#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:37:47 +0300 (Sat, 14 May 2022) $
#$Revision: 275419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244927.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244927
loop_
_publ_author_name
'Lu, Jun-Jun'
'Liang, Ju-Ju'
'Lin, Hong-Yan'
'Liu, Qian-Qian'
'Cui, Zi-Wei'
'Wang, Xiu-Li'
_publ_section_title
;
 Four Anderson-type [TeMo6O24]6−-based metal--organic complexes
 with a new bis(pyrimidine)-bis(amide): multifunctional electrochemical
 and adsorption performances
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00504B
_journal_year                    2022
_chemical_formula_moiety         'C32 H36 Co2 Mo6 N12 O34 Te, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Co2 Mo6 N12 O38 Te'
_chemical_formula_weight         2025.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-11 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                76.9070(10)
_cell_angle_beta                 84.5110(10)
_cell_angle_gamma                71.7590(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7287(5)
_cell_length_b                   10.5188(6)
_cell_length_c                   16.3288(9)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1386.38(14)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10346
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_min         2.084
_diffrn_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
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+0.8091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5590
_reflns_number_total             6899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00504b2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7244927
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5WA-H2WB_$1
 2.6 with sigma of 0.02
 H4WA-H5WA
 2.2 with sigma of 0.02
 H3WA-H4WA
 2.4 with sigma of 0.02
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C1(H1), C16(H16), C10(H10), C2(H2), C15(H15), C8(H8), C7(H7),
 C3(H3), C14(H14), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 1.000000 0.000000 0.01229(6) Uani 1 2 d S . P . .
Mo1 Mo 0.69242(3) 0.90920(3) 0.17583(2) 0.01483(6) Uani 1 1 d . . . . .
Mo3 Mo 0.22088(3) 1.29872(3) -0.04048(2) 0.01541(6) Uani 1 1 d . . . . .
Mo2 Mo 0.41555(3) 1.20549(3) 0.13394(2) 0.01638(7) Uani 1 1 d . . . . .
Co1 Co 1.11933(5) 0.74752(4) 0.13345(3) 0.01908(10) Uani 1 1 d D . . . .
O13 O 0.2796(2) 1.0695(2) -0.03382(13) 0.0150(4) Uani 1 1 d . . . . .
O14 O 0.4464(2) 0.9873(2) 0.11864(12) 0.0152(4) Uani 1 1 d . . . . .
O12 O 0.3151(3) 1.2643(2) -0.15176(13) 0.0181(4) Uani 1 1 d . . . . .
O5 O 0.5187(2) 0.8112(2) 0.00260(13) 0.0152(4) Uani 1 1 d . . . . .
O15 O 0.6407(2) 1.1030(2) 0.15272(13) 0.0182(4) Uani 1 1 d . . . . .
O11 O 0.2127(3) 1.2517(2) 0.07846(13) 0.0204(5) Uani 1 1 d . . . . .
O9 O 0.0226(2) 1.3247(2) -0.06402(13) 0.0204(5) Uani 1 1 d . . . . .
O1 O 0.9001(3) 0.8670(2) 0.18051(14) 0.0231(5) Uani 1 1 d . . . . .
O3W O 1.2270(3) 0.8481(2) 0.19785(16) 0.0308(6) Uani 1 1 d . . . . .
H3WA H 1.154873 0.916557 0.211221 0.046 Uiso 1 1 d DR U . . .
H3WB H 1.291043 0.882863 0.164351 0.046 Uiso 1 1 d R U . . .
O7 O 0.4423(3) 1.3643(2) 0.11490(15) 0.0278(5) Uani 1 1 d . . . . .
O2W O 1.1202(3) 0.8838(2) 0.02143(15) 0.0323(6) Uani 1 1 d . . . . .
H2WA H 1.216583 0.843889 0.040452 0.048 Uiso 1 1 d R U . . .
