#------------------------------------------------------------------------------
#$Date: 2020-11-29 03:40:22 +0100 (dom 29 de nov de 2020) $
#$Revision: 259301 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/15/7241506.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_7241506
loop_
_publ_author_name
'Li, Lei'
'Wang, Xiang'
'Xu, Na'
'Chang, Zhihan'
'Liu, Guocheng'
'Lin, Hongyan'
'Wang, Xiuli'
_publ_section_title
;
 Four octamolybdate complexes constructed from a
 quinoline--imidazole--monoamide ligand: structures and electrochemical,
 photocatalytic and magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01239D
_journal_year                    2020
_chemical_formula_moiety         'C13 H10 Co0.5 Mo4 N4 O14'
_chemical_formula_sum            'C13 H10 Co0.5 Mo4 N4 O14'
_chemical_formula_weight         859.435
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_block_doi                 10.5517/ccdc.csd.cc249j99
_audit_creation_date             2020-01-04
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.366(5)
_cell_angle_beta                 112.210(5)
_cell_angle_gamma                96.653(5)
_cell_formula_units_Z            2
_cell_length_a                   9.516(5)
_cell_length_b                   11.674(5)
_cell_length_c                   11.894(5)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    298
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_cell_volume                     1077.9(9)
_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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement
'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      298
_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 0.9982
_diffrn_measured_fraction_theta_max 0.9909
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9909
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8047
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9909
_diffrn_reflns_theta_full        25.2402
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.98
_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
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             805.970
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.8210
_refine_diff_density_min         -0.6925
_refine_diff_density_rms         0.1445
_refine_ls_d_res_high            0.7484
_refine_ls_d_res_low             10.2872
_refine_ls_goodness_of_fit_ref   1.0545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0545
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+0.0845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4573
_reflns_number_total             5350
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01239d2.cif
_cod_data_source_block           1
_cod_database_code               7241506
_shelx_estimated_absorpt_t_max   0.54
_shelx_estimated_absorpt_t_min   0.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), C2(H2a), C3(H3), N4(H4), C6(H6), C7(H7), C8(H8), C12(H12),
 C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo -0.20195(3) 0.40500(2) 0.43842(2) 0.01593(6) Uani 1.000000 1 . . .
Co1 Co 0.0 0.0 0.0 0.01878(11) Uani 1.000000 2 S T P
O1 O -0.1032(2) 0.0504(2) -0.1635(2) 0.0250(4) Uani 1.000000 1 . . .
N1 N -0.5001(3) 0.2990(3) -0.3928(3) 0.0326(6) Uani 1.000000 1 . . .
C1 C -0.4486(4) 0.3865(4) -0.2657(4) 0.0391(8) Uani 1.000000 1 . . .
H1 H -0.5066(4) 0.4431(4) -0.2452(4) 0.0469(10) Uiso 1.000000 1 R . .
Mo2 Mo 0.16918(3) 0.33657(2) 0.27530(2) 0.01907(6) Uani 1.000000 1 . . .
O2 O 0.0358(3) 0.18828(19) 0.14407(19) 0.0251(4) Uani 1.000000 1 . . .
N2 N 0.4253(3) 0.1742(3) 0.0101(3) 0.0322(6) Uani 1.000000 1 . . .
H2 H 0.5258(3) 0.2028(3) 0.0374(3) 0.0387(7) Uiso 1.000000 1 R . .
C2 C -0.3095(4) 0.3966(3) -0.1612(3) 0.0379(8) Uani 1.000000 1 . . .
H2a H -0.2759(4) 0.4581(3) -0.0714(3) 0.0455(9) Uiso 1.000000 1 R . .
Mo3 Mo -0.11808(3) 0.47068(2) 0.22844(2) 0.01810(6) Uani 1.000000 1 . . .
N3 N 0.2017(3) 0.0742(2) -0.0090(2) 0.0212(5) Uani 1.000000 1 . . .
O3 O 0.3316(3) 0.3461(2) 0.2493(2) 0.0313(5) Uani 1.000000 1 . . .
