#------------------------------------------------------------------------------
#$Date: 2020-11-29 04:40:22 +0200 (Sun, 29 Nov 2020) $
#$Revision: 259301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/15/7241508.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_7241508
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 O14 Zn0.5'
_chemical_formula_sum            'C13 H11 Mo4 N4 O14 Zn0.5'
_chemical_formula_weight         863.674
_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.cc249jcc
_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                111.960(5)
_cell_angle_beta                 112.088(4)
_cell_angle_gamma                96.905(5)
_cell_formula_units_Z            2
_cell_length_a                   9.442(2)
_cell_length_b                   11.678(3)
_cell_length_c                   11.863(3)
_cell_measurement_reflns_used    1575
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1071.1(5)
_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      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 0.9997
_diffrn_measured_fraction_theta_max 0.9892
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8081
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9892
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.08
_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    2.916
_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    2.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810.943
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.3951
_refine_diff_density_min         -1.4879
_refine_diff_density_rms         0.3663
_refine_ls_d_res_high            0.7434
_refine_ls_d_res_low             9.7851
_refine_ls_goodness_of_fit_ref   1.0241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0241
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0761
_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                3627
_reflns_number_total             5411
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01239d2.cif
_cod_data_source_block           3
_cod_database_code               7241508
_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:
 N1(H1), C1(H1a), 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
Zn1 Zn 0.0 0.0 0.0 0.0218(2) Uani 1.000000 2 S T P
Mo1 Mo 0.20279(5) -0.40566(4) -0.43859(4) 0.01583(11) Uani 1.000000 1 . . .
N1 N -0.4974(6) 0.2989(5) -0.3901(5) 0.0326(13) Uani 1.000000 1 . . .
H1 H -0.5845(6) 0.2962(5) -0.4523(5) 0.0392(15) Uiso 1.000000 1 R . .
O3 O -0.3300(4) -0.3478(4) -0.2473(4) 0.0313(10) Uani 1.000000 1 . . .
C1 C -0.4468(8) 0.3872(7) -0.2636(7) 0.0380(16) Uani 1.000000 1 . . .
H1a H -0.5041(8) 0.4447(7) -0.2437(7) 0.046(2) Uiso 1.000000 1 R . .
Mo2 Mo -0.16846(6) -0.33923(5) -0.27577(5) 0.01965(12) Uani 1.000000 1 . . .
O2 O -0.0325(4) -0.1939(4) -0.1460(4) 0.0265(9) Uani 1.000000 1 . . .
N2 N 0.4242(5) 0.1750(5) 0.0115(5) 0.0305(12) Uani 1.000000 1 . . .
H2 H 0.5255(5) 0.2044(5) 0.0392(5) 0.0366(15) Uiso 1.000000 1 R . .
C2 C -0.3089(7) 0.3944(6) -0.1605(6) 0.0353(16) Uani 1.000000 1 . . .
H2a H -0.2750(7) 0.4542(6) -0.0703(6) 0.0423(19) Uiso 1.000000 1 R . .
Mo3 Mo 0.11810(5) -0.47384(5) -0.22976(5) 0.01818(12) Uani 1.000000 1 . . .
O11 O -0.1690(5) -0.2215(4) -0.6035(4) 0.0312(10) Uani 1.000000 1 . . .
N3 N 0.2003(5) 0.0744(4) -0.0076(4) 0.0188(10) Uani 1.000000 1 . . .
C3 C -0.2224(7) 0.3126(6) -0.1925(6) 0.0341(16) Uani 1.000000 1 . . .
H3 H -0.1273(7) 0.3190(6) -0.1237(6) 0.0409(19) Uiso 1.000000 1 R . .
Mo4 Mo -0.06730(6) -0.26561(5) -0.48186(5) 0.01996(12) Uani 1.000000 1 . . .
O14 O 0.0051(4) -0.3993(3) -0.3875(3) 0.0170(8) Uani 1.000000 1 . . .
N4 N -0.0369(6) 0.1474(5) -0.2761(5) 0.0340(13) Uani 1.000000 1 . . .
H4 H 0.0431(6) 0.1872(5) -0.2794(5) 0.0408(16) Uiso 1.000000 1 R . .
C4 C -0.2752(7) 0.2189(5) -0.3280(6) 0.0235(13) Uani 1.000000 1 . . .
