) 0.5126(2) 0.0216(7) Uani 1 1 d . . . . .
O9 O -0.4560(2) 0.3238(2) 0.6919(2) 0.0220(7) Uani 1 1 d . . . . .
O16 O -0.3965(2) 0.8010(2) 0.6000(2) 0.0263(7) Uani 1 1 d . . . . .
O5 O -0.2430(3) 0.6919(2) 0.2815(2) 0.0268(7) Uani 1 1 d . . . . .
O21 O -0.6189(2) 0.5137(2) 0.7251(2) 0.0232(7) Uani 1 1 d . . . . .
O11 O -0.2945(3) 0.2006(3) 0.8091(2) 0.0398(9) Uani 1 1 d . . . . .
O2W O 0.3516(2) -0.0202(3) 0.5556(3) 0.0343(8) Uani 1 1 d . . . . .
H2WA H 0.373733 0.009884 0.596200 0.051 Uiso 1 1 d R U . . .
H2WB H 0.354095 -0.086567 0.580801 0.051 Uiso 1 1 d R U . . .
O3 O -0.2135(2) 0.7875(2) 0.4327(2) 0.0229(7) Uani 1 1 d . . . . .
O25 O -0.3416(3) 0.1116(3) 0.6629(3) 0.0396(9) Uani 1 1 d . . . . .
N1 N 0.1265(3) 0.0341(3) 0.6820(3) 0.0210(8) Uani 1 1 d . . . . .
O13 O 0.5560(3) 0.1259(3) 1.2289(3) 0.0416(9) Uani 1 1 d . . . . .
O27 O 0.1432(3) 0.0804(3) 1.0012(3) 0.0451(10) Uani 1 1 d . . . . .
N4 N 0.2834(3) 0.1216(3) 0.8928(3) 0.0308(9) Uani 1 1 d . . . . .
H4 H 0.304298 0.134212 0.832891 0.037 Uiso 1 1 calc R U . . .
N2 N 0.9808(3) 0.3105(3) 1.0767(3) 0.0350(10) Uani 1 1 d . . . . .
H2 H 1.006998 0.311741 1.128500 0.042 Uiso 1 1 calc R U . . .
O3W O 0.4376(3) 0.0816(4) 0.6736(4) 0.0688(14) Uani 1 1 d G . . . .
H3WA H 0.490676 0.030672 0.694547 0.103 Uiso 1 1 d G U . . .
H3WB H 0.468507 0.133755 0.647918 0.103 Uiso 1 1 d G U . . .
N3 N 1.2812(3) 0.4672(3) 0.9210(3) 0.0388(11) Uani 1 1 d . . . . .
H3 H 1.313804 0.490232 0.867190 0.047 Uiso 1 1 calc R U . . .
O29 O 1.0161(4) 0.3446(4) 0.9172(3) 0.0649(13) Uani 1 1 d . . . . .
O5W O -0.0961(4) 0.3639(4) 0.7568(3) 0.0676(14) Uani 1 1 d G . . . .
H5WA H -0.093125 0.295111 0.757174 0.101 Uiso 1 1 d G U . . .
H5WB H -0.051614 0.368799 0.794408 0.101 Uiso 1 1 d G U . . .
C1 C 0.4987(4) 0.2149(4) 0.9859(3) 0.0291(11) Uani 1 1 d . . . . .
H1 H 0.545610 0.262937 0.965447 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8814(4) 0.2726(4) 1.0872(3) 0.0261(10) Uani 1 1 d . . . . .
C6 C 0.1756(3) 0.0632(3) 0.7487(3) 0.0218(9) Uani 1 1 d . . . . .
H6 H 0.243853 0.082135 0.730510 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5024(4) 0.1571(4) 1.0761(3) 0.0246(10) Uani 1 1 d . . . . .
C10 C 0.6804(4) 0.2055(3) 1.1189(3) 0.0246(10) Uani 1 1 d . . . . .