H2WB H 1.111809 0.839615 -0.015501 0.048 Uiso 1 1 d R U . . .
O6 O 0.3401(3) 1.1760(2) 0.23428(14) 0.0258(5) Uani 1 1 d . . . . .
O8 O 0.2476(3) 1.4562(2) -0.05832(15) 0.0286(5) Uani 1 1 d . . . . .
O1W O 1.3474(3) 0.6396(2) 0.09885(18) 0.0337(6) Uani 1 1 d G . . . .
H1WA H 1.379841 0.553893 0.100914 0.051 Uiso 1 1 d DG U . . .
H1WB H 1.404733 0.672022 0.059723 0.051 Uiso 1 1 d DG U . . .
O4 O 0.6199(3) 0.8756(2) 0.27582(14) 0.0269(5) Uani 1 1 d . . . . .
N1 N 1.0863(3) 0.5919(3) 0.23709(17) 0.0226(6) Uani 1 1 d . . . . .
N5 N 0.8869(3) 0.2164(3) 0.40069(18) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.918701 0.208721 0.350054 0.031 Uiso 1 1 calc R U . . .
N4 N 0.4206(4) -0.5679(3) 0.73586(18) 0.0283(6) Uani 1 1 d . . . . .
N2 N 1.0123(3) 0.3870(3) 0.28318(18) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.6490(4) -0.3303(3) 0.48579(17) 0.0470(8) Uani 1 1 d . . . . .
N6 N 0.6292(4) -0.1961(3) 0.58057(18) 0.0290(7) Uani 1 1 d . . . . .
H6 H 0.597791 -0.189461 0.631407 0.035 Uiso 1 1 calc R U . . .
O2 O 0.8707(4) 0.3498(3) 0.49499(17) 0.0481(8) Uani 1 1 d . . . . .
N3 N 0.4754(4) -0.3574(3) 0.69098(19) 0.0314(7) Uani 1 1 d . . . . .
C1 C 1.0670(4) 0.4758(3) 0.2262(2) 0.0252(7) Uani 1 1 d . . . . .
H1 H 1.094741 0.454911 0.173281 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6927(4) -0.0921(3) 0.5330(2) 0.0248(7) Uani 1 1 d . . . . .
C16 C 0.4150(5) -0.4436(4) 0.7458(2) 0.0337(8) Uani 1 1 d . . . . .
H16 H 0.365273 -0.416124 0.794576 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9730(4) 0.4184(3) 0.3585(2) 0.0236(7) Uani 1 1 d . . . . .
C13 C 0.5448(4) -0.3988(3) 0.6214(2) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.8202(4) 0.1138(3) 0.4486(2) 0.0233(7) Uani 1 1 d . . . . .
C5 C 0.9053(4) 0.3233(3) 0.4259(2) 0.0269(7) Uani 1 1 d . . . . .
C10 C 0.7429(5) -0.0869(4) 0.4497(2) 0.0339(9) Uani 1 1 d . . . . .
H10 H 0.733626 -0.151904 0.421744 0.041 Uiso 1 1 calc R U . . .
C2 C 1.0474(4) 0.6202(4) 0.3131(2) 0.0286(8) Uani 1 1 d . . . . .
H2 H 1.060156 0.699527 0.323680 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4910(5) -0.6101(4) 0.6669(2) 0.0374(9) Uani 1 1 d . . . . .
H15 H 0.496539 -0.696654 0.659589 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7046(4) 0.0070(4) 0.5730(2) 0.0297(8) Uani 1 1 d . . . . .
H8 H 0.669042 0.004355 0.628746 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7683(5) 0.1097(4) 0.5318(2) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.776251 0.175408 0.559501 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6128(4) -0.3034(4) 0.5548(2) 0.0285(8) Uani 1 1 d . . . . .
C3 C 0.9885(5) 0.5351(4) 0.3770(2) 0.0334(9) Uani 1 1 d . . . . .