O13 O -0.2238(4) -0.2862(4) -0.4192(4) 0.0229(9) Uani 1.000000 1 . . .
C5 C -0.4211(6) 0.2123(6) -0.4286(6) 0.0235(13) Uani 1.000000 1 . . .
O8 O 0.3009(4) -0.4678(4) -0.5346(4) 0.0230(9) Uani 1.000000 1 . . .
C6 C -0.4872(7) 0.1195(6) -0.5673(6) 0.0343(16) Uani 1.000000 1 . . .
H6 H -0.5851(7) 0.1142(6) -0.6321(6) 0.0412(19) Uiso 1.000000 1 R . .
O6 O 0.1577(5) -0.5796(4) -0.1647(4) 0.0295(10) Uani 1.000000 1 . . .
C7 C -0.4022(7) 0.0381(6) -0.6024(6) 0.0335(15) Uani 1.000000 1 . . .
H7 H -0.4420(7) -0.0240(6) -0.6927(6) 0.0402(18) Uiso 1.000000 1 R . .
O4 O -0.0694(4) -0.4508(3) -0.2128(4) 0.0212(9) Uani 1.000000 1 . . .
C8 C -0.2563(7) 0.0474(6) -0.5039(7) 0.0348(16) Uani 1.000000 1 . . .
H8 H -0.1997(7) -0.0081(6) -0.5307(7) 0.0417(19) Uiso 1.000000 1 R . .
O10 O 0.0656(4) -0.3475(3) -0.5614(3) 0.0181(8) Uani 1.000000 1 . . .
C9 C -0.1943(7) 0.1330(6) -0.3724(6) 0.0304(15) Uani 1.000000 1 . . .
C10 C -0.0030(6) 0.1049(5) -0.1820(6) 0.0221(12) Uani 1.000000 1 . . .
O5 O 0.2571(4) -0.3296(4) -0.1056(4) 0.0279(10) Uani 1.000000 1 . . .
O1 O -0.1072(4) 0.0487(4) -0.1660(4) 0.0250(9) Uani 1.000000 1 . . .
C11 C 0.1672(6) 0.1277(5) -0.0962(5) 0.0197(12) Uani 1.000000 1 . . .
O7 O 0.2230(4) -0.5164(3) -0.3498(4) 0.0192(8) Uani 1.000000 1 . . .
C12 C 0.3060(7) 0.1903(6) -0.0850(6) 0.0279(14) Uani 1.000000 1 . . .
H12 H 0.3175(7) 0.2345(6) -0.1335(6) 0.0335(17) Uiso 1.000000 1 R . .
O9 O 0.3323(4) -0.2631(4) -0.3082(4) 0.0262(9) Uani 1.000000 1 . . .
C13 C 0.3569(6) 0.1063(6) 0.0562(5) 0.0259(13) Uani 1.000000 1 . . .
H13 H 0.4137(6) 0.0840(6) 0.1238(5) 0.0311(16) Uiso 1.000000 1 R . .
O12 O 0.0740(5) -0.1285(4) -0.3500(4) 0.0331(10) 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'
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'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'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
O2 Zn1 O2 180.0 . 2 ?
N3 Zn1 O2 91.77(16) . . ?
N3 Zn1 O2 91.77(16) 2 2 ?
N3 Zn1 O2 88.23(16) . 2 ?
N3 Zn1 O2 88.23(16) 2 . ?
N3 Zn1 N3 180.0 2 . ?
O1 Zn1 O2 90.08(14) . . ?
O1 Zn1 O2 90.08(14) 2 2 ?
O1 Zn1 O2 89.92(14) . 2 ?
O1 Zn1 O2 89.92(14) 2 . ?
O1 Zn1 N3 80.08(15) . . ?
O1 Zn1 N3 99.92(15) . 2 ?
O1 Zn1 N3 99.92(15) 2 . ?
O1 Zn1 N3 80.08(15) 2 2 ?
O1 Zn1 O1 180.0 2 . ?
O14 Mo1 Mo2 121.21(9) . 2_544 ?
O14 Mo1 Mo2 46.05(8) 2_544 2_544 ?
O8 Mo1 Mo2 35.38(11) . 2_544 ?
O8 Mo1 O14 156.58(14) . . ?