C12 C 0.0291(4) 0.0060(4) 0.7091(3) 0.0246(10) Uani 1 1 d . . . . .
H12 H -0.004222 -0.016359 0.663924 0.030 Uiso 1 1 calc R U . . .
C14 C 0.4265(4) 0.2029(4) 0.9253(4) 0.0293(11) Uani 1 1 d . . . . .
H14 H 0.427360 0.240320 0.864299 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5777(4) 0.1618(4) 1.1460(3) 0.0258(10) Uani 1 1 d . . . . .
C18 C -0.0234(4) 0.0085(4) 0.7997(4) 0.0352(12) Uani 1 1 d . . . . .
H18 H -0.091698 -0.010854 0.815878 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8221(4) 0.2685(4) 1.1770(3) 0.0329(12) Uani 1 1 d . . . . .
H20 H 0.849484 0.288087 1.227274 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7224(4) 0.2355(4) 1.1933(3) 0.0279(10) Uani 1 1 d . . . . .
H22 H 0.683171 0.233429 1.254157 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3532(4) 0.1344(4) 0.9568(3) 0.0256(10) Uani 1 1 d . . . . .
C25 C 0.4287(4) 0.0878(4) 1.1055(3) 0.0319(11) Uani 1 1 d . . . . .
H25 H 0.429147 0.048475 1.165749 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7421(4) 0.2063(4) 1.0298(3) 0.0298(11) Uani 1 1 d . . . . .
H13 H 0.716619 0.183175 0.980199 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1852(4) 0.0905(4) 0.9194(3) 0.0293(11) Uani 1 1 d . . . . .
C15 C 1.1949(4) 0.4239(4) 0.9214(4) 0.0308(11) Uani 1 1 d . . . . .
H15 H 1.171592 0.418346 0.864027 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8412(4) 0.2410(4) 1.0127(3) 0.0318(11) Uani 1 1 d . . . . .
H2A H 0.880463 0.243057 0.951830 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1296(4) 0.0660(4) 0.8416(3) 0.0241(10) Uani 1 1 d . . . . .
C9 C 1.0386(4) 0.3445(4) 0.9968(4) 0.0304(11) Uani 1 1 d . . . . .
C19 C 1.1391(4) 0.3870(4) 1.0057(3) 0.0284(10) Uani 1 1 d . . . . .
C5 C 0.3556(4) 0.0765(4) 1.0471(3) 0.0318(11) Uani 1 1 d . . . . .
H5 H 0.307549 0.029712 1.068212 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0263(4) 0.0402(4) 0.8672(4) 0.0340(12) Uani 1 1 d . . . . .
H21 H -0.008991 0.044286 0.929314 0.041 Uiso 1 1 calc R U . . .
C11 C 1.3203(4) 0.4769(5) 1.0009(5) 0.0462(15) Uani 1 1 d . . . . .
H11 H 1.380358 0.509072 0.997983 0.055 Uiso 1 1 calc R U . . .
C23 C 1.1784(5) 0.3941(5) 1.0889(4) 0.0510(16) Uani 1 1 d . . . . .
H23 H 1.143162 0.369076 1.147074 0.061 Uiso 1 1 calc R U . . .
C3 C 1.2703(5) 0.4386(5) 1.0861(5) 0.0581(18) Uani 1 1 d . . . . .
H3A H 1.297505 0.442091 1.142209 0.070 Uiso 1 1 calc R U . . .
O4W O 0.1164(7) 0.1988(5) 0.2356(5) 0.055(2) Uani 0.5 1 d DG . P A 1
H4WA H 0.137297 0.133856 0.256128 0.083 Uiso 0.5 1 d DG U P A 1
H4WB H 0.070242 0.221704 0.283129 0.083 Uiso 0.5 1 d DG 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
Mo1 O4 1.891(3) . ?
Mo1 O14 1.919(3) . ?
Mo1 O18 2.246(3) . ?
