#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:37:47 +0300 (Sat, 14 May 2022) $
#$Revision: 275419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244926.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_7244926
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 Cu2 Mo6 N12 O34 Te, 4(H2 O)'
_chemical_formula_sum            'C32 H44 Cu2 Mo6 N12 O38 Te'
_chemical_formula_weight         2035.11
_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             2021-09-09
_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                76.4660(10)
_cell_angle_beta                 82.1350(10)
_cell_angle_gamma                70.5420(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8592(5)
_cell_length_b                   10.4121(5)
_cell_length_c                   16.3491(9)
_cell_measurement_reflns_used    2214
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1379.61(13)
_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      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10370
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         2.118
_diffrn_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    2.710
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+0.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4655
_reflns_number_total             6846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00504b2.cif
_cod_data_source_block           1
_cod_database_code               7244926
_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
 H3WA-H3WA_$1
 2.3 with sigma of 0.02
 H2WA-H4WB
 2.8 with sigma of 0.02
 N4_$2-O4
 3.2 with sigma of 0.02
 H5WA-H4WA
 2.4 with sigma of 0.02
 H4WB_$3-H5
 2.2 with sigma of 0.02
 H4WB_$3-H7
 2.3 with sigma of 0.02
 Cu1-H1WA \\sim Cu1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB)
3.b Rotating group:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
3.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1), C16(H16), C2(H2), C3(H3), C10(H10), C7(H7), C14(H14),
 C11(H11), C8(H8), C15(H15), N6(H6)
;
_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 0.000000 1.000000 0.01545(11) Uani 1 2 d S . P . .
Mo1 Mo 0.30686(5) 0.08982(4) 0.82811(3) 0.01903(11) Uani 1 1 d . . . . .
Mo3 Mo 0.78180(5) -0.30403(4) 1.03640(3) 0.01993(11) Uani 1 1 d . . . . .
Mo2 Mo 0.58569(5) -0.21137(4) 0.86639(3) 0.02134(11) Uani 1 1 d . . . . .
Cu1 Cu -0.12211(8) 0.24493(7) 0.86220(4) 0.02606(16) Uani 1 1 d D . . . .
O4 O 0.3085(4) 0.2651(3) 0.8506(2) 0.0208(8) Uani 1 1 d D . . . .
O6 O 0.2801(4) 0.0702(3) 0.9720(2) 0.0195(7) Uani 1 1 d . . . . .
O9 O 0.5507(4) 0.0113(3) 0.88027(19) 0.0180(7) Uani 1 1 d . . . . .
O8 O 0.4809(4) 0.1912(3) 0.9959(2) 0.0193(7) Uani 1 1 d . . . . .
O12 O 0.7876(4) -0.2584(4) 0.9172(2) 0.0241(8) Uani 1 1 d . . . . .
O7 O 0.3596(4) -0.1073(4) 0.8524(2) 0.0230(8) Uani 1 1 d . . . . .
O14 O 0.9781(4) -0.3320(4) 1.0526(2) 0.0307(9) Uani 1 1 d . . . . .
O11 O 0.5625(5) -0.3723(4) 0.8865(2) 0.0324(9) Uani 1 1 d . . . . .
O1W O -0.3448(5) 0.3506(4) 0.8948(3) 0.0376(10) Uani 1 1 d G . . . .
H1WA H -0.362564 0.427964 0.909110 0.056 Uiso 1 1 d DG U . . .
H1WB H -0.398165 0.308150 0.931926 0.056 Uiso 1 1 d DG U . . .
O1 O 0.0997(4) 0.1316(4) 0.8261(2) 0.0298(9) Uani 1 1 d . . . . .
O13 O 0.7547(5) -0.4626(4) 1.0578(2) 0.0349(10) Uani 1 1 d . . . . .
O10 O 0.6588(5) -0.1820(4) 0.7644(2) 0.0334(9) Uani 1 1 d . . . . .
N1 N -0.0883(5) 0.3962(4) 0.7666(3) 0.0236(10) Uani 1 1 d . . . . .
O5 O 0.3805(5) 0.1211(4) 0.7271(2) 0.0317(9) Uani 1 1 d . . . . .
O3W O -0.1215(5) 0.1149(4) 0.9689(3) 0.0489(12) Uani 1 1 d . . . . .
H3WA H -0.111584 0.028518 0.963085 0.073 Uiso 1 1 d DR U . . .
H3WB H -0.216606 0.137610 0.998046 0.073 Uiso 1 1 d R U . . .
O3 O 0.3522(6) 1.3258(4) 0.5174(3) 0.0506(13) Uani 1 1 d . . . . .
