#------------------------------------------------------------------------------
#$Date: 2020-05-23 04:22:48 +0300 (Sat, 23 May 2020) $
#$Revision: 252294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240569.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_7240569
loop_
_publ_author_name
'Dou, Ming-Yu'
'Zhong, Dan-Dan'
'Huang, Xianqiang'
'Yang, Guo-Yu'
_publ_section_title
;
 Imidazole-induced self-assembly of polyoxovanadate cluster organic
 framework for efficient Knoevenagel condensation under mild conditions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00660B
_journal_year                    2020
_chemical_formula_sum            'C12 H50 N4 Ni2 O42 V10'
_chemical_formula_weight         1549.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-26 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.177(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4747(16)
_cell_length_b                   9.2565(8)
_cell_length_c                   14.0833(12)
_cell_measurement_reflns_used    2288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1791
_cell_measurement_theta_min      2.455
_cell_volume                     2438.2(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6064
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    2.687
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1666
_reflns_number_total             2277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00660b2.cif
_cod_data_source_block           180720e
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7240569
_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.
;
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.643
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ni1 Ni 0.21942(5) 0.500000 0.61475(8) 0.0239(3) Uani 1 2 d S T P . .
V1 V 0.40861(7) 0.500000 0.61399(10) 0.0197(4) Uani 1 2 d S T P . .
V2 V 0.54593(5) 0.33501(11) 0.72892(7) 0.0260(3) Uani 1 1 d . . . . .
V3 V 0.63771(7) 0.500000 0.61516(10) 0.0215(4) Uani 1 2 d S T P . .
V4 V 0.500000 0.67587(14) 0.500000 0.0189(4) Uani 1 2 d S T P . .
N1 N 0.7734(7) 0.0451(15) 0.9883(10) 0.147(5) Uani 0.5 1 d D U P A -1
N2 N 0.6655(8) -0.0579(18) 0.9622(12) 0.151(5) Uani 0.5 1 d D U P A -1
H2 H 0.623895 -0.091447 0.932455 0.181 Uiso 0.5 1 calc R U P A -1
O1 O 0.5189(3) 0.500000 0.5981(4) 0.0195(12) Uani 1 2 d S T P . .
O2 O 0.44557(19) 0.3553(4) 0.6988(3) 0.0236(9) Uani 1 1 d . . . . .
O3 O 0.3235(3) 0.500000 0.6109(4) 0.0235(13) Uani 1 2 d S T P . .
O4 O 0.63449(19) 0.3538(4) 0.7009(3) 0.0252(9) Uani 1 1 d . . . . .
O5 O 0.5200(2) 0.2150(4) 0.6006(3) 0.0259(9) Uani 1 1 d . . . . .
O6 O 0.5603(3) 0.500000 0.8016(4) 0.0264(13) Uani 1 2 d S T P . .
O7 O 0.5618(2) 0.2081(5) 0.8084(3) 0.0379(11) Uani 1 1 d . . . . .
O8 O 0.59662(18) 0.6335(4) 0.5009(3) 0.0188(8) Uani 1 1 d . . . . .
O9 O 0.7193(3) 0.500000 0.6138(4) 0.0293(14) Uani 1 2 d S T P . .
O10 O 0.2417(2) 0.6601(4) 0.7211(3) 0.0333(10) Uani 1 1 d . . . . .
H10C H 0.205903 0.715700 0.714799 0.040 Uiso 1 1 d R U . . .
H10D H 0.277843 0.711890 0.721799 0.040 Uiso 1 1 d R U . . .
O11 O 0.1932(2) 0.6564(4) 0.5050(3) 0.0310(10) Uani 1 1 d . . . . .
H11C H 0.159611 0.715480 0.504303 0.037 Uiso 1 1 d R U . . .
H11D H 0.229781 0.704760 0.502633 0.037 Uiso 0.5 1 d R U P . .
H11A H 0.180631 0.600990 0.455003 0.037 Uiso 0.5 1 d R U P . .
O12 O 0.1185(3) 0.500000 0.6291(5) 0.0419(17) Uani 1 2 d S T P . .
H12 H 0.091855 0.574350 0.621174 0.050 Uiso 1 1 d R U . . .
O13 O 0.3534(3) 0.8447(6) 0.7240(6) 0.103(3) Uani 1 1 d . . . . .
H13C H 0.388331 0.796535 0.715215 0.123 Uiso 1 1 d R U . . .