Mo1 O20 2.328(2) . ?
Mo1 O2 1.720(3) . ?
Mo1 O1 1.721(3) . ?
Mo4 O4 1.941(3) . ?
Mo4 O6 1.932(3) . ?
Mo4 O10 2.308(3) . ?
Mo4 O20 2.304(3) . ?
Mo4 O26 1.700(3) . ?
Mo4 O28 1.699(3) . ?
Mo6 O7 2.297(3) . ?
Mo6 O6 1.926(3) . ?
Mo6 O10 2.267(2) . ?
Mo6 O22 1.955(3) . ?
Mo6 O5 1.696(3) . ?
Mo6 O3 1.719(3) . ?
Mo3 O8 2.257(3) . ?
Mo3 O12 2.305(3) . ?
Mo3 O30 1.906(3) . ?
Mo3 O32 1.702(3) . ?
Mo3 O9 1.954(3) . ?
Mo3 O21 1.729(3) . ?
Mo2 O7 2.286(3) . ?
Mo2 O8 2.208(3) . ?
Mo2 O22 1.973(3) . ?
Mo2 O30 1.919(3) . ?
Mo2 O15 1.728(3) . ?
Mo2 O16 1.694(3) . ?
Mo5 O12 2.282(3) . ?
Mo5 O14 1.914(3) . ?
Mo5 O18 2.345(3) . ?
Mo5 O9 1.954(3) . ?
Mo5 O11 1.682(3) . ?
Mo5 O25 1.708(3) . ?
Co1 O1W 2.072(3) . ?
Co1 O2 2.107(3) 2_556 ?
Co1 O1 2.053(3) . ?
Co1 O2W 2.050(3) . ?
Co1 O3 2.113(3) 2_566 ?
Co1 N1 2.088(4) . ?
Al08 O7 1.887(3) . ?
Al08 O8 1.897(3) . ?
Al08 O10 1.916(3) . ?
Al08 O12 1.910(3) . ?
Al08 O18 1.882(3) . ?
Al08 O20 1.941(3) . ?
O1W H1WA 0.8894 . ?
O1W H1WB 0.8921 . ?
O2W H2WA 0.8505 . ?
O2W H2WB 0.8503 . ?
N1 C6 1.348(5) . ?
N1 C12 1.334(5) . ?
O13 C16 1.222(5) . ?
O27 C7 1.208(6) . ?
N4 H4 0.8600 . ?
N4 C24 1.411(5) . ?
N4 C7 1.361(6) . ?
N2 H2 0.8600 . ?
N2 C4 1.417(5) . ?
N2 C9 1.329(6) . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8509 . ?
N3 H3 0.8600 . ?
N3 C15 1.323(6) . ?
N3 C11 1.344(7) . ?
O29 C9 1.215(6) . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8500 . ?
C1 H1 0.9300 . ?
C1 C8 1.387(6) . ?
C1 C14 1.392(6) . ?
C4 C20 1.380(6) . ?
C4 C2 1.392(6) . ?
C6 H6 0.9300 . ?
C6 C17 1.365(6) . ?
C8 C16 1.493(6) . ?
C8 C25 1.399(6) . ?
C10 C16 1.494(6) . ?
C10 C22 1.393(6) . ?
C10 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C18 1.358(6) . ?
C14 H14 0.9300 . ?
C14 C24 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C21 1.380(6) . ?
C20 H20 0.9300 . ?
C20 C22 1.384(6) . ?
C22 H22 0.9300 . ?
C24 C5 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C5 1.374(6) . ?
C13 H13 0.9300 . ?
C13 C2 1.388(6) . ?
C7 C17 1.505(6) . ?
C15 H15 0.9300 . ?
C15 C19 1.376(6) . ?
C2 H2A 0.9300 . ?
C17 C21 1.388(6) . ?
C9 C19 1.510(6) . ?
C19 C23 1.380(7) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C3 1.362(8) . ?
