#------------------------------------------------------------------------------
#$Date: 2020-11-29 04:40:22 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241507.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_7241507
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 H11 Mo4 N4 Ni0.5 O14'
_chemical_formula_sum            'C13 H11 Mo4 N4 Ni0.5 O14'
_chemical_formula_weight         860.323
_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.cc249jbb
_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                112.196(1)
_cell_angle_beta                 112.175(1)
_cell_angle_gamma                96.767(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4894(8)
_cell_length_b                   11.5879(9)
_cell_length_c                   11.8821(10)
_cell_measurement_reflns_used    2298
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1067.36(15)
_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     0.71073
_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        25.2417
_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    2.806
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808.977
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.7393
_refine_diff_density_min         -0.6735
_refine_diff_density_rms         0.1457
_refine_ls_d_res_high            0.7484
_refine_ls_d_res_low             10.2872
_refine_ls_goodness_of_fit_ref   1.0552
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0552
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0351P)²+0.3410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0651
_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           2_CCDC1
_cod_database_code               7241507
_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), N1(H1a), N2(H2), C2(H2a), C3(H3), N4(H4), C6(H6), C8(H8), C11(H11),
 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 0.16918(3) 0.33656(2) 0.27531(2) 0.01870(6) Uani 1.000000 1 . . .
Ni1 Ni 0.0 0.0 0.0 0.02164(12) Uani 1.000000 2 S T P
O1 O 0.0358(3) 0.18822(19) 0.1440(2) 0.0248(4) Uani 1.000000 1 . . .
C1 C -0.4482(5) 0.3868(4) -0.2653(4) 0.0387(8) Uani 1.000000 1 . . .
H1 H -0.5067(5) 0.4436(4) -0.2452(4) 0.0464(10) Uiso 1.000000 1 R . .
N1 N -0.4987(3) 0.2988(3) -0.3918(3) 0.0325(6) Uani 1.000000 1 . . .
H1a H -0.5854(3) 0.2958(3) -0.4540(3) 0.0390(7) Uiso 1.000000 1 R . .
Mo2 Mo -0.20195(3) 0.40501(2) 0.43842(2) 0.01557(6) Uani 1.000000 1 . . .
O2 O 0.3318(3) 0.3461(2) 0.2495(2) 0.0309(5) Uani 1.000000 1 . . .
N2 N -0.0360(3) 0.1503(3) -0.2745(3) 0.0344(7) Uani 1.000000 1 . . .
H2 H 0.0429(3) 0.1922(3) -0.2771(3) 0.0413(8) Uiso 1.000000 1 R . .
C2 C -0.3092(4) 0.3967(4) -0.1610(4) 0.0371(8) Uani 1.000000 1 . . .
H2a H -0.2758(4) 0.4582(4) -0.0712(4) 0.0445(10) Uiso 1.000000 1 R . .
Mo3 Mo -0.11809(3) 0.47067(2) 0.22843(2) 0.01772(6) Uani 1.000000 1 . . .
O3 O -0.2568(3) 0.3256(2) 0.1032(2) 0.0273(5) Uani 1.000000 1 . . .
N3 N 0.2018(3) 0.0742(2) -0.0090(2) 0.0207(5) Uani 1.000000 1 . . .
C3 C -0.2221(4) 0.3161(3) -0.1908(4) 0.0338(7) Uani 1.000000 1 . . .
H3 H -0.1271(4) 0.3238(3) -0.1215(4) 0.0406(9) Uiso 1.000000 1 R . .
Mo4 Mo 0.06811(3) 0.26552(2) 0.48282(2) 0.01918(6) Uani 1.000000 1 . . .
O4 O 0.0690(2) 0.44687(19) 0.2117(2) 0.0217(4) Uani 1.000000 1 . . .
N4 N 0.4250(3) 0.1741(3) 0.0099(3) 0.0314(6) Uani 1.000000 1 . . .