C3 C -0.2222(4) 0.3157(3) -0.1911(3) 0.0345(7) Uani 1.000000 1 . . .
H3 H -0.1274(4) 0.3234(3) -0.1216(3) 0.0414(9) Uiso 1.000000 1 R . .
Mo4 Mo 0.06812(3) 0.26552(2) 0.48283(2) 0.01955(6) Uani 1.000000 1 . . .
N4 N -0.0361(3) 0.1503(3) -0.2745(3) 0.0351(6) Uani 1.000000 1 . . .
H4 H 0.0425(3) 0.1920(3) -0.2770(3) 0.0422(8) Uiso 1.000000 1 R . .
O4 O 0.2239(2) 0.28480(19) 0.41927(19) 0.0218(4) Uani 1.000000 1 . . .
C4 C -0.4213(4) 0.2128(3) -0.4294(3) 0.0255(6) Uani 1.000000 1 . . .
O5 O 0.1711(3) 0.2233(2) 0.6063(2) 0.0319(5) Uani 1.000000 1 . . .
C5 C -0.2755(4) 0.2197(3) -0.3278(3) 0.0258(6) Uani 1.000000 1 . . .
O6 O -0.0644(2) 0.34868(17) 0.56233(18) 0.0176(4) Uani 1.000000 1 . . .
C6 C -0.4853(4) 0.1193(3) -0.5675(3) 0.0353(8) Uani 1.000000 1 . . .
H6 H -0.5822(4) 0.1140(3) -0.6327(3) 0.0423(9) Uiso 1.000000 1 R . .
O7 O -0.2990(2) 0.46959(19) 0.53521(19) 0.0229(4) Uani 1.000000 1 . . .
C7 C -0.4014(4) 0.0363(3) -0.6036(3) 0.0356(7) Uani 1.000000 1 . . .
H7 H -0.4422(4) -0.0268(3) -0.6940(3) 0.0427(9) Uiso 1.000000 1 R . .
O8 O -0.2227(2) 0.51499(18) 0.34841(18) 0.0189(4) Uani 1.000000 1 . . .
C8 C -0.2544(4) 0.0460(3) -0.5048(3) 0.0349(7) Uani 1.000000 1 . . .
H8 H -0.1975(4) -0.0091(3) -0.5318(3) 0.0419(9) Uiso 1.000000 1 R . .
O9 O -0.1567(3) 0.5769(2) 0.1629(2) 0.0297(5) Uani 1.000000 1 . . .
C9 C -0.1931(4) 0.1336(3) -0.3709(3) 0.0294(7) Uani 1.000000 1 . . .
O10 O 0.0691(2) 0.44688(18) 0.21177(19) 0.0222(4) Uani 1.000000 1 . . .
C10 C -0.0003(3) 0.1072(3) -0.1809(3) 0.0224(6) Uani 1.000000 1 . . .
O11 O -0.0057(2) 0.39753(17) 0.38711(18) 0.0180(4) Uani 1.000000 1 . . .
C11 C 0.1685(3) 0.1290(3) -0.0969(3) 0.0216(6) Uani 1.000000 1 . . .
O12 O -0.3318(2) 0.26126(19) 0.3077(2) 0.0259(4) Uani 1.000000 1 . . .
C12 C 0.3574(3) 0.1045(3) 0.0535(3) 0.0269(6) Uani 1.000000 1 . . .
H12 H 0.4137(3) 0.0806(3) 0.1195(3) 0.0323(7) Uiso 1.000000 1 R . .
C13 C 0.3068(4) 0.1919(3) -0.0850(3) 0.0293(7) Uani 1.000000 1 . . .
H13 H 0.3182(4) 0.2375(3) -0.1319(3) 0.0352(8) Uiso 1.000000 1 R . .
O14 O -0.2568(3) 0.3254(2) 0.1031(2) 0.0278(5) Uani 1.000000 1 . . .