H3 H 0.960786 0.555800 0.429903 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5558(5) -0.5253(4) 0.6060(2) 0.0378(9) Uani 1 1 d . . . . .
H14 H 0.604511 -0.552151 0.556964 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8070(5) 0.0161(4) 0.4084(2) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.841843 0.019247 0.352549 0.040 Uiso 1 1 calc R U . . .
O4W O 1.0507(4) 1.0891(3) 0.24378(19) 0.0488(8) Uani 1 1 d G . . . .
H4WA H 0.983865 1.137811 0.205939 0.073 Uiso 1 1 d DG U . . .
H4WB H 1.128381 1.122291 0.241652 0.073 Uiso 1 1 d G U . . .
O5W O 0.8546(4) 1.2472(3) 0.1121(3) 0.0641(10) Uani 1 1 d G . . . .
H5WA H 0.766630 1.262957 0.140731 0.096 Uiso 1 1 d DG U . . .
H5WB H 0.853953 1.324940 0.082302 0.096 Uiso 1 1 d G U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Te1 O13 180.0 . 2_675 ?
O13 Te1 O14 94.46(9) 2_675 2_675 ?
O13 Te1 O14 94.46(9) . . ?
O13 Te1 O14 85.54(8) . 2_675 ?
O13 Te1 O14 85.54(8) 2_675 . ?
O13 Te1 O5 85.09(8) . 2_675 ?
O13 Te1 O5 85.10(8) 2_675 . ?
O13 Te1 O5 94.90(8) . . ?
O13 Te1 O5 94.90(8) 2_675 2_675 ?
O14 Te1 O14 180.0 2_675 . ?
O5 Te1 O14 85.55(8) 2_675 . ?
O5 Te1 O14 94.45(8) 2_675 2_675 ?
O5 Te1 O14 85.55(8) . 2_675 ?
O5 Te1 O14 94.45(8) . . ?
O5 Te1 O5 180.0 2_675 . ?
O14 Mo1 O13 70.51(7) . 2_675 ?
O12 Mo1 O13 73.36(8) 2_675 2_675 ?
O12 Mo1 O14 82.02(8) 2_675 . ?
O15 Mo1 O13 85.39(8) . 2_675 ?
O15 Mo1 O14 74.75(8) . . ?
O15 Mo1 O12 152.72(9) . 2_675 ?
O1 Mo1 O13 88.60(9) . 2_675 ?
O1 Mo1 O14 158.50(9) . . ?
O1 Mo1 O12 97.16(9) . 2_675 ?
O1 Mo1 O15 99.26(9) . . ?
O4 Mo1 O13 160.91(9) . 2_675 ?
O4 Mo1 O14 94.21(10) . . ?
O4 Mo1 O12 93.70(10) . 2_675 ?
O4 Mo1 O15 101.98(10) . . ?
O4 Mo1 O1 107.26(11) . . ?
O12 Mo3 O13 73.04(8) . . ?
O12 Mo3 O5 81.23(8) . 2_675 ?
O5 Mo3 O13 69.64(7) 2_675 . ?
O11 Mo3 O13 85.17(8) . . ?
O11 Mo3 O12 152.11(9) . . ?
O11 Mo3 O5 74.87(8) . 2_675 ?
O9 Mo3 O13 90.84(9) . . ?
O9 Mo3 O12 96.16(9) . . ?
O9 Mo3 O5 160.28(9) . 2_675 ?
O9 Mo3 O11 101.47(9) . . ?
O8 Mo3 O13 159.20(9) . . ?
O8 Mo3 O12 93.39(10) . . ?
O8 Mo3 O5 93.15(9) . 2_675 ?
O8 Mo3 O11 101.98(11) . . ?
O8 Mo3 O9 106.54(11) . . ?
O5 Mo2 O14 70.03(7) 2_675 . ?
O15 Mo2 O14 73.19(8) . . ?
O15 Mo2 O5 84.01(8) . 2_675 ?