H4 H 0.5258(3) 0.2029(3) 0.0371(3) 0.0376(7) Uiso 1.000000 1 R . .
C4 C -0.2755(4) 0.2197(3) -0.3280(3) 0.0257(6) Uani 1.000000 1 . . .
O5 O -0.1567(3) 0.5768(2) 0.1628(2) 0.0292(5) Uani 1.000000 1 . . .
C5 C -0.4212(4) 0.2126(3) -0.4293(3) 0.0250(6) Uani 1.000000 1 . . .
O6 O -0.2227(2) 0.51493(19) 0.34848(19) 0.0184(4) Uani 1.000000 1 . . .
C6 C -0.4855(4) 0.1187(3) -0.5678(4) 0.0348(8) Uani 1.000000 1 . . .
H6 H -0.5828(4) 0.1131(3) -0.6330(4) 0.0417(9) Uiso 1.000000 1 R . .
O7 O -0.2989(2) 0.4696(2) 0.5352(2) 0.0224(4) Uani 1.000000 1 . . .
C7 C -0.1932(4) 0.1335(3) -0.3711(3) 0.0290(7) Uani 1.000000 1 . . .
O8 O -0.3317(3) 0.2614(2) 0.3078(2) 0.0255(5) Uani 1.000000 1 . . .
C8 C -0.2547(4) 0.0459(3) -0.5048(4) 0.0345(8) Uani 1.000000 1 . . .
H8 H -0.1977(4) -0.0095(3) -0.5318(4) 0.0414(9) Uiso 1.000000 1 R . .
O9 O -0.0643(2) 0.34867(18) 0.56238(19) 0.0172(4) Uani 1.000000 1 . . .
C9 C -0.0002(4) 0.1071(3) -0.1810(3) 0.0219(6) Uani 1.000000 1 . . .
O10 O -0.0057(2) 0.39740(18) 0.38706(19) 0.0175(4) Uani 1.000000 1 . . .
C10 C 0.1684(3) 0.1289(3) -0.0970(3) 0.0214(6) Uani 1.000000 1 . . .
O11 O 0.1710(3) 0.2233(2) 0.6063(2) 0.0312(5) Uani 1.000000 1 . . .
C11 C 0.3069(4) 0.1919(3) -0.0850(3) 0.0289(7) Uani 1.000000 1 . . .
H11 H 0.3187(4) 0.2378(3) -0.1320(3) 0.0347(8) Uiso 1.000000 1 R . .
O12 O 0.2240(2) 0.2849(2) 0.4193(2) 0.0212(4) Uani 1.000000 1 . . .
C12 C -0.4013(5) 0.0365(3) -0.6035(4) 0.0350(8) Uani 1.000000 1 . . .
H12 H -0.4415(5) -0.0263(3) -0.6940(4) 0.0420(9) Uiso 1.000000 1 R . .
O13 O -0.1032(2) 0.0505(2) -0.1633(2) 0.0246(4) Uani 1.000000 1 . . .
C13 C 0.3576(4) 0.1041(3) 0.0534(3) 0.0264(6) Uani 1.000000 1 . . .
H13 H 0.4138(4) 0.0799(3) 0.1194(3) 0.0316(8) Uiso 1.000000 1 R . .
O14 O -0.0715(3) 0.1267(2) 0.3511(2) 0.0328(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
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'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'
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'
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 -1.68402 0.70339 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
Mo2 Mo1 O1 140.10(7) 2_566 . ?
O2 Mo1 O1 104.13(11) . . ?
O2 Mo1 Mo2 115.72(8) . 2_566 ?
Mo3 Mo1 O1 89.90(7) . . ?
Mo3 Mo1 Mo2 63.591(7) . 2_566 ?
Mo3 Mo1 O2 135.19(8) . . ?
Mo4 Mo1 O1 88.05(7) . . ?
Mo4 Mo1 Mo2 62.724(7) . 2_566 ?