H13D H 0.362521 0.934205 0.721675 0.123 Uiso 0.5 1 d R U P B 1
H13B H 0.328686 0.892774 0.674877 0.123 Uiso 0.5 1 d R U P C 2
C1 C 0.7123(9) 0.006(2) 0.9154(10) 0.143(5) Uani 0.5 1 d D U P A -1
H1 H 0.703993 0.018882 0.847676 0.172 Uiso 0.5 1 calc R U P A -1
C2 C 0.6959(10) -0.059(2) 1.0638(12) 0.148(5) Uani 0.5 1 d D U P A -1
H2A H 0.675510 -0.095346 1.111267 0.177 Uiso 0.5 1 calc R U P A -1
C3 C 0.7637(9) 0.005(3) 1.0807(10) 0.144(5) Uani 0.5 1 d D U P A -1
H3 H 0.796533 0.019067 1.142052 0.173 Uiso 0.5 1 calc R U P A -1
C4 C 0.8375(9) 0.115(2) 0.9789(15) 0.149(5) Uani 0.5 1 d D U P A -1
H4A H 0.867091 0.136430 1.045035 0.179 Uiso 0.5 1 calc R U P A -1
H4B H 0.823502 0.206636 0.945861 0.179 Uiso 0.5 1 calc R U P A -1
C5 C 0.8835(10) 0.037(3) 0.9251(15) 0.156(5) Uani 0.5 1 d D U P A -1
H5A H 0.858161 0.029187 0.855498 0.188 Uiso 0.5 1 calc R U P A -1
H5B H 0.894203 -0.059282 0.951744 0.188 Uiso 0.5 1 calc R U P A -1
C6 C 0.9531(12) 0.121(3) 0.937(2) 0.196(9) Uani 0.5 1 d D U P A -1
H6A H 0.982352 0.071938 0.902940 0.294 Uiso 0.5 1 calc R U P A -1
H6B H 0.942248 0.216599 0.910154 0.294 Uiso 0.5 1 calc R U P A -1
H6C H 0.978197 0.128360 1.006149 0.294 Uiso 0.5 1 calc R U P A -1
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'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O12 Ni1 O3 175.9(2) . . ?
O12 Ni1 O10 86.61(18) . . ?
O3 Ni1 O10 90.57(15) . . ?
O12 Ni1 O10 86.61(18) . 6_565 ?
O3 Ni1 O10 90.57(15) . 6_565 ?
O10 Ni1 O10 91.7(2) . 6_565 ?
O12 Ni1 O11 91.72(18) . 6_565 ?
O3 Ni1 O11 91.19(15) . 6_565 ?
O10 Ni1 O11 177.62(16) . 6_565 ?
O10 Ni1 O11 89.87(17) 6_565 6_565 ?
O12 Ni1 O11 91.72(18) . . ?
O3 Ni1 O11 91.18(15) . . ?
O10 Ni1 O11 89.87(17) . . ?
O10 Ni1 O11 177.62(16) 6_565 . ?
O11 Ni1 O11 88.5(2) 6_565 . ?
O3 V1 O2 103.31(17) . . ?
O3 V1 O2 103.31(17) . 6_565 ?
O2 V1 O2 95.8(2) . 6_565 ?
O3 V1 O8 98.83(18) . 5_666 ?
O2 V1 O8 89.85(16) . 5_666 ?
O2 V1 O8 155.16(16) 6_565 5_666 ?
O3 V1 O8 98.83(18) . 2_656 ?
O2 V1 O8 155.16(16) . 2_656 ?
O2 V1 O8 89.85(16) 6_565 2_656 ?
O8 V1 O8 75.6(2) 5_666 2_656 ?
O3 V1 O1 173.0(2) . . ?
O2 V1 O1 81.26(15) . . ?
O2 V1 O1 81.26(15) 6_565 . ?
O8 V1 O1 75.72(15) 5_666 . ?
O8 V1 O1 75.72(15) 2_656 . ?
O3 V1 V3 88.51(19) . 5_666 ?
O2 V1 V3 129.44(12) . 5_666 ?
O2 V1 V3 129.44(12) 6_565 5_666 ?
O8 V1 V3 39.59(11) 5_666 5_666 ?
O8 V1 V3 39.59(11) 2_656 5_666 ?
O1 V1 V3 84.51(14) . 5_666 ?
O3 V1 V2 136.59(14) . 6_565 ?
O2 V1 V2 83.91(13) . 6_565 ?
O2 V1 V2 33.46(12) 6_565 6_565 ?
O8 V1 V2 124.20(11) 5_666 6_565 ?
O8 V1 V2 87.74(11) 2_656 6_565 ?
O1 V1 V2 48.51(11) . 6_565 ?
V3 V1 V2 120.00(4) 5_666 6_565 ?
O3 V1 V2 136.59(14) . . ?
O2 V1 V2 33.46(12) . . ?
O2 V1 V2 83.91(13) 6_565 . ?