N5 N 0.1134(5) 0.7748(4) 0.6040(3) 0.0266(10) Uani 1 1 d . . . . .
H5 H 0.086177 0.778907 0.656100 0.032 Uiso 1 1 calc DR U . . .
N2 N -0.0108(6) 0.6000(5) 0.7223(3) 0.0313(11) Uani 1 1 d . . . . .
O2 O 0.1196(6) 0.6492(5) 0.5065(3) 0.0509(13) Uani 1 1 d . . . . .
N4 N 0.5809(6) 1.5646(5) 0.2646(3) 0.0319(11) Uani 1 1 d . . . . .
N3 N 0.5234(6) 1.3551(5) 0.3083(3) 0.0343(12) Uani 1 1 d . . . . .
C1 C -0.0667(7) 0.5099(5) 0.7809(3) 0.0273(12) Uani 1 1 d . . . . .
H1 H -0.092215 0.527876 0.835021 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1793(6) 0.8794(5) 0.5555(3) 0.0243(12) Uani 1 1 d . . . . .
C4 C 0.0238(6) 0.5740(5) 0.6452(3) 0.0241(11) Uani 1 1 d . . . . .
C9 C 0.3028(7) 1.0893(5) 0.4690(3) 0.0267(12) Uani 1 1 d . . . . .
O5W O 0.1382(7) -0.2320(7) 0.8958(5) 0.093(2) Uani 1 1 d G . . . .
H5WA H 0.226024 -0.216509 0.876707 0.140 Uiso 1 1 d DG U . . .
H5WB H 0.163209 -0.320158 0.909096 0.140 Uiso 1 1 d G U . . .
C16 C 0.5844(8) 1.4424(6) 0.2533(3) 0.0345(14) Uani 1 1 d . . . . .
H16 H 0.633231 1.415980 0.203161 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3853(7) 1.3006(6) 0.4462(3) 0.0302(13) Uani 1 1 d . . . . .
C13 C 0.4540(7) 1.3977(6) 0.3791(3) 0.0294(13) Uani 1 1 d . . . . .
C5 C 0.0894(7) 0.6719(6) 0.5777(4) 0.0304(13) Uani 1 1 d . . . . .
C2 C -0.0541(7) 0.3714(6) 0.6892(3) 0.0323(14) Uani 1 1 d . . . . .
H2 H -0.068585 0.292993 0.677858 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0025(8) 0.4592(6) 0.6254(4) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.025694 0.442021 0.571008 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2852(7) 0.9942(6) 0.4275(4) 0.0344(14) Uani 1 1 d . . . . .
H10 H 0.315713 1.000367 0.370288 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2000(7) 0.9724(6) 0.5964(4) 0.0357(15) Uani 1 1 d . . . . .
H7 H 0.172341 0.964161 0.653909 0.043 Uiso 1 1 calc DR U . . .
C14 C 0.4455(8) 1.5237(6) 0.3948(4) 0.0378(15) Uani 1 1 d . . . . .
H14 H 0.396565 1.550382 0.444910 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2228(7) 0.8899(6) 0.4701(3) 0.0345(14) Uani 1 1 d . . . . .
H11 H 0.210031 0.827089 0.441568 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2608(8) 1.0778(6) 0.5549(3) 0.0371(15) Uani 1 1 d . . . . .
H8 H 0.273485 1.140210 0.583797 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5114(8) 1.6095(6) 0.3343(4) 0.0400(16) Uani 1 1 d . . . . .
H15 H 0.507355 1.696306 0.342070 0.048 Uiso 1 1 calc R U . . .
N6 N 0.3661(6) 1.1953(5) 0.4211(3) 0.0310(11) Uani 1 1 d . . . . .
H6 H 0.395577 1.190247 0.369268 0.037 Uiso 1 1 calc R U . . .
O2W O -0.2220(5) 0.1387(5) 0.7876(3) 0.0487(12) Uani 1 1 d . . . . .
H2WA H -0.306376 0.116206 0.814876 0.073 Uiso 1 1 d DR U . . .
H2WB H -0.263500 0.197172 0.741317 0.073 Uiso 1 1 d R U . . .
O4W O -0.0361(7) -0.1176(5) 0.7630(3) 0.0771(19) Uani 1 1 d G . . . .
H4WA H 0.001344 -0.082045 0.794195 0.116 Uiso 1 1 d DG U . . .
H4WB H -0.066727 -0.052547 0.720627 0.116 Uiso 1 1 d DG U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Te1 O6 180.0 . 2_657 ?
O6 Te1 O9 94.42(14) 2_657 . ?