Mo4 Mo1 O2 135.01(8) . . ?
Mo4 Mo1 Mo3 86.864(8) . . ?
O4 Mo1 O1 98.39(9) . . ?
O4 Mo1 Mo2 74.26(6) . 2_566 ?
O4 Mo1 O2 104.62(10) . . ?
O4 Mo1 Mo3 30.61(6) . . ?
O4 Mo1 Mo4 116.38(6) . . ?
O7 Mo1 O1 166.23(9) 2_566 . ?
O7 Mo1 Mo2 26.20(5) 2_566 2_566 ?
O7 Mo1 O2 89.52(9) 2_566 . ?
O7 Mo1 Mo3 81.37(5) 2_566 . ?
O7 Mo1 Mo4 80.90(5) 2_566 . ?
O7 Mo1 O4 79.46(8) 2_566 . ?
O10 Mo1 O1 96.41(8) . . ?
O10 Mo1 Mo2 43.71(4) . 2_566 ?
O10 Mo1 O2 159.41(9) . . ?
O10 Mo1 Mo3 44.74(4) . . ?
O10 Mo1 Mo4 43.25(4) . . ?
O10 Mo1 O4 73.19(7) . . ?
O10 Mo1 O7 69.90(7) . 2_566 ?
O12 Mo1 O1 96.93(9) . . ?
O12 Mo1 Mo2 72.63(6) . 2_566 ?
O12 Mo1 O2 103.60(10) . . ?
O12 Mo1 Mo3 116.86(6) . . ?
O12 Mo1 Mo4 31.41(6) . . ?
O12 Mo1 O4 143.33(8) . . ?
O12 Mo1 O7 77.84(8) . 2_566 ?
O12 Mo1 O10 72.13(7) . . ?
O1 Ni1 O1 180.0 2 . ?
N3 Ni1 O1 88.32(9) . . ?
N3 Ni1 O1 91.68(9) 2 . ?
N3 Ni1 O1 91.68(9) . 2 ?
N3 Ni1 O1 88.32(9) 2 2 ?
N3 Ni1 N3 180.0 2 . ?
O13 Ni1 O1 89.43(8) 2 . ?
O13 Ni1 O1 90.57(8) 2 2 ?
O13 Ni1 O1 89.43(8) . 2 ?
O13 Ni1 O1 90.57(8) . . ?
O13 Ni1 N3 79.37(9) 2 2 ?
O13 Ni1 N3 100.63(9) . 2 ?
O13 Ni1 N3 79.37(9) . . ?
O13 Ni1 N3 100.63(9) 2 . ?
O13 Ni1 O13 180.0 2 . ?
Ni1 O1 Mo1 147.74(13) . . ?
N1 C1 H1 119.5(2) . . ?
C2 C1 H1 119.5(2) . . ?
C2 C1 N1 121.0(3) . . ?
H1a N1 C1 118.4(2) . . ?
C5 N1 C1 123.2(3) . . ?
C5 N1 H1a 118.40(18) . . ?
O6 Mo2 Mo1 89.21(6) . 2_566 ?
O7 Mo2 Mo1 34.73(7) . 2_566 ?
O7 Mo2 O6 98.13(9) . . ?
O8 Mo2 Mo1 140.84(8) . 2_566 ?
O8 Mo2 O6 100.84(9) . . ?
O8 Mo2 O7 106.11(10) . . ?
O9 Mo2 Mo1 87.03(6) . 2_566 ?
O9 Mo2 O6 148.77(8) . . ?
O9 Mo2 O7 96.27(9) . . ?
O9 Mo2 O8 101.55(9) . . ?
O10 Mo2 Mo1 121.66(5) . 2_566 ?
O10 Mo2 Mo1 46.38(5) 2_566 2_566 ?
O10 Mo2 O6 78.23(8) . . ?
O10 Mo2 O6 78.17(7) 2_566 . ?
O10 Mo2 O7 156.37(8) . . ?