O8 Mo1 O14 81.44(14) . 2_544 ?
O10 Mo1 Mo2 87.39(10) . 2_544 ?
O10 Mo1 O14 77.42(13) . 2_544 ?
O10 Mo1 O14 77.60(13) . . ?
O10 Mo1 O8 96.39(16) . . ?
O7 Mo1 Mo2 88.74(10) . 2_544 ?
O7 Mo1 O14 78.27(14) . . ?
O7 Mo1 O14 77.85(13) . 2_544 ?
O7 Mo1 O8 98.08(16) . . ?
O7 Mo1 O10 149.03(14) . . ?
O9 Mo1 Mo2 141.34(13) . 2_544 ?
O9 Mo1 O14 97.42(15) . . ?
O9 Mo1 O14 172.57(15) . 2_544 ?
O9 Mo1 O8 105.97(17) . . ?
O9 Mo1 O10 100.73(17) . . ?
O9 Mo1 O7 101.38(17) . . ?
C1 N1 H1 118.0(4) . . ?
C5 N1 H1 118.0(3) . . ?
C5 N1 C1 124.0(6) . . ?
H1a C1 N1 120.0(4) . . ?
C2 C1 N1 120.0(6) . . ?
C2 C1 H1a 120.0(4) . . ?
O3 Mo2 Mo1 116.20(13) . 2_544 ?
O2 Mo2 Mo1 139.33(12) . 2_544 ?
O2 Mo2 O3 104.44(18) . . ?
Mo3 Mo2 Mo1 63.602(14) . 2_544 ?
Mo3 Mo2 O3 134.64(15) . . ?
Mo3 Mo2 O2 89.34(13) . . ?
Mo4 Mo2 Mo1 63.300(14) . 2_544 ?
Mo4 Mo2 O3 135.33(15) . . ?
Mo4 Mo2 O2 87.15(12) . . ?
Mo4 Mo2 Mo3 87.440(16) . . ?
O14 Mo2 Mo1 43.72(7) . 2_544 ?
O14 Mo2 O3 159.91(15) . . ?
O14 Mo2 O2 95.63(14) . . ?
O14 Mo2 Mo3 44.93(8) . . ?
O14 Mo2 Mo4 43.69(8) . . ?
O13 Mo2 Mo1 73.05(11) . 2_544 ?
O13 Mo2 O3 103.92(18) . . ?
O13 Mo2 O2 96.58(17) . . ?
O13 Mo2 Mo3 117.37(10) . . ?
O13 Mo2 Mo4 31.42(10) . . ?
O13 Mo2 O14 72.46(13) . . ?
O8 Mo2 Mo1 26.40(9) 2_544 2_544 ?
O8 Mo2 O3 89.80(16) 2_544 . ?
O8 Mo2 O2 165.70(15) 2_544 . ?
O8 Mo2 Mo3 81.36(10) 2_544 . ?
O8 Mo2 Mo4 81.64(9) 2_544 . ?
O8 Mo2 O14 70.12(11) 2_544 . ?
O8 Mo2 O13 78.36(15) 2_544 . ?
O4 Mo2 Mo1 74.10(10) . 2_544 ?
O4 Mo2 O3 103.93(18) . . ?
O4 Mo2 O2 98.41(17) . . ?
O4 Mo2 Mo3 30.72(10) . . ?
O4 Mo2 Mo4 117.04(10) . . ?
O4 Mo2 O14 73.40(13) . . ?
O4 Mo2 O13 143.78(15) . . ?
O4 Mo2 O8 79.05(14) . 2_544 ?
Mo2 O2 Zn1 145.7(2) . 2 ?
C12 N2 H2 125.9(3) . . ?
C13 N2 H2 125.9(3) . . ?
C13 N2 C12 108.2(5) . . ?
H2a C2 C1 120.4(4) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2a 120.4(4) . . ?
Mo4 Mo3 Mo2 114.804(18) 2_544 . ?
O14 Mo3 Mo2 49.27(8) . . ?
O14 Mo3 Mo4 81.32(8) . 2_544 ?
O6 Mo3 Mo2 131.92(13) . . ?
O6 Mo3 Mo4 80.87(13) . 2_544 ?
O6 Mo3 O14 159.23(15) . . ?
O4 Mo3 Mo2 30.89(11) . . ?