O15 Mo2 O11 153.10(9) . . ?
O11 Mo2 O14 84.71(8) . . ?
O11 Mo2 O5 73.97(8) . 2_675 ?
O7 Mo2 O14 158.88(9) . . ?
O7 Mo2 O5 91.15(9) . 2_675 ?
O7 Mo2 O15 96.02(10) . . ?
O7 Mo2 O11 99.61(10) . . ?
O6 Mo2 O14 93.00(9) . . ?
O6 Mo2 O5 160.92(9) . 2_675 ?
O6 Mo2 O15 99.75(10) . . ?
O6 Mo2 O11 96.48(10) . . ?
O6 Mo2 O7 106.92(11) . . ?
O9 Co1 H2WA 98.5 2_675 . ?
O1 Co1 O9 87.81(8) . 2_675 ?
O1 Co1 H2WA 115.0 . . ?
O1 Co1 N1 83.31(9) . . ?
O3W Co1 O9 170.66(9) . 2_675 ?
O3W Co1 O1 84.39(9) . . ?
O3W Co1 H2WA 80.3 . . ?
O3W Co1 N1 98.46(10) . . ?
O2W Co1 O9 82.46(9) . 2_675 ?
O2W Co1 O1 95.42(9) . . ?
O2W Co1 O3W 93.14(10) . . ?
O2W Co1 H2WA 24.9 . . ?
O2W Co1 O1W 86.60(10) . . ?
O2W Co1 N1 168.13(10) . . ?
O1W Co1 O9 99.83(10) . 2_675 ?
O1W Co1 O1 172.30(10) . . ?
O1W Co1 O3W 88.08(10) . . ?
O1W Co1 H2WA 65.1 . . ?
O1W Co1 N1 96.23(10) . . ?
N1 Co1 O9 85.70(9) . 2_675 ?
N1 Co1 H2WA 161.3 . . ?
Te1 O13 Mo1 101.86(8) . 2_675 ?
Te1 O13 Mo3 102.75(8) . . ?
Mo1 O13 Mo3 93.81(7) 2_675 . ?
Te1 O14 Mo1 102.07(8) . . ?
Te1 O14 Mo2 101.95(8) . . ?
Mo1 O14 Mo2 91.70(7) . . ?
Mo1 O12 Mo3 114.47(9) 2_675 . ?
Te1 O5 Mo3 102.50(8) . 2_675 ?
Te1 O5 Mo2 102.47(8) . 2_675 ?
Mo3 O5 Mo2 91.05(7) 2_675 2_675 ?
Mo1 O15 Mo2 116.52(10) . . ?
Mo3 O11 Mo2 116.15(10) . . ?
Mo3 O9 Co1 141.12(12) . 2_675 ?
Mo1 O1 Co1 142.97(13) . . ?
Co1 O3W H3WA 109.0 . . ?
Co1 O3W H3WB 109.3 . . ?
H3WA O3W H3WB 104.5 . . ?
Co1 O2W H2WA 68.3 . . ?
Co1 O2W H2WB 103.5 . . ?
H2WA O2W H2WB 105.0 . . ?
Co1 O1W H1WA 125.0 . . ?
Co1 O1W H1WB 124.0 . . ?
H1WA O1W H1WB 104.5 . . ?
C1 N1 Co1 122.1(2) . . ?
C2 N1 Co1 120.0(2) . . ?
C2 N1 C1 116.2(3) . . ?
C6 N5 H5 116.4 . . ?
C5 N5 H5 116.4 . . ?
C5 N5 C6 127.2(3) . . ?
C15 N4 C16 119.3(3) . . ?
C1 N2 C4 115.9(3) . . ?
C9 N6 H6 116.5 . . ?
C12 N6 H6 116.5 . . ?
C12 N6 C9 127.1(3) . . ?
C16 N3 C13 116.6(3) . . ?
N1 C1 H1 116.7 . . ?
N2 C1 N1 126.6(3) . . ?