O10 Mo2 O7 81.11(8) 2_566 . ?
O10 Mo2 O8 97.49(9) . . ?
O10 Mo2 O8 172.77(9) 2_566 . ?
O10 Mo2 O9 77.51(7) . . ?
O10 Mo2 O9 76.88(7) 2_566 . ?
C7 N2 H2 116.90(16) . . ?
C9 N2 H2 116.90(17) . . ?
C9 N2 C7 126.2(3) . . ?
H2a C2 C1 120.3(2) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2a 120.3(2) . . ?
O3 Mo3 Mo1 92.23(8) . . ?
Mo4 Mo3 Mo1 114.723(9) 2_566 . ?
Mo4 Mo3 O3 139.33(8) 2_566 . ?
O4 Mo3 Mo1 30.49(6) . . ?
O4 Mo3 O3 101.65(10) . . ?
O4 Mo3 Mo4 117.14(6) . 2_566 ?
O5 Mo3 Mo1 131.21(8) . . ?
O5 Mo3 O3 104.19(11) . . ?
O5 Mo3 Mo4 81.17(7) . 2_566 ?
O5 Mo3 O4 100.72(10) . . ?
O6 Mo3 Mo1 123.68(5) . . ?
O6 Mo3 O3 97.68(9) . . ?
O6 Mo3 Mo4 42.33(6) . 2_566 ?
O6 Mo3 O4 147.45(8) . . ?
O6 Mo3 O5 99.57(9) . . ?
O9 Mo3 Mo1 85.58(5) 2_566 . ?
O9 Mo3 O3 165.65(8) 2_566 . ?
O9 Mo3 Mo4 33.60(5) 2_566 2_566 ?
O9 Mo3 O4 83.55(8) 2_566 . ?
O9 Mo3 O5 87.74(9) 2_566 . ?
O9 Mo3 O6 72.09(7) 2_566 . ?
O10 Mo3 Mo1 49.74(5) . . ?
O10 Mo3 O3 96.52(9) . . ?
O10 Mo3 Mo4 80.97(5) . 2_566 ?
O10 Mo3 O4 77.94(8) . . ?
O10 Mo3 O5 159.02(9) . . ?
O10 Mo3 O6 74.04(7) . . ?
O10 Mo3 O9 71.29(6) . 2_566 ?
C10 N3 Ni1 111.65(18) . . ?
C13 N3 Ni1 141.7(2) . . ?
C13 N3 C10 105.8(2) . . ?
H3 C3 C2 119.9(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.89(19) . . ?
Mo3 Mo4 Mo1 115.655(8) 2_566 . ?
O6 Mo4 Mo1 86.23(5) 2_566 . ?
O6 Mo4 Mo3 33.98(5) 2_566 2_566 ?
O9 Mo4 Mo1 124.10(5) . . ?
O9 Mo4 Mo3 41.23(6) . 2_566 ?
O9 Mo4 O6 71.40(7) . 2_566 ?
O10 Mo4 Mo1 49.41(5) . . ?
O10 Mo4 Mo3 82.25(5) . 2_566 ?
O10 Mo4 O6 72.46(7) . 2_566 ?
O10 Mo4 O9 74.86(7) . . ?
O11 Mo4 Mo1 130.61(8) . . ?
O11 Mo4 Mo3 79.34(7) . 2_566 ?
O11 Mo4 O6 85.36(9) . 2_566 ?
O11 Mo4 O9 98.66(9) . . ?
O11 Mo4 O10 157.82(9) . . ?
O12 Mo4 Mo1 31.58(6) . . ?
O12 Mo4 Mo3 116.43(6) . 2_566 ?
O12 Mo4 O6 82.48(8) . 2_566 ?
O12 Mo4 O9 146.95(8) . . ?
O12 Mo4 O10 78.24(8) . . ?
O12 Mo4 O11 99.04(10) . . ?