C23 H23 0.9300 . ?
C23 C3 1.391(7) . ?
C3 H3A 0.9300 . ?
O4W H4WA 0.8119 . ?
O4W H4WB 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
O4 Mo1 O14 149.75(11) . . ?
O4 Mo1 O18 84.66(11) . . ?
O4 Mo1 O20 71.91(10) . . ?
O14 Mo1 O18 73.20(11) . . ?
O14 Mo1 O20 80.77(11) . . ?
O18 Mo1 O20 68.45(9) . . ?
O2 Mo1 O4 100.49(13) . . ?
O2 Mo1 O14 100.35(13) . . ?
O2 Mo1 O18 91.28(11) . . ?
O2 Mo1 O20 158.63(11) . . ?
O2 Mo1 O1 104.86(13) . . ?
O1 Mo1 O4 99.82(13) . . ?
O1 Mo1 O14 95.73(13) . . ?
O1 Mo1 O18 162.01(11) . . ?
O1 Mo1 O20 96.20(11) . . ?
O4 Mo4 O10 81.01(10) . . ?
O4 Mo4 O20 71.67(10) . . ?
O6 Mo4 O4 148.92(12) . . ?
O6 Mo4 O10 72.35(10) . . ?
O6 Mo4 O20 83.50(11) . . ?
O20 Mo4 O10 67.97(9) . . ?
O26 Mo4 O4 101.40(13) . . ?
O26 Mo4 O6 98.52(13) . . ?
O26 Mo4 O10 160.01(12) . . ?
O26 Mo4 O20 93.72(13) . . ?
O28 Mo4 O4 96.36(13) . . ?
O28 Mo4 O6 101.04(13) . . ?
O28 Mo4 O10 93.89(12) . . ?
O28 Mo4 O20 159.25(12) . . ?
O28 Mo4 O26 105.46(15) . . ?
O6 Mo6 O7 82.39(11) . . ?
O6 Mo6 O10 73.40(10) . . ?
O6 Mo6 O22 149.37(12) . . ?
O10 Mo6 O7 68.08(9) . . ?
O22 Mo6 O7 72.44(10) . . ?
O22 Mo6 O10 81.04(10) . . ?
O5 Mo6 O7 160.32(12) . . ?
O5 Mo6 O6 101.41(13) . . ?
O5 Mo6 O10 94.28(12) . . ?
O5 Mo6 O22 97.00(14) . . ?
O5 Mo6 O3 106.42(14) . . ?
O3 Mo6 O7 91.75(12) . . ?
O3 Mo6 O6 99.70(12) . . ?
O3 Mo6 O10 159.17(12) . . ?
O3 Mo6 O22 98.27(12) . . ?
O8 Mo3 O12 68.79(10) . . ?
O30 Mo3 O8 73.67(11) . . ?
O30 Mo3 O12 85.33(11) . . ?
O30 Mo3 O9 152.38(13) . . ?
O32 Mo3 O8 158.02(12) . . ?
O32 Mo3 O12 91.13(13) . . ?
O32 Mo3 O30 96.63(13) . . ?
O32 Mo3 O9 99.39(14) . . ?
O32 Mo3 O21 104.60(15) . . ?
O9 Mo3 O8 83.29(11) . . ?
O9 Mo3 O12 72.05(10) . . ?
O21 Mo3 O8 96.76(12) . . ?
O21 Mo3 O12 161.78(12) . . ?
O21 Mo3 O30 101.61(13) . . ?
O21 Mo3 O9 95.95(12) . . ?
O8 Mo2 O7 69.65(9) . . ?
O22 Mo2 O7 72.37(10) . . ?
O22 Mo2 O8 82.45(11) . . ?
O30 Mo2 O7 85.71(11) . . ?
O30 Mo2 O8 74.61(11) . . ?
O30 Mo2 O22 152.69(12) . . ?
O15 Mo2 O7 162.86(11) . . ?