O15 O -0.0718(3) 0.1265(2) 0.3510(2) 0.0334(5) Uani 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96566 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68436 0.70332 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Mo1 Mo2 87.36(5) . 2_566 ?
O7 Mo1 Mo2 34.84(6) . 2_566 ?
O7 Mo1 O6 96.46(8) . . ?
O8 Mo1 Mo2 88.85(5) . 2_566 ?
O8 Mo1 O6 148.75(8) . . ?
O8 Mo1 O7 97.97(8) . . ?
O11 Mo1 Mo2 46.41(4) 2_566 2_566 ?
O11 Mo1 Mo2 121.49(5) . 2_566 ?
O11 Mo1 O6 77.50(7) . . ?
O11 Mo1 O6 77.25(7) 2_566 . ?
O11 Mo1 O7 156.32(8) . . ?
O11 Mo1 O7 81.25(8) 2_566 . ?
O11 Mo1 O8 78.18(7) . . ?
O11 Mo1 O8 77.75(7) 2_566 . ?
O12 Mo1 Mo2 140.81(7) . 2_566 ?
O12 Mo1 O6 101.15(9) . . ?
O12 Mo1 O7 105.97(10) . . ?
O12 Mo1 O8 101.28(9) . . ?
O12 Mo1 O11 172.77(8) . 2_566 ?
O12 Mo1 O11 97.68(9) . . ?
O1 Co1 O1 180.0 2 . ?
O2 Co1 O1 90.22(8) . . ?
O2 Co1 O1 90.22(8) 2 2 ?
O2 Co1 O1 89.78(8) . 2 ?
O2 Co1 O1 89.78(8) 2 . ?
O2 Co1 O2 180.0 2 . ?
N3 Co1 O1 100.78(8) . 2 ?
N3 Co1 O1 79.22(8) 2 2 ?
N3 Co1 O1 79.22(8) . . ?
N3 Co1 O1 100.78(8) 2 . ?
N3 Co1 O2 88.08(8) . . ?
N3 Co1 O2 88.08(8) 2 2 ?
N3 Co1 O2 91.92(8) . 2 ?
N3 Co1 O2 91.92(8) 2 . ?
N3 Co1 N3 180.0 2 . ?
C10 O1 Co1 112.33(18) . 2 ?
C4 N1 C1 122.2(3) . . ?
H1 C1 N1 119.29(19) . . ?
C2 C1 N1 121.4(3) . . ?
C2 C1 H1 119.3(2) . . ?
O2 Mo2 Mo1 140.03(7) . 2_566 ?
Mo3 Mo2 Mo1 63.435(7) . 2_566 ?
Mo3 Mo2 O2 90.06(7) . . ?
O3 Mo2 Mo1 115.62(7) . 2_566 ?
O3 Mo2 O2 104.30(10) . . ?
O3 Mo2 Mo3 135.04(7) . . ?
Mo4 Mo2 Mo1 63.111(6) . 2_566 ?
Mo4 Mo2 O2 87.59(6) . . ?
Mo4 Mo2 Mo3 86.989(8) . . ?
Mo4 Mo2 O3 135.06(8) . . ?
O4 Mo2 Mo1 73.04(6) . 2_566 ?
O4 Mo2 O2 96.42(9) . . ?
O4 Mo2 Mo3 116.96(6) . . ?
O4 Mo2 O3 103.68(10) . . ?
O4 Mo2 Mo4 31.39(6) . . ?
O7 Mo2 Mo1 26.25(5) 2_566 2_566 ?
O7 Mo2 O2 166.21(8) 2_566 . ?
O7 Mo2 Mo3 81.22(5) 2_566 . ?
O7 Mo2 O3 89.38(9) 2_566 . ?
O7 Mo2 Mo4 81.33(5) 2_566 . ?
O7 Mo2 O4 78.32(8) 2_566 . ?
O10 Mo2 Mo1 73.97(6) . 2_566 ?
O10 Mo2 O2 98.75(9) . . ?
O10 Mo2 Mo3 30.61(6) . . ?