O14 Mo4 Mo1 91.09(8) . . ?
O14 Mo4 Mo3 140.47(8) . 2_566 ?
O14 Mo4 O6 167.13(10) . 2_566 ?
O14 Mo4 O9 100.04(10) . . ?
O14 Mo4 O10 96.29(10) . . ?
O14 Mo4 O11 105.78(11) . . ?
O14 Mo4 O12 101.67(10) . . ?
Mo3 O4 Mo1 118.90(10) . . ?
C11 N4 H4 125.95(17) . . ?
C13 N4 H4 125.95(18) . . ?
C13 N4 C11 108.1(3) . . ?
C5 C4 C3 117.4(3) . . ?
C7 C4 C3 125.1(3) . . ?
C7 C4 C5 117.5(3) . . ?
C4 C5 N1 118.7(3) . . ?
C6 C5 N1 119.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
Mo3 O6 Mo2 109.68(9) . . ?
Mo4 O6 Mo2 108.36(8) 2_566 . ?
Mo4 O6 Mo3 103.69(8) 2_566 . ?
H6 C6 C5 120.8(2) . . ?
C12 C6 C5 118.3(3) . . ?
C12 C6 H6 120.8(2) . . ?
Mo2 O7 Mo1 119.07(10) . 2_566 ?
C4 C7 N2 118.6(3) . . ?
C8 C7 N2 120.8(3) . . ?
C8 C7 C4 120.2(3) . . ?
H8 C8 C7 119.0(2) . . ?
C12 C8 C7 121.9(3) . . ?
C12 C8 H8 119.0(2) . . ?
Mo3 O9 Mo2 110.87(8) 2_566 . ?
Mo4 O9 Mo2 108.13(9) . . ?
Mo4 O9 Mo3 105.17(8) . 2_566 ?
C10 C9 N2 117.3(3) . . ?
O13 C9 N2 122.9(3) . . ?
O13 C9 C10 119.8(3) . . ?
Mo2 O10 Mo1 165.33(9) . . ?
Mo2 O10 Mo1 89.91(6) 2_566 . ?
Mo3 O10 Mo1 85.52(6) . . ?
Mo3 O10 Mo2 91.20(7) . . ?
Mo3 O10 Mo2 98.08(7) . 2_566 ?
Mo4 O10 Mo1 87.34(6) . . ?
Mo4 O10 Mo2 91.58(7) . . ?
Mo4 O10 Mo2 98.28(7) . 2_566 ?
Mo4 O10 Mo3 162.12(9) . . ?
C9 C10 N3 116.3(2) . . ?
C11 C10 N3 109.3(3) . . ?
C11 C10 C9 134.5(3) . . ?
C10 C11 N4 105.8(3) . . ?
H11 C11 N4 127.10(17) . . ?
H11 C11 C10 127.10(18) . . ?
Mo4 O12 Mo1 117.01(10) . . ?
C8 C12 C6 120.4(3) . . ?
H12 C12 C6 119.8(2) . . ?
H12 C12 C8 119.8(2) . . ?
C9 O13 Ni1 112.21(19) . 2 ?
N4 C13 N3 111.0(3) . . ?
H13 C13 N3 124.48(17) . . ?
H13 C13 N4 124.48(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 O1 1.721(2) . ?
Mo1 Mo2 3.4526(4) 2_566 ?
Mo1 O2 1.683(2) . ?
Mo1 Mo3 3.2653(4) . ?
Mo1 Mo4 3.2879(4) . ?
Mo1 O4 1.893(2) . ?
Mo1 O7 2.251(2) 2_566 ?
Mo1 O10 2.4995(19) . ?
Mo1 O12 1.9325(19) . ?
Ni1 O1 2.090(2) . ?
Ni1 O1 2.090(2) 2 ?
Ni1 N3 2.063(2) 2 ?
Ni1 N3 2.063(2) . ?
Ni1 O13 2.150(2) . ?