O15 Mo2 O8 97.14(11) . . ?
O15 Mo2 O22 95.63(13) . . ?
O15 Mo2 O30 101.66(13) . . ?
O16 Mo2 O7 89.14(12) . . ?
O16 Mo2 O8 157.60(12) . . ?
O16 Mo2 O22 98.34(13) . . ?
O16 Mo2 O30 97.38(14) . . ?
O16 Mo2 O15 105.02(14) . . ?
O12 Mo5 O18 67.60(9) . . ?
O14 Mo5 O12 82.72(10) . . ?
O14 Mo5 O18 70.99(10) . . ?
O14 Mo5 O9 148.88(12) . . ?
O9 Mo5 O12 72.57(10) . . ?
O9 Mo5 O18 82.08(11) . . ?
O11 Mo5 O12 93.72(14) . . ?
O11 Mo5 O14 98.62(15) . . ?
O11 Mo5 O18 159.23(14) . . ?
O11 Mo5 O9 101.53(14) . . ?
O11 Mo5 O25 106.23(18) . . ?
O25 Mo5 O12 158.74(15) . . ?
O25 Mo5 O14 101.04(13) . . ?
O25 Mo5 O18 93.61(14) . . ?
O25 Mo5 O9 95.82(14) . . ?
O1W Co1 O2 89.99(11) . 2_556 ?
O1W Co1 O3 92.20(11) . 2_566 ?
O1W Co1 N1 175.58(13) . . ?
O2 Co1 O3 177.06(12) 2_556 2_566 ?
O1 Co1 O1W 86.99(12) . . ?
O1 Co1 O2 92.00(11) . 2_556 ?
O1 Co1 O3 86.16(11) . 2_566 ?
O1 Co1 N1 88.60(13) . . ?
O2W Co1 O1W 88.95(13) . . ?
O2W Co1 O2 90.39(12) . 2_556 ?
O2W Co1 O1 175.29(13) . . ?
O2W Co1 O3 91.61(12) . 2_566 ?
O2W Co1 N1 95.47(14) . . ?
N1 Co1 O2 89.88(13) . 2_556 ?
N1 Co1 O3 87.79(12) . 2_566 ?
O7 Al08 O8 85.45(12) . . ?
O7 Al08 O10 84.41(12) . . ?
O7 Al08 O12 96.17(12) . . ?
O7 Al08 O20 94.22(12) . . ?
O8 Al08 O10 97.42(13) . . ?
O8 Al08 O12 85.22(13) . . ?
O8 Al08 O20 178.62(13) . . ?
O10 Al08 O20 83.88(12) . . ?
O12 Al08 O10 177.34(13) . . ?
O12 Al08 O20 93.48(12) . . ?
O18 Al08 O7 178.01(14) . . ?
O18 Al08 O8 95.77(12) . . ?
O18 Al08 O10 93.86(12) . . ?
O18 Al08 O12 85.51(12) . . ?
O18 Al08 O20 84.60(11) . . ?
Mo2 O7 Mo6 93.19(10) . . ?
Al08 O7 Mo6 103.66(12) . . ?
Al08 O7 Mo2 101.19(11) . . ?
Mo1 O4 Mo4 120.29(13) . . ?
Mo6 O6 Mo4 116.85(13) . . ?
Mo2 O8 Mo3 92.49(10) . . ?
Al08 O8 Mo3 104.10(13) . . ?
Al08 O8 Mo2 103.72(12) . . ?
Mo6 O10 Mo4 91.86(9) . . ?
Al08 O10 Mo4 104.41(12) . . ?
Al08 O10 Mo6 103.81(11) . . ?
Mo5 O12 Mo3 93.22(10) . . ?
Al08 O12 Mo3 101.89(12) . . ?
Al08 O12 Mo5 104.15(12) . . ?
Mo5 O14 Mo1 118.07(14) . . ?
Co1 O1W H1WA 111.0 . . ?