O4 Mo3 Mo4 117.00(11) . 2_544 ?
O4 Mo3 O14 77.78(14) . . ?
O4 Mo3 O6 101.03(17) . . ?
O10 Mo3 Mo2 85.76(9) 2_544 . ?
O10 Mo3 Mo4 33.60(8) 2_544 2_544 ?
O10 Mo3 O14 71.60(12) 2_544 . ?
O10 Mo3 O6 87.63(15) 2_544 . ?
O10 Mo3 O4 83.41(13) 2_544 . ?
O5 Mo3 Mo2 91.67(14) . . ?
O5 Mo3 Mo4 139.31(13) . 2_544 ?
O5 Mo3 O14 95.81(16) . . ?
O5 Mo3 O6 104.66(19) . . ?
O5 Mo3 O4 101.68(17) . . ?
O5 Mo3 O10 165.31(15) . 2_544 ?
O7 Mo3 Mo2 123.33(11) . . ?
O7 Mo3 Mo4 42.58(10) . 2_544 ?
O7 Mo3 O14 74.13(13) . . ?
O7 Mo3 O6 99.40(17) . . ?
O7 Mo3 O4 147.38(15) . . ?
O7 Mo3 O10 72.29(13) . 2_544 ?
O7 Mo3 O5 97.37(16) . . ?
C11 N3 Zn1 111.8(3) . . ?
C13 N3 Zn1 141.8(4) . . ?
C13 N3 C11 105.5(5) . . ?
H3 C3 C2 119.5(4) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5(4) . . ?
Mo3 Mo4 Mo2 115.162(19) 2_544 . ?
O11 Mo4 Mo2 130.97(13) . . ?
O11 Mo4 Mo3 79.86(13) . 2_544 ?
O14 Mo4 Mo2 49.02(8) . . ?
O14 Mo4 Mo3 81.83(8) . 2_544 ?
O14 Mo4 O11 157.92(16) . . ?
O13 Mo4 Mo2 31.82(11) . . ?
O13 Mo4 Mo3 115.99(11) . 2_544 ?
O13 Mo4 O11 99.15(17) . . ?
O13 Mo4 O14 77.97(14) . . ?
O10 Mo4 Mo2 123.71(10) . . ?
O10 Mo4 Mo3 41.34(10) . 2_544 ?
O10 Mo4 O11 98.85(16) . . ?
O10 Mo4 O14 74.84(13) . . ?
O10 Mo4 O13 146.70(15) . . ?
O7 Mo4 Mo2 85.71(8) 2_544 . ?
O7 Mo4 Mo3 34.00(8) 2_544 2_544 ?
O7 Mo4 O11 86.17(16) 2_544 . ?
O7 Mo4 O14 71.75(12) 2_544 . ?
O7 Mo4 O13 82.02(14) 2_544 . ?
O7 Mo4 O10 71.49(13) 2_544 . ?
O12 Mo4 Mo2 91.33(14) . . ?
O12 Mo4 Mo3 140.36(13) . 2_544 ?
O12 Mo4 O11 105.4(2) . . ?
O12 Mo4 O14 96.58(17) . . ?
O12 Mo4 O13 102.14(17) . . ?
O12 Mo4 O10 99.76(16) . . ?
O12 Mo4 O7 166.72(17) . 2_544 ?
Mo2 O14 Mo1 164.90(16) . . ?
Mo2 O14 Mo1 90.23(11) . 2_544 ?
Mo3 O14 Mo1 97.90(13) . 2_544 ?
Mo3 O14 Mo1 91.00(13) . . ?
Mo3 O14 Mo2 85.80(11) . . ?
Mo4 O14 Mo1 91.34(12) . . ?
Mo4 O14 Mo1 98.83(12) . 2_544 ?
Mo4 O14 Mo2 87.29(12) . . ?
Mo4 O14 Mo3 161.91(16) . . ?
C9 N4 H4 116.9(3) . . ?
C10 N4 H4 116.9(3) . . ?
C10 N4 C9 126.2(5) . . ?
C5 C4 C3 117.3(6) . . ?
C9 C4 C3 125.6(6) . . ?
C9 C4 C5 117.0(5) . . ?
Mo4 O13 Mo2 116.77(18) . . ?