O10 Mo2 O3 104.46(10) . . ?
O10 Mo2 Mo4 116.51(6) . . ?
O10 Mo2 O4 143.43(8) . . ?
O10 Mo2 O7 79.12(8) . 2_566 ?
O11 Mo2 Mo1 43.81(4) . 2_566 ?
O11 Mo2 O2 96.24(8) . . ?
O11 Mo2 Mo3 44.72(4) . . ?
O11 Mo2 O3 159.42(9) . . ?
O11 Mo2 Mo4 43.40(4) . . ?
O11 Mo2 O4 72.26(7) . . ?
O11 Mo2 O7 70.06(6) . 2_566 ?
O11 Mo2 O10 73.16(7) . . ?
Mo2 O2 Co1 147.73(12) . . ?
C12 N2 H2 126.07(17) . . ?
C13 N2 H2 126.07(17) . . ?
C13 N2 C12 107.9(3) . . ?
H2a C2 C1 120.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2a 120.2(2) . . ?
Mo4 Mo3 Mo2 114.881(8) 2_566 . ?
O6 Mo3 Mo2 85.72(5) 2_566 . ?
O6 Mo3 Mo4 33.64(5) 2_566 2_566 ?
O8 Mo3 Mo2 123.72(5) . . ?
O8 Mo3 Mo4 42.51(5) . 2_566 ?
O8 Mo3 O6 72.31(7) . 2_566 ?
O9 Mo3 Mo2 131.29(8) . . ?
O9 Mo3 Mo4 80.79(7) . 2_566 ?
O9 Mo3 O6 87.35(8) . 2_566 ?
O9 Mo3 O8 99.45(9) . . ?
O10 Mo3 Mo2 30.57(6) . . ?
O10 Mo3 Mo4 117.10(6) . 2_566 ?
O10 Mo3 O6 83.47(7) . 2_566 ?
O10 Mo3 O8 147.52(8) . . ?
O10 Mo3 O9 100.73(10) . . ?
O11 Mo3 Mo2 49.64(4) . . ?
O11 Mo3 Mo4 81.33(4) . 2_566 ?
O11 Mo3 O6 71.67(6) . 2_566 ?
O11 Mo3 O8 74.18(7) . . ?
O11 Mo3 O9 159.01(9) . . ?
O11 Mo3 O10 77.90(7) . . ?
O14 Mo3 Mo2 92.03(7) . . ?
O14 Mo3 Mo4 139.32(7) . 2_566 ?
O14 Mo3 O6 165.64(8) . 2_566 ?
O14 Mo3 O8 97.49(9) . . ?
O14 Mo3 O9 104.61(10) . . ?
O14 Mo3 O10 101.69(9) . . ?
O14 Mo3 O11 96.11(8) . . ?
C11 N3 Co1 111.85(18) . . ?
C12 N3 Co1 141.8(2) . . ?
C12 N3 C11 105.4(2) . . ?
H3 C3 C2 119.9(2) . . ?
C5 C3 C2 120.2(3) . . ?
C5 C3 H3 119.91(18) . . ?
Mo3 Mo4 Mo2 115.260(8) 2_566 . ?
O4 Mo4 Mo2 31.56(6) . . ?
O4 Mo4 Mo3 116.22(6) . 2_566 ?
O5 Mo4 Mo2 130.61(8) . . ?
O5 Mo4 Mo3 79.69(7) . 2_566 ?
O5 Mo4 O4 99.05(9) . . ?
O6 Mo4 Mo2 123.87(5) . . ?
O6 Mo4 Mo3 41.27(5) . 2_566 ?
O6 Mo4 O4 146.78(8) . . ?
O6 Mo4 O5 98.88(9) . . ?
O8 Mo4 Mo2 85.83(4) 2_566 . ?
O8 Mo4 Mo3 33.98(4) 2_566 2_566 ?
O8 Mo4 O4 82.26(7) 2_566 . ?
O8 Mo4 O5 85.75(9) 2_566 . ?