O6 Te1 O9 94.42(14) . 2_657 ?
O6 Te1 O9 85.58(14) 2_657 2_657 ?
O6 Te1 O9 85.58(14) . . ?
O6 Te1 O8 94.46(14) . 2_657 ?
O6 Te1 O8 85.54(14) 2_657 2_657 ?
O6 Te1 O8 85.54(14) . . ?
O6 Te1 O8 94.46(14) 2_657 . ?
O9 Te1 O9 180.0 2_657 . ?
O8 Te1 O9 94.50(13) 2_657 2_657 ?
O8 Te1 O9 94.50(13) . . ?
O8 Te1 O9 85.50(13) 2_657 . ?
O8 Te1 O9 85.50(13) . 2_657 ?
O8 Te1 O8 180.0(2) 2_657 . ?
O4 Mo1 O6 72.80(12) . . ?
O4 Mo1 O9 82.58(13) . . ?
O9 Mo1 O6 70.17(11) . . ?
O7 Mo1 O4 152.90(14) . . ?
O7 Mo1 O6 85.25(13) . . ?
O7 Mo1 O9 74.98(13) . . ?
O1 Mo1 O4 97.24(16) . . ?
O1 Mo1 O6 89.84(15) . . ?
O1 Mo1 O9 159.22(14) . . ?
O1 Mo1 O7 98.44(16) . . ?
O5 Mo1 O4 94.42(15) . . ?
O5 Mo1 O6 160.20(15) . . ?
O5 Mo1 O9 93.63(16) . . ?
O5 Mo1 O7 101.89(16) . . ?
O5 Mo1 O1 107.07(18) . . ?
O4 Mo3 O6 72.50(12) 2_657 2_657 ?
O4 Mo3 O8 81.67(13) 2_657 2_657 ?
O6 Mo3 O8 69.39(11) 2_657 2_657 ?
O12 Mo3 O4 152.04(14) . 2_657 ?
O12 Mo3 O6 85.06(13) . 2_657 ?
O12 Mo3 O8 74.79(13) . 2_657 ?
O14 Mo3 O4 96.74(16) . 2_657 ?
O14 Mo3 O6 91.87(15) . 2_657 ?
O14 Mo3 O8 160.86(15) . 2_657 ?
O14 Mo3 O12 100.55(16) . . ?
O13 Mo3 O4 93.47(15) . 2_657 ?
O13 Mo3 O6 158.20(15) . 2_657 ?
O13 Mo3 O8 92.54(16) . 2_657 ?
O13 Mo3 O12 102.34(17) . . ?
O13 Mo3 O14 106.60(19) . . ?
O8 Mo2 O9 69.71(11) 2_657 . ?
O12 Mo2 O9 85.15(13) . . ?
O12 Mo2 O8 74.31(13) . 2_657 ?
O12 Mo2 O7 153.27(14) . . ?
O7 Mo2 O9 73.08(13) . . ?
O7 Mo2 O8 83.53(13) . 2_657 ?
O11 Mo2 O9 159.24(15) . . ?
O11 Mo2 O8 91.92(15) . 2_657 ?
O11 Mo2 O12 99.49(17) . . ?
O11 Mo2 O7 95.96(16) . . ?
O10 Mo2 O9 92.91(15) . . ?
O10 Mo2 O8 160.74(15) . 2_657 ?
O10 Mo2 O12 96.67(17) . . ?
O10 Mo2 O7 99.69(17) . . ?
O10 Mo2 O11 106.51(18) . . ?
O1W Cu1 O14 98.31(16) . 2_657 ?
O1W Cu1 O1 176.96(17) . . ?
O1W Cu1 N1 95.46(17) . . ?
O1W Cu1 O2W 88.80(17) . . ?
O1 Cu1 O14 84.68(13) . 2_657 ?
O1 Cu1 O2W 88.19(16) . . ?
N1 Cu1 O14 85.92(15) . 2_657 ?
N1 Cu1 O1 85.28(16) . . ?
N1 Cu1 O2W 97.37(17) . . ?
O3W Cu1 O14 79.65(16) . 2_657 ?
O3W Cu1 O1W 88.03(18) . . ?
O3W Cu1 O1 91.98(17) . . ?
O3W Cu1 N1 165.51(19) . . ?
O3W Cu1 O2W 96.76(18) . . ?
O2W Cu1 O14 171.88(15) . 2_657 ?
Mo1 O4 Mo3 116.23(15) . 2_657 ?
Te1 O6 Mo1 101.47(13) . . ?
Te1 O6 Mo3 102.99(14) . 2_657 ?
Mo3 O6 Mo1 93.60(11) 2_657 . ?