Co1 O1W H1WB 112.5 . . ?
H1WA O1W H1WB 101.9 . . ?
Mo1 O18 Mo5 91.40(9) . . ?
Al08 O18 Mo1 105.94(12) . . ?
Al08 O18 Mo5 102.73(12) . . ?
Mo4 O20 Mo1 91.71(9) . . ?
Al08 O20 Mo1 100.99(11) . . ?
Al08 O20 Mo4 103.72(12) . . ?
Mo6 O22 Mo2 115.90(13) . . ?
Mo1 O2 Co1 170.58(17) . 2_556 ?
Mo3 O30 Mo2 114.90(14) . . ?
Mo1 O1 Co1 167.62(18) . . ?
Mo3 O9 Mo5 117.10(14) . . ?
Co1 O2W H2WA 109.3 . . ?
Co1 O2W H2WB 109.2 . . ?
H2WA O2W H2WB 104.4 . . ?
Mo6 O3 Co1 175.28(18) . 2_566 ?
C6 N1 Co1 119.4(3) . . ?
C12 N1 Co1 121.7(3) . . ?
C12 N1 C6 118.0(4) . . ?
C24 N4 H4 117.8 . . ?
C7 N4 H4 117.8 . . ?
C7 N4 C24 124.3(4) . . ?
C4 N2 H2 115.9 . . ?
C9 N2 H2 115.9 . . ?
C9 N2 C4 128.1(4) . . ?
H3WA O3W H3WB 104.5 . . ?
C15 N3 H3 118.5 . . ?
C15 N3 C11 123.0(5) . . ?
C11 N3 H3 118.5 . . ?
H5WA O5W H5WB 107.3 . . ?
C8 C1 H1 119.2 . . ?
C8 C1 C14 121.7(4) . . ?
C14 C1 H1 119.2 . . ?
C20 C4 N2 116.8(4) . . ?
C20 C4 C2 119.3(4) . . ?
C2 C4 N2 123.8(4) . . ?
N1 C6 H6 118.5 . . ?
N1 C6 C17 122.9(4) . . ?
C17 C6 H6 118.5 . . ?
C1 C8 C16 126.2(4) . . ?
C1 C8 C25 117.6(4) . . ?
C25 C8 C16 116.2(4) . . ?
C22 C10 C16 115.8(4) . . ?
C13 C10 C16 125.3(4) . . ?
C13 C10 C22 118.5(4) . . ?
N1 C12 H12 118.6 . . ?
N1 C12 C18 122.9(4) . . ?
C18 C12 H12 118.6 . . ?
C1 C14 H14 120.3 . . ?
C24 C14 C1 119.5(4) . . ?
C24 C14 H14 120.3 . . ?
O13 C16 C8 118.6(4) . . ?
O13 C16 C10 118.2(4) . . ?
C8 C16 C10 123.1(4) . . ?
C12 C18 H18 120.6 . . ?
C12 C18 C21 118.8(4) . . ?
C21 C18 H18 120.6 . . ?
C4 C20 H20 119.6 . . ?
C4 C20 C22 120.8(4) . . ?
C22 C20 H20 119.6 . . ?
C10 C22 H22 119.8 . . ?
C20 C22 C10 120.4(4) . . ?
C20 C22 H22 119.8 . . ?
C14 C24 N4 118.0(4) . . ?
C5 C24 N4 122.4(4) . . ?
C5 C24 C14 119.4(4) . . ?
C8 C25 H25 119.3 . . ?
C5 C25 C8 121.4(5) . . ?
C5 C25 H25 119.3 . . ?
C10 C13 H13 119.3 . . ?
C10 C13 C2 121.4(4) . . ?
C2 C13 H13 119.3 . . ?
O27 C7 N4 123.2(4) . . ?
O27 C7 C17 119.9(4) . . ?
N4 C7 C17 116.9(4) . . ?
N3 C15 H15 119.6 . . ?