O8 V1 V2 87.74(11) 5_666 . ?
O8 V1 V2 124.20(11) 2_656 . ?
O1 V1 V2 48.51(11) . . ?
V3 V1 V2 120.00(4) 5_666 . ?
V2 V1 V2 58.76(4) 6_565 . ?
O7 V2 O6 104.8(2) . . ?
O7 V2 O4 101.9(2) . . ?
O6 V2 O4 92.0(2) . . ?
O7 V2 O2 102.5(2) . . ?
O6 V2 O2 91.7(2) . . ?
O4 V2 O2 153.45(18) . . ?
O7 V2 O5 99.8(2) . . ?
O6 V2 O5 155.40(19) . . ?
O4 V2 O5 83.18(16) . . ?
O2 V2 O5 82.58(16) . . ?
O7 V2 O1 173.2(2) . . ?
O6 V2 O1 81.97(16) . . ?
O4 V2 O1 78.02(16) . . ?
O2 V2 O1 76.50(16) . . ?
O5 V2 O1 73.43(15) . . ?
O7 V2 V2 137.54(17) . 6_565 ?
O6 V2 V2 32.77(14) . 6_565 ?
O4 V2 V2 84.68(12) . 6_565 ?
O2 V2 V2 84.31(12) . 6_565 ?
O5 V2 V2 122.63(11) . 6_565 ?
O1 V2 V2 49.20(9) . 6_565 ?
O7 V2 V4 130.60(17) . 5_666 ?
O6 V2 V4 124.63(14) . 5_666 ?
O4 V2 V4 78.49(12) . 5_666 ?
O2 V2 V4 77.80(12) . 5_666 ?
O5 V2 V4 30.77(11) . 5_666 ?
O1 V2 V4 42.67(9) . 5_666 ?
V2 V2 V4 91.86(3) 6_565 5_666 ?
O7 V2 V3 134.21(16) . . ?
O6 V2 V3 81.80(16) . . ?
O4 V2 V3 32.35(12) . . ?
O2 V2 V3 122.80(12) . . ?
O5 V2 V3 81.31(11) . . ?
O1 V2 V3 46.31(12) . . ?
V2 V2 V3 60.62(2) 6_565 . ?
V4 V2 V3 61.38(3) 5_666 . ?
O7 V2 V1 134.22(16) . . ?
O6 V2 V1 81.69(15) . . ?
O4 V2 V1 123.39(12) . . ?
O2 V2 V1 31.78(12) . . ?
O5 V2 V1 80.98(11) . . ?
O1 V2 V1 45.37(12) . . ?
V2 V2 V1 60.62(2) 6_565 . ?
V4 V2 V1 61.17(3) 5_666 . ?
V3 V2 V1 91.43(4) . . ?
O9 V3 O4 103.06(18) . 6_565 ?
O9 V3 O4 103.06(18) . . ?
O4 V3 O4 95.6(3) 6_565 . ?
O9 V3 O8 99.54(19) . . ?
O4 V3 O8 89.70(16) 6_565 . ?
O4 V3 O8 154.92(17) . . ?
O9 V3 O8 99.54(19) . 6_565 ?
O4 V3 O8 154.92(17) 6_565 6_565 ?
O4 V3 O8 89.70(16) . 6_565 ?
O8 V3 O8 75.9(2) . 6_565 ?
O9 V3 O1 173.5(3) . . ?
O4 V3 O1 81.23(15) 6_565 . ?
O4 V3 O1 81.23(15) . . ?
O8 V3 O1 75.37(15) . . ?
O8 V3 O1 75.37(15) 6_565 . ?
O9 V3 V1 89.4(2) . 5_666 ?
O4 V3 V1 129.41(13) 6_565 5_666 ?
O4 V3 V1 129.41(13) . 5_666 ?
O8 V3 V1 39.72(11) . 5_666 ?
O8 V3 V1 39.72(11) 6_565 5_666 ?
O1 V3 V1 84.09(14) . 5_666 ?
O9 V3 V2 136.33(15) . 6_565 ?
O4 V3 V2 33.46(11) 6_565 6_565 ?
O4 V3 V2 83.85(12) . 6_565 ?
O8 V3 V2 87.31(10) . 6_565 ?
O8 V3 V2 123.80(11) 6_565 6_565 ?
O1 V3 V2 48.44(10) . 6_565 ?
V1 V3 V2 119.58(4) 5_666 6_565 ?
O9 V3 V2 136.33(15) . . ?
O4 V3 V2 83.85(13) 6_565 . ?
O4 V3 V2 33.46(11) . . ?
O8 V3 V2 123.80(11) . . ?
O8 V3 V2 87.31(10) 6_565 . ?