N2 C1 H1 116.7 . . ?
C10 C9 N6 122.9(3) . . ?
C10 C9 C8 119.5(3) . . ?
C8 C9 N6 117.6(3) . . ?
N4 C16 H16 117.9 . . ?
N3 C16 N4 124.3(3) . . ?
N3 C16 H16 117.9 . . ?
N2 C4 C5 118.7(3) . . ?
N2 C4 C3 122.4(3) . . ?
C3 C4 C5 118.9(3) . . ?
N3 C13 C12 119.3(3) . . ?
N3 C13 C14 122.9(3) . . ?
C14 C13 C12 117.8(3) . . ?
C7 C6 N5 123.3(3) . . ?
C11 C6 N5 117.1(3) . . ?
C11 C6 C7 119.7(3) . . ?
N5 C5 C4 114.5(3) . . ?
O2 C5 N5 126.1(3) . . ?
O2 C5 C4 119.4(3) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
N4 C15 H15 120.1 . . ?
N4 C15 C14 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 119.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
O3 C12 N6 126.5(3) . . ?
O3 C12 C13 119.0(3) . . ?
N6 C12 C13 114.5(3) . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C13 C14 C15 117.0(4) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 H14 121.5 . . ?
C6 C11 C10 121.1(3) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
H4WA O4W H4WB 109.5 . . ?
H5WA O5W H5WB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O13 1.919(2) . ?
Te1 O13 1.919(2) 2_675 ?
Te1 O14 1.9335(19) . ?
Te1 O14 1.9334(19) 2_675 ?
Te1 O5 1.9315(19) 2_675 ?
Te1 O5 1.9315(19) . ?
Mo1 O13 2.275(2) 2_675 ?
Mo1 O14 2.256(2) . ?
Mo1 O12 1.974(2) 2_675 ?
Mo1 O15 1.900(2) . ?
Mo1 O1 1.731(2) . ?
Mo1 O4 1.695(2) . ?
Mo3 O13 2.2818(19) . ?
Mo3 O12 1.984(2) . ?
Mo3 O5 2.277(2) 2_675 ?
Mo3 O11 1.893(2) . ?
Mo3 O9 1.732(2) . ?
Mo3 O8 1.701(2) . ?
Mo2 O14 2.294(2) . ?
Mo2 O5 2.281(2) 2_675 ?
Mo2 O15 1.938(2) . ?
Mo2 O11 1.939(2) . ?
Mo2 O7 1.714(2) . ?
Mo2 O6 1.705(2) . ?
Co1 O9 2.155(2) 2_675 ?
Co1 O1 2.117(2) . ?
Co1 O3W 2.103(2) . ?
Co1 O2W 2.053(2) . ?
Co1 H2WA 1.9102 . ?
Co1 O1W 2.057(2) . ?
Co1 N1 2.139(3) . ?
O3W H3WA 0.8505 . ?
O3W H3WB 0.8512 . ?
O2W H2WA 0.8662 . ?
O2W H2WB 0.8612 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8496 . ?
N1 C1 1.336(4) . ?
N1 C2 1.330(4) . ?
N5 H5 0.8600 . ?
N5 C6 1.428(4) . ?
N5 C5 1.341(4) . ?
N4 C16 1.339(4) . ?
N4 C15 1.329(5) . ?
N2 C1 1.329(4) . ?
N2 C4 1.331(4) . ?
O3 C12 1.213(4) . ?
N6 H6 0.8600 . ?
N6 C9 1.422(4) . ?
N6 C12 1.341(4) . ?
O2 C5 1.210(4) . ?
N3 C16 1.320(4) . ?
N3 C13 1.332(4) . ?
C1 H1 0.9300 . ?
C9 C10 1.382(5) . ?
C9 C8 1.384(5) . ?
C16 H16 0.9300 . ?
C4 C5 1.519(4) . ?
C4 C3 1.377(4) . ?