N3 C15 C19 120.7(5) . . ?
C19 C15 H15 119.6 . . ?
C4 C2 H2A 120.2 . . ?
C13 C2 C4 119.6(5) . . ?
C13 C2 H2A 120.2 . . ?
C6 C17 C7 124.6(4) . . ?
C6 C17 C21 117.9(4) . . ?
C21 C17 C7 117.5(4) . . ?
N2 C9 C19 117.5(4) . . ?
O29 C9 N2 124.8(5) . . ?
O29 C9 C19 117.7(5) . . ?
C15 C19 C9 115.6(4) . . ?
C15 C19 C23 117.6(5) . . ?
C23 C19 C9 126.8(5) . . ?
C24 C5 H5 119.8 . . ?
C25 C5 C24 120.4(4) . . ?
C25 C5 H5 119.8 . . ?
C18 C21 C17 119.4(5) . . ?
C18 C21 H21 120.3 . . ?
C17 C21 H21 120.3 . . ?
N3 C11 H11 120.7 . . ?
N3 C11 C3 118.7(5) . . ?
C3 C11 H11 120.7 . . ?
C19 C23 H23 119.8 . . ?
C19 C23 C3 120.3(5) . . ?
C3 C23 H23 119.8 . . ?
C11 C3 C23 119.6(6) . . ?
C11 C3 H3A 120.2 . . ?
C23 C3 H3A 120.2 . . ?
H4WA O4W H4WB 99.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C6 C17 169.1(3) . . . . ?
Co1 N1 C12 C18 -167.6(4) . . . . ?
O7 Al08 O8 Mo3 -95.97(13) . . . . ?
O7 Al08 O8 Mo2 0.19(13) . . . . ?
O4 Mo1 O1 Co1 -157.8(8) . . . . ?
O8 Al08 O7 Mo6 -96.29(12) . . . . ?
O8 Al08 O7 Mo2 -0.18(12) . . . . ?
O8 Al08 O18 Mo1 -179.60(13) . . . . ?
O8 Al08 O18 Mo5 -84.40(13) . . . . ?
O10 Al08 O7 Mo6 1.64(11) . . . . ?
O10 Al08 O7 Mo2 97.74(12) . . . . ?
O10 Al08 O8 Mo3 -179.72(11) . . . . ?
O10 Al08 O8 Mo2 -83.56(13) . . . . ?
O10 Al08 O18 Mo1 82.53(13) . . . . ?
O10 Al08 O18 Mo5 177.73(11) . . . . ?
O12 Al08 O7 Mo6 179.03(11) . . . . ?
O12 Al08 O7 Mo2 -84.86(12) . . . . ?
O12 Al08 O8 Mo3 0.62(12) . . . . ?
O12 Al08 O8 Mo2 96.78(13) . . . . ?
O12 Al08 O18 Mo1 -94.88(13) . . . . ?
O12 Al08 O18 Mo5 0.32(11) . . . . ?
O14 Mo1 O4 Mo4 45.6(3) . . . . ?
O14 Mo1 O1 Co1 48.2(8) . . . . ?
O18 Mo1 O4 Mo4 88.13(15) . . . . ?
O18 Mo1 O1 Co1 99.1(8) . . . . ?
O18 Al08 O8 Mo3 85.61(13) . . . . ?
O18 Al08 O8 Mo2 -178.23(13) . . . . ?
O20 Mo1 O4 Mo4 19.09(13) . . . . ?
O20 Mo1 O1 Co1 129.6(8) . . . . ?
O20 Al08 O7 Mo6 85.06(12) . . . . ?
O20 Al08 O7 Mo2 -178.83(12) . . . . ?
O20 Al08 O18 Mo1 -0.94(13) . . . . ?
O20 Al08 O18 Mo5 94.26(12) . . . . ?
O2 Mo1 O4 Mo4 178.45(15) . . . . ?
O2 Mo1 O1 Co1 -54.1(8) . . . . ?