C4 C5 N1 118.4(5) . . ?
C6 C5 N1 119.7(5) . . ?
C6 C5 C4 121.9(6) . . ?
Mo2 O8 Mo1 118.22(17) 2_544 . ?
H6 C6 C5 121.2(4) . . ?
C7 C6 C5 117.6(6) . . ?
C7 C6 H6 121.2(4) . . ?
H7 C7 C6 119.8(4) . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8(4) . . ?
Mo3 O4 Mo2 118.40(18) . . ?
H8 C8 C7 118.7(4) . . ?
C9 C8 C7 122.6(6) . . ?
C9 C8 H8 118.7(4) . . ?
Mo3 O10 Mo1 110.30(16) 2_544 . ?
Mo4 O10 Mo1 108.27(16) . . ?
Mo4 O10 Mo3 105.06(14) . 2_544 ?
C4 C9 N4 118.4(6) . . ?
C8 C9 N4 120.8(6) . . ?
C8 C9 C4 120.5(6) . . ?
O1 C10 N4 122.8(5) . . ?
C11 C10 N4 116.9(5) . . ?
C11 C10 O1 120.3(5) . . ?
C10 O1 Zn1 110.7(3) . 2 ?
C10 C11 N3 116.4(5) . . ?
C12 C11 N3 109.7(5) . . ?
C12 C11 C10 133.9(6) . . ?
Mo3 O7 Mo1 109.64(17) . . ?
Mo4 O7 Mo1 108.92(15) 2_544 . ?
Mo4 O7 Mo3 103.42(14) 2_544 . ?
C11 C12 N2 105.5(5) . . ?
H12 C12 N2 127.2(3) . . ?
H12 C12 C11 127.2(4) . . ?
N3 C13 N2 111.1(5) . . ?
H13 C13 N2 124.5(3) . . ?
H13 C13 N3 124.5(3) . . ?
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
Zn1 O2 2.173(4) 2 ?
Zn1 O2 2.173(4) . ?
Zn1 N3 2.033(4) . ?
Zn1 N3 2.033(4) 2 ?
Zn1 O1 2.169(4) . ?
Zn1 O1 2.169(4) 2 ?
Mo1 Mo2 3.4430(9) 2_544 ?
Mo1 O14 2.170(3) . ?
Mo1 O14 2.379(3) 2_544 ?
Mo1 O8 1.737(4) . ?
Mo1 O10 1.949(4) . ?
Mo1 O7 1.935(4) . ?
Mo1 O9 1.680(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.315(8) . ?
N1 C5 1.352(7) . ?
O3 Mo2 1.681(4) . ?
C1 H1a 0.9300 . ?
C1 C2 1.377(8) . ?
Mo2 O2 1.713(4) . ?
Mo2 Mo3 3.2623(9) . ?
Mo2 Mo4 3.2802(9) . ?
Mo2 O14 2.479(3) . ?
Mo2 O13 1.937(4) . ?
Mo2 O8 2.262(4) 2_544 ?
Mo2 O4 1.904(4) . ?
N2 H2 0.8600 . ?
N2 C12 1.352(7) . ?
N2 C13 1.333(7) . ?
C2 H2a 0.9300 . ?
C2 C3 1.369(9) . ?
Mo3 Mo4 3.4383(10) 2_544 ?
Mo3 O14 2.310(4) . ?
Mo3 O6 1.694(4) . ?
Mo3 O4 1.894(4) . ?
Mo3 O10 2.352(3) 2_544 ?
Mo3 O5 1.700(4) . ?
Mo3 O7 1.977(3) . ?
O11 Mo4 1.704(4) . ?
N3 C11 1.370(7) . ?
N3 C13 1.308(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(8) . ?
Mo4 O14 2.269(4) . ?
Mo4 O13 1.915(3) . ?
Mo4 O10 1.971(3) . ?
Mo4 O7 2.392(4) 2_544 ?
Mo4 O12 1.683(4) . ?
N4 H4 0.8600 . ?
N4 C9 1.436(7) . ?
N4 C10 1.333(7) . ?
C4 C5 1.413(7) . ?
C4 C9 1.399(8) . ?
C5 C6 1.415(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.335(8) . ?
C10 O1 1.231(6) . ?
C10 C11 1.468(7) . ?
C11 C12 1.354(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