O8 Mo4 O6 71.45(7) 2_566 . ?
O11 Mo4 Mo2 49.34(5) . . ?
O11 Mo4 Mo3 81.88(5) . 2_566 ?
O11 Mo4 O4 78.16(7) . . ?
O11 Mo4 O5 157.79(9) . . ?
O11 Mo4 O6 74.70(7) . . ?
O11 Mo4 O8 72.05(6) . 2_566 ?
O15 Mo4 Mo2 91.54(7) . . ?
O15 Mo4 Mo3 140.39(8) . 2_566 ?
O15 Mo4 O4 101.96(9) . . ?
O15 Mo4 O5 105.36(11) . . ?
O15 Mo4 O6 99.92(9) . . ?
O15 Mo4 O8 167.13(9) . 2_566 ?
O15 Mo4 O11 96.73(9) . . ?
C9 N4 H4 116.98(15) . . ?
C10 N4 H4 116.98(17) . . ?
C10 N4 C9 126.0(3) . . ?
Mo4 O4 Mo2 117.05(10) . . ?
C5 C4 N1 119.4(3) . . ?
C6 C4 N1 119.2(3) . . ?
C6 C4 C5 121.4(3) . . ?
C4 C5 C3 117.3(3) . . ?
C9 C5 C3 125.0(3) . . ?
C9 C5 C4 117.7(3) . . ?
Mo3 O6 Mo1 110.51(8) 2_566 . ?
Mo4 O6 Mo1 108.33(8) . . ?
Mo4 O6 Mo3 105.08(8) . 2_566 ?
H6 C6 C4 120.77(19) . . ?
C7 C6 C4 118.5(3) . . ?
C7 C6 H6 120.8(2) . . ?
Mo2 O7 Mo1 118.91(10) 2_566 . ?
H7 C7 C6 119.8(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8(2) . . ?
Mo3 O8 Mo1 109.56(9) . . ?
Mo4 O8 Mo1 108.77(8) 2_566 . ?
Mo4 O8 Mo3 103.50(8) 2_566 . ?
H8 C8 C7 119.1(2) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1(2) . . ?
C5 C9 N4 118.7(3) . . ?
C8 C9 N4 120.7(3) . . ?
C8 C9 C5 120.2(3) . . ?
Mo3 O10 Mo2 118.82(10) . . ?
N4 C10 O1 123.0(3) . . ?
C11 C10 O1 119.8(2) . . ?
C11 C10 N4 117.2(2) . . ?
Mo2 O11 Mo1 165.27(9) . . ?
Mo2 O11 Mo1 89.78(6) . 2_566 ?
Mo3 O11 Mo1 97.70(6) . 2_566 ?
Mo3 O11 Mo1 91.20(7) . . ?
Mo3 O11 Mo2 85.64(6) . . ?
Mo4 O11 Mo1 98.69(7) . 2_566 ?
Mo4 O11 Mo1 91.51(6) . . ?
Mo4 O11 Mo2 87.26(6) . . ?
Mo4 O11 Mo3 162.10(9) . . ?
C10 C11 N3 116.0(2) . . ?
C13 C11 N3 109.6(3) . . ?
C13 C11 C10 134.3(3) . . ?
N3 C12 N2 111.4(3) . . ?
H12 C12 N2 124.29(17) . . ?
H12 C12 N3 124.29(17) . . ?
C11 C13 N2 105.7(3) . . ?
H13 C13 N2 127.17(17) . . ?
H13 C13 C11 127.17(18) . . ?
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 Mo2 3.4575(12) 2_566 ?
Mo1 O6 1.9485(19) . ?
Mo1 O7 1.747(2) . ?
Mo1 O8 1.9440(19) . ?
Mo1 O11 2.174(2) . ?
Mo1 O11 2.394(2) 2_566 ?
Mo1 O12 1.686(2) . ?
Co1 O1 2.157(2) . ?
Co1 O1 2.157(2) 2 ?
Co1 O2 2.098(2) 2 ?