Ni1 O13 2.150(2) 2 ?
C1 H1 0.9300 . ?
C1 N1 1.308(5) . ?
C1 C2 1.383(5) . ?
N1 H1a 0.8600 . ?
N1 C5 1.350(4) . ?
Mo2 O6 1.9319(19) . ?
Mo2 O7 1.744(2) . ?
Mo2 O8 1.679(2) . ?
Mo2 O9 1.9433(19) . ?
Mo2 O10 2.1687(19) . ?
Mo2 O10 2.3856(19) 2_566 ?
N2 H2 0.8600 . ?
N2 C7 1.433(4) . ?
N2 C9 1.332(4) . ?
C2 H2a 0.9300 . ?
C2 C3 1.354(5) . ?
Mo3 O3 1.698(2) . ?
Mo3 Mo4 3.4420(4) 2_566 ?
Mo3 O4 1.899(2) . ?
Mo3 O5 1.694(2) . ?
Mo3 O6 1.9800(19) . ?
Mo3 O9 2.3503(19) 2_566 ?
Mo3 O10 2.3056(18) . ?
N3 C10 1.377(4) . ?
N3 C13 1.308(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.425(5) . ?
Mo4 O6 2.386(2) 2_566 ?
Mo4 O9 1.9737(19) . ?
Mo4 O10 2.2551(18) . ?
Mo4 O11 1.708(2) . ?
Mo4 O12 1.923(2) . ?
Mo4 O14 1.680(2) . ?
N4 H4 0.8600 . ?
N4 C11 1.359(4) . ?
N4 C13 1.334(4) . ?
C4 C5 1.418(4) . ?
C4 C7 1.403(5) . ?
C5 C6 1.413(5) . ?
C6 H6 0.9300 . ?
C6 C12 1.362(5) . ?
C7 C8 1.355(5) . ?
C8 H8 0.9300 . ?
C8 C12 1.400(5) . ?
C9 C10 1.459(4) . ?
C9 O13 1.241(3) . ?
C10 C11 1.354(4) . ?
C11 H11 0.9300 . ?
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
Ni1 N3 C10 C9 -9.1(2) . . . . ?
Ni1 N3 C10 C9 -9.1(2) 2 . . . ?
Ni1 N3 C10 C11 171.6(2) . . . . ?
Ni1 N3 C10 C11 171.6(2) 2 . . . ?
Ni1 N3 C13 N4 -167.9(4) 2 . . . ?
Ni1 N3 C13 N4 -167.9(4) . . . . ?
Ni1 O13 C9 N2 -178.4(2) 2 . . . ?
Ni1 O13 C9 N2 -178.4(2) . . . . ?
Ni1 O13 C9 C10 1.4(2) 2 . . . ?
Ni1 O13 C9 C10 1.4(2) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
C1 N1 C5 C6 178.6(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
N1 C5 C4 C3 1.7(3) . . . . ?
N1 C5 C4 C7 -176.7(3) . . . . ?
N1 C5 C6 C12 177.4(3) . . . . ?
N2 C7 C4 C3 -6.6(3) . . . . ?
N2 C7 C4 C5 171.6(3) . . . . ?
N2 C7 C8 C12 -173.7(3) . . . . ?
N2 C9 C10 N3 -174.9(3) . . . . ?
N2 C9 C10 C11 4.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C7 178.3(3) . . . . ?
N3 C10 C9 O13 5.3(3) . . . . ?
N3 C10 C11 N4 0.6(3) . . . . ?
N3 C13 N4 C11 0.7(3) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C7 C8 -179.5(3) . . . . ?
N4 C11 C10 C9 -178.5(2) . . . . ?
C4 C5 C6 C12 -2.1(3) . . . . ?
C4 C7 C8 C12 -1.0(4) . . . . ?
C5 C6 C12 C8 -0.2(4) . . . . ?
C6 C12 C8 C7 1.8(4) . . . . ?