Te1 O9 Mo1 102.76(13) . . ?
Te1 O9 Mo2 102.17(13) . . ?
Mo1 O9 Mo2 91.87(12) . . ?
Te1 O8 Mo3 102.08(14) . 2_657 ?
Te1 O8 Mo2 102.61(13) . 2_657 ?
Mo2 O8 Mo3 90.49(11) 2_657 2_657 ?
Mo3 O12 Mo2 116.55(17) . . ?
Mo1 O7 Mo2 115.99(17) . . ?
Cu1 O1W H1WA 119.1 . . ?
Cu1 O1W H1WB 118.0 . . ?
H1WA O1W H1WB 104.6 . . ?
Mo1 O1 Cu1 148.8(2) . . ?
C1 N1 Cu1 121.3(4) . . ?
C2 N1 Cu1 119.3(3) . . ?
C2 N1 C1 117.9(4) . . ?
Cu1 O3W H3WA 113.5 . . ?
Cu1 O3W H3WB 111.3 . . ?
H3WA O3W H3WB 101.5 . . ?
C6 N5 H5 116.3 . . ?
C5 N5 H5 116.3 . . ?
C5 N5 C6 127.4(5) . . ?
C4 N2 C1 117.3(5) . . ?
C16 N4 C15 120.9(5) . . ?
C16 N3 C13 115.6(5) . . ?
N1 C1 N2 124.4(5) . . ?
N1 C1 H1 117.8 . . ?
N2 C1 H1 117.8 . . ?
C7 C6 N5 117.7(5) . . ?
C7 C6 C11 119.2(5) . . ?
C11 C6 N5 123.1(5) . . ?
N2 C4 C5 118.9(5) . . ?
N2 C4 C3 121.5(5) . . ?
C3 C4 C5 119.5(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 N6 117.9(5) . . ?
C8 C9 N6 122.5(5) . . ?
H5WA O5W H5WB 104.5 . . ?
N4 C16 N3 124.5(5) . . ?
N4 C16 H16 117.8 . . ?
N3 C16 H16 117.8 . . ?
O3 C12 C13 118.4(5) . . ?
O3 C12 N6 126.1(5) . . ?
N6 C12 C13 115.4(5) . . ?
N3 C13 C12 118.5(5) . . ?
N3 C13 C14 123.0(5) . . ?
C14 C13 C12 118.5(5) . . ?
N5 C5 C4 114.9(5) . . ?
O2 C5 N5 126.0(5) . . ?
O2 C5 C4 119.1(5) . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.3(5) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.5(5) . . ?
C2 C3 H3 121.2 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 121.9(5) . . ?
C8 C7 H7 119.0 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(6) . . ?
C15 C14 H14 121.0 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
N4 C15 C14 118.0(6) . . ?
N4 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C9 N6 H6 115.9 . . ?
C12 N6 C9 128.3(5) . . ?
C12 N6 H6 115.9 . . ?
Cu1 O2W H2WA 111.7 . . ?
Cu1 O2W H2WB 110.6 . . ?
H2WA O2W H2WB 102.4 . . ?
H4WA O4W H4WB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O6 1.918(3) . ?
Te1 O6 1.918(3) 2_657 ?
Te1 O9 1.933(3) . ?
Te1 O9 1.932(3) 2_657 ?
Te1 O8 1.927(3) 2_657 ?
Te1 O8 1.927(3) . ?
Mo1 O4 1.949(3) . ?
Mo1 O6 2.300(3) . ?
Mo1 O9 2.250(3) . ?
Mo1 O7 1.903(3) . ?
Mo1 O1 1.743(4) . ?
Mo1 O5 1.690(3) . ?
Mo3 O4 1.986(3) 2_657 ?
Mo3 O6 2.285(3) 2_657 ?
Mo3 O8 2.302(3) 2_657 ?
Mo3 O12 1.893(3) . ?
Mo3 O14 1.712(4) . ?
Mo3 O13 1.696(4) . ?
Mo2 O9 2.296(3) . ?
Mo2 O8 2.288(3) 2_657 ?
Mo2 O12 1.939(4) . ?
Mo2 O7 1.949(4) . ?
Mo2 O11 1.707(3) . ?
Mo2 O10 1.700(3) . ?
Cu1 O14 2.498(4) 2_657 ?
Cu1 O1W 1.982(4) . ?
Cu1 O1 2.016(4) . ?
Cu1 N1 2.012(4) . ?
Cu1 O3W 1.941(4) . ?
Cu1 O2W 2.253(4) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8494 . ?
N1 C1 1.336(6) . ?