C13 C12 1.516(4) . ?
C13 C14 1.382(5) . ?
C6 C7 1.385(5) . ?
C6 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.380(4) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?
O4W H4WA 0.8504 . ?
O4W H4WB 0.8495 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8499 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 N2 -164.6(3) . . . . ?
Co1 N1 C2 C3 164.6(3) . . . . ?
O13 Mo1 O1 Co1 -43.9(2) 2_675 . . . ?
O13 Mo3 O11 Mo2 87.76(11) . . . . ?
O13 Mo3 O9 Co1 -36.69(19) . . . 2_675 ?
O14 Mo1 O1 Co1 -57.3(4) . . . . ?
O12 Mo1 O1 Co1 29.2(2) 2_675 . . . ?
O12 Mo3 O11 Mo2 49.5(2) . . . . ?
O12 Mo3 O9 Co1 36.34(19) . . . 2_675 ?
O5 Mo3 O11 Mo2 17.56(10) 2_675 . . . ?
O5 Mo3 O9 Co1 -44.8(4) 2_675 . . 2_675 ?
O15 Mo1 O1 Co1 -129.0(2) . . . . ?
O11 Mo3 O9 Co1 -121.93(18) . . . 2_675 ?
O9 Mo3 O11 Mo2 177.64(11) . . . . ?
O8 Mo3 O11 Mo2 -72.48(13) . . . . ?
O8 Mo3 O9 Co1 131.74(18) . . . 2_675 ?
O4 Mo1 O1 Co1 125.3(2) . . . . ?
N1 C2 C3 C4 0.5(6) . . . . ?
N5 C6 C7 C8 179.7(3) . . . . ?
N5 C6 C11 C10 -179.6(3) . . . . ?
N4 C15 C14 C13 0.7(6) . . . . ?
N2 C4 C5 N5 -2.1(5) . . . . ?
N2 C4 C5 O2 179.2(4) . . . . ?
N2 C4 C3 C2 0.1(6) . . . . ?
N6 C9 C10 C11 -178.5(3) . . . . ?
N6 C9 C8 C7 178.6(3) . . . . ?
N3 C13 C12 O3 -166.7(4) . . . . ?
N3 C13 C12 N6 14.4(5) . . . . ?
N3 C13 C14 C15 -0.2(6) . . . . ?
C1 N1 C2 C3 -0.7(5) . . . . ?
C1 N2 C4 C5 178.4(3) . . . . ?
C1 N2 C4 C3 -0.4(5) . . . . ?
C9 N6 C12 O3 -0.4(6) . . . . ?
C9 N6 C12 C13 178.4(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C9 C8 C7 C6 0.4(6) . . . . ?
C16 N4 C15 C14 -0.7(6) . . . . ?
C16 N3 C13 C12 178.4(3) . . . . ?
C16 N3 C13 C14 -0.4(6) . . . . ?
C4 N2 C1 N1 0.1(5) . . . . ?
C13 N3 C16 N4 0.5(6) . . . . ?
C6 N5 C5 O2 1.4(6) . . . . ?
C6 N5 C5 C4 -177.2(3) . . . . ?
C5 N5 C6 C7 -2.1(6) . . . . ?
C5 N5 C6 C11 177.4(3) . . . . ?
C5 C4 C3 C2 -178.6(3) . . . . ?
C10 C9 C8 C7 -1.1(6) . . . . ?
C2 N1 C1 N2 0.5(5) . . . . ?
C15 N4 C16 N3 0.0(6) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C7 C6 C11 C10 -0.1(6) . . . . ?
C12 N6 C9 C10 2.2(6) . . . . ?
C12 N6 C9 C8 -177.5(4) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C3 C4 C5 N5 176.7(3) . . . . ?
C3 C4 C5 O2 -2.0(5) . . . . ?
C14 C13 C12 O3 12.2(5) . . . . ?
C14 C13 C12 N6 -166.7(3) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