Co1 O2 2.098(2) . ?
Co1 N3 2.071(2) 2 ?
Co1 N3 2.071(2) . ?
O1 C10 1.244(3) . ?
N1 C1 1.310(4) . ?
N1 C4 1.361(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(5) . ?
Mo2 O2 1.727(2) . ?
Mo2 Mo3 3.2769(13) . ?
Mo2 O3 1.687(2) . ?
Mo2 Mo4 3.2974(11) . ?
Mo2 O4 1.938(2) . ?
Mo2 O7 2.257(2) 2_566 ?
Mo2 O10 1.902(2) . ?
Mo2 O11 2.504(2) . ?
N2 H2 0.8600 . ?
N2 C12 1.341(4) . ?
N2 C13 1.364(4) . ?
C2 H2a 0.9300 . ?
C2 C3 1.362(5) . ?
Mo3 Mo4 3.4470(12) 2_566 ?
Mo3 O6 2.3549(19) 2_566 ?
Mo3 O8 1.982(2) . ?
Mo3 O9 1.704(2) . ?
Mo3 O10 1.905(2) . ?
Mo3 O11 2.3124(19) . ?
Mo3 O14 1.706(2) . ?
N3 C11 1.381(3) . ?
N3 C12 1.311(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.420(4) . ?
Mo4 O4 1.928(2) . ?
Mo4 O5 1.713(2) . ?
Mo4 O6 1.9779(19) . ?
Mo4 O8 2.395(2) 2_566 ?
Mo4 O11 2.2684(18) . ?
Mo4 O15 1.688(2) . ?
N4 H4 0.8600 . ?
N4 C9 1.433(4) . ?
N4 C10 1.337(4) . ?
C4 C5 1.422(4) . ?
C4 C6 1.410(4) . ?
C5 C9 1.409(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.403(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(5) . ?
C10 C11 1.464(4) . ?
C11 C13 1.359(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C10 N4 -178.43(19) . . . . ?
Co1 O1 C10 N4 -178.43(19) 2 . . . ?
Co1 O1 C10 C11 1.7(2) . . . . ?
Co1 O1 C10 C11 1.7(2) 2 . . . ?
Co1 N3 C11 C10 -9.1(2) . . . . ?
Co1 N3 C11 C10 -9.1(2) 2 . . . ?
Co1 N3 C11 C13 171.6(2) . . . . ?
Co1 N3 C11 C13 171.6(2) 2 . . . ?
Co1 N3 C12 N2 -167.8(3) 2 . . . ?
Co1 N3 C12 N2 -167.8(3) . . . . ?
O1 C10 N4 C9 -3.1(4) . . . . ?
O1 C10 C11 N3 5.1(3) . . . . ?
O1 C10 C11 C13 -175.8(3) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C4 C5 C3 1.7(3) . . . . ?
N1 C4 C5 C9 -176.5(3) . . . . ?
N1 C4 C6 C7 177.6(3) . . . . ?
C1 C2 C3 C5 -1.6(4) . . . . ?
N2 C12 N3 C11 -0.5(3) . . . . ?
N2 C13 C11 N3 0.6(3) . . . . ?
N2 C13 C11 C10 -178.6(2) . . . . ?
C2 C3 C5 C4 0.0(4) . . . . ?
C2 C3 C5 C9 178.2(3) . . . . ?
N3 C11 C10 N4 -174.8(3) . . . . ?
C3 C5 C4 C6 -178.9(3) . . . . ?
C3 C5 C9 N4 -6.6(3) . . . . ?
C3 C5 C9 C8 -179.4(3) . . . . ?
N4 C9 C5 C4 171.5(3) . . . . ?
N4 C9 C8 C7 -173.9(3) . . . . ?
N4 C10 C11 C13 4.3(4) . . . . ?
C4 C5 C9 C8 -1.3(3) . . . . ?
C4 C6 C7 C8 -0.8(4) . . . . ?
C5 C9 C8 C7 -1.2(3) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?