N1 C2 1.325(6) . ?
O3W H3WA 0.9005 . ?
O3W H3WB 0.8962 . ?
O3 C12 1.227(6) . ?
N5 H5 0.8600 . ?
N5 C6 1.432(6) . ?
N5 C5 1.331(7) . ?
N2 C1 1.342(6) . ?
N2 C4 1.325(6) . ?
O2 C5 1.217(6) . ?
N4 C16 1.317(7) . ?
N4 C15 1.328(7) . ?
N3 C16 1.319(6) . ?
N3 C13 1.333(7) . ?
C1 H1 0.9300 . ?
C6 C7 1.369(7) . ?
C6 C11 1.385(7) . ?
C4 C5 1.512(7) . ?
C4 C3 1.385(7) . ?
C9 C10 1.383(7) . ?
C9 C8 1.390(7) . ?
C9 N6 1.426(6) . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8503 . ?
C16 H16 0.9300 . ?
C12 C13 1.518(7) . ?
C12 N6 1.324(7) . ?
C13 C14 1.371(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.382(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(7) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
N6 H6 0.8600 . ?
O2W H2WA 0.8880 . ?
O2W H2WB 0.8882 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 165.3(4) . . . . ?
Cu1 N1 C2 C3 -166.2(5) . . . . ?
O4 Mo1 O1 Cu1 -24.8(4) . . . . ?
O4 Mo3 O12 Mo2 -51.1(4) 2_657 . . . ?
O6 Mo1 O1 Cu1 47.8(4) . . . . ?
O6 Mo3 O12 Mo2 -87.34(18) 2_657 . . . ?
O9 Mo1 O1 Cu1 63.3(6) . . . . ?
O8 Mo3 O12 Mo2 -17.39(16) 2_657 . . . ?
O7 Mo1 O1 Cu1 133.0(4) . . . . ?
O14 Mo3 O12 Mo2 -178.33(19) . . . . ?
O13 Mo3 O12 Mo2 71.9(2) . . . . ?
N1 C2 C3 C4 0.5(9) . . . . ?
O5 Mo1 O1 Cu1 -121.7(4) . . . . ?
O3 C12 C13 N3 165.0(6) . . . . ?
O3 C12 C13 C14 -13.4(8) . . . . ?
O3 C12 N6 C9 0.6(10) . . . . ?
N5 C6 C7 C8 -179.2(5) . . . . ?
N5 C6 C11 C10 179.8(5) . . . . ?
N2 C4 C5 N5 2.8(8) . . . . ?
N2 C4 C5 O2 -179.2(6) . . . . ?
N2 C4 C3 C2 -0.8(9) . . . . ?
N3 C13 C14 C15 0.2(10) . . . . ?
C1 N1 C2 C3 0.2(8) . . . . ?
C1 N2 C4 C5 -179.1(5) . . . . ?
C1 N2 C4 C3 0.3(8) . . . . ?
C6 N5 C5 O2 -0.2(10) . . . . ?
C6 N5 C5 C4 177.6(5) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C4 N2 C1 N1 0.6(8) . . . . ?
C9 C10 C11 C6 -0.8(9) . . . . ?
C16 N4 C15 C14 1.0(9) . . . . ?
C16 N3 C13 C12 -178.3(5) . . . . ?
C16 N3 C13 C14 0.0(9) . . . . ?
C12 C13 C14 C15 178.5(6) . . . . ?
C13 N3 C16 N4 0.3(9) . . . . ?
C13 C12 N6 C9 -179.0(5) . . . . ?
C13 C14 C15 N4 -0.7(9) . . . . ?
C5 N5 C6 C7 -177.1(6) . . . . ?
C5 N5 C6 C11 2.6(9) . . . . ?
C5 C4 C3 C2 178.6(6) . . . . ?
C2 N1 C1 N2 -0.8(8) . . . . ?
C3 C4 C5 N5 -176.6(5) . . . . ?
C3 C4 C5 O2 1.4(9) . . . . ?
C10 C9 C8 C7 -1.0(9) . . . . ?
C10 C9 N6 C12 176.1(6) . . . . ?
C7 C6 C11 C10 -0.4(9) . . . . ?
C11 C6 C7 C8 1.0(9) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
C8 C9 N6 C12 -4.7(9) . . . . ?
C15 N4 C16 N3 -0.8(10) . . . . ?
N6 C9 C10 C11 -179.2(5) . . . . ?
N6 C9 C8 C7 179.8(6) . . . . ?
N6 C12 C13 N3 -15.3(8) . . . . ?
N6 C12 C13 C14 166.3(6) . . . . ?