O1 Mo1 O4 Mo4 -74.28(17) . . . . ?
N1 C6 C17 C7 175.7(4) . . . . ?
N1 C6 C17 C21 -1.6(7) . . . . ?
N1 C12 C18 C21 -0.8(7) . . . . ?
O27 C7 C17 C6 -172.7(5) . . . . ?
O27 C7 C17 C21 4.7(7) . . . . ?
N4 C24 C5 C25 177.0(4) . . . . ?
N4 C7 C17 C6 6.1(7) . . . . ?
N4 C7 C17 C21 -176.5(4) . . . . ?
N2 C4 C20 C22 178.2(4) . . . . ?
N2 C4 C2 C13 -179.2(5) . . . . ?
N2 C9 C19 C15 -178.4(4) . . . . ?
N2 C9 C19 C23 0.3(8) . . . . ?
N3 C15 C19 C9 177.1(4) . . . . ?
N3 C15 C19 C23 -1.7(7) . . . . ?
N3 C11 C3 C23 -2.1(9) . . . . ?
O29 C9 C19 C15 1.0(7) . . . . ?
O29 C9 C19 C23 179.8(5) . . . . ?
C1 C8 C16 O13 164.6(5) . . . . ?
C1 C8 C16 C10 -17.2(7) . . . . ?
C1 C8 C25 C5 0.4(7) . . . . ?
C1 C14 C24 N4 -178.3(4) . . . . ?
C1 C14 C24 C5 -2.0(7) . . . . ?
C4 N2 C9 O29 -2.7(9) . . . . ?
C4 N2 C9 C19 176.7(4) . . . . ?
C4 C20 C22 C10 0.3(7) . . . . ?
C6 N1 C12 C18 1.9(6) . . . . ?
C6 C17 C21 C18 2.7(7) . . . . ?
C8 C1 C14 C24 2.4(7) . . . . ?
C8 C25 C5 C24 -0.1(8) . . . . ?
C10 C13 C2 C4 1.9(7) . . . . ?
C12 N1 C6 C17 -0.7(6) . . . . ?
C12 C18 C21 C17 -1.6(7) . . . . ?
C14 C1 C8 C16 178.7(4) . . . . ?
C14 C1 C8 C25 -1.5(7) . . . . ?
C14 C24 C5 C25 0.9(7) . . . . ?
C16 C8 C25 C5 -179.8(4) . . . . ?
C16 C10 C22 C20 174.8(4) . . . . ?
C16 C10 C13 C2 -175.2(4) . . . . ?
C20 C4 C2 C13 0.3(7) . . . . ?
C22 C10 C16 O13 -20.4(6) . . . . ?
C22 C10 C16 C8 161.4(4) . . . . ?
C22 C10 C13 C2 -2.9(7) . . . . ?
C24 N4 C7 O27 6.8(8) . . . . ?
C24 N4 C7 C17 -172.0(4) . . . . ?
C25 C8 C16 O13 -15.2(6) . . . . ?
C25 C8 C16 C10 163.0(4) . . . . ?
C13 C10 C16 O13 152.1(5) . . . . ?
C13 C10 C16 C8 -26.1(7) . . . . ?
C13 C10 C22 C20 1.8(7) . . . . ?
C7 N4 C24 C14 -157.1(5) . . . . ?
C7 N4 C24 C5 26.8(7) . . . . ?
C7 C17 C21 C18 -174.8(4) . . . . ?
C15 N3 C11 C3 1.2(8) . . . . ?
C15 C19 C23 C3 0.8(8) . . . . ?
C2 C4 C20 C22 -1.3(7) . . . . ?
C9 N2 C4 C20 -164.2(5) . . . . ?
C9 N2 C4 C2 15.2(8) . . . . ?
C9 C19 C23 C3 -177.9(5) . . . . ?
C19 C23 C3 C11 1.1(10) . . . . ?
C11 N3 C15 C19 0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