O1 V3 V2 48.44(10) . . ?
V1 V3 V2 119.58(4) 5_666 . ?
V2 V3 V2 58.77(4) 6_565 . ?
O5 V4 O5 106.8(3) 6_565 5_666 ?
O5 V4 O8 97.09(16) 6_565 2_656 ?
O5 V4 O8 96.90(16) 5_666 2_656 ?
O5 V4 O8 96.90(16) 6_565 . ?
O5 V4 O8 97.10(16) 5_666 . ?
O8 V4 O8 156.4(2) 2_656 . ?
O5 V4 O1 87.41(17) 6_565 . ?
O5 V4 O1 165.78(19) 5_666 . ?
O8 V4 O1 80.66(17) 2_656 . ?
O8 V4 O1 81.12(17) . . ?
O5 V4 O1 165.78(19) 6_565 5_666 ?
O5 V4 O1 87.41(17) 5_666 5_666 ?
O8 V4 O1 81.12(17) 2_656 5_666 ?
O8 V4 O1 80.66(17) . 5_666 ?
O1 V4 O1 78.4(2) . 5_666 ?
O5 V4 V2 145.27(15) 6_565 5_666 ?
O5 V4 V2 38.46(14) 5_666 5_666 ?
O8 V4 V2 89.34(10) 2_656 5_666 ?
O8 V4 V2 89.90(10) . 5_666 ?
O1 V4 V2 127.32(12) . 5_666 ?
O1 V4 V2 48.95(11) 5_666 5_666 ?
O5 V4 V2 38.46(14) 6_565 6_565 ?
O5 V4 V2 145.27(15) 5_666 6_565 ?
O8 V4 V2 89.90(10) 2_656 6_565 ?
O8 V4 V2 89.34(10) . 6_565 ?
O1 V4 V2 48.95(11) . 6_565 ?
O1 V4 V2 127.32(12) 5_666 6_565 ?
V2 V4 V2 176.27(6) 5_666 6_565 ?
C1 N1 C3 107.7(9) . . ?
C1 N1 C4 129.5(11) . . ?
C3 N1 C4 122.8(10) . . ?
C2 N2 C1 110.1(9) . . ?
C2 N2 H2 124.9 . . ?
C1 N2 H2 124.9 . . ?
V4 O1 V4 101.6(2) 5_666 . ?
V4 O1 V1 93.96(16) 5_666 . ?
V4 O1 V1 93.96(16) . . ?
V4 O1 V3 93.24(15) 5_666 . ?
V4 O1 V3 93.24(15) . . ?
V1 O1 V3 168.6(3) . . ?
V4 O1 V2 170.0(2) 5_666 6_565 ?
V4 O1 V2 88.38(4) . 6_565 ?
V1 O1 V2 86.12(15) . 6_565 ?
V3 O1 V2 85.25(16) . 6_565 ?
V4 O1 V2 88.38(4) 5_666 . ?
V4 O1 V2 170.0(2) . . ?
V1 O1 V2 86.12(15) . . ?
V3 O1 V2 85.25(16) . . ?
V2 O1 V2 81.60(18) 6_565 . ?
V1 O2 V2 114.76(19) . . ?
V1 O3 Ni1 177.1(3) . . ?
V3 O4 V2 114.18(19) . . ?
V4 O5 V2 110.8(2) 5_666 . ?
V2 O6 V2 114.5(3) . 6_565 ?
V4 O8 V3 107.55(16) . . ?
V4 O8 V1 106.86(17) . 5_666 ?
V3 O8 V1 100.69(17) . 5_666 ?
Ni1 O10 H10C 111.0 . . ?
Ni1 O10 H10D 114.7 . . ?
H10C O10 H10D 108.2 . . ?
Ni1 O11 H11C 119.1 . . ?
Ni1 O11 H11D 111.2 . . ?
H11C O11 H11D 108.2 . . ?
Ni1 O11 H11A 98.6 . . ?
H11C O11 H11A 109.7 . . ?
H11D O11 H11A 109.6 . . ?
Ni1 O12 H12 123.9 . . ?
Ni1 O12 H12 123.94(4) . 6_565 ?
H12 O12 H12 108.1 . 6_565 ?
H13C O13 H13D 108.8 . . ?
H13C O13 H13B 116.9 . . ?
N1 C1 N2 107.5(9) . . ?
N1 C1 H1 126.3 . . ?
N2 C1 H1 126.3 . . ?
N2 C2 C3 106.3(9) . . ?
N2 C2 H2A 126.8 . . ?
C3 C2 H2A 126.8 . . ?
C2 C3 N1 108.4(9) . . ?
C2 C3 H3 125.8 . . ?
N1 C3 H3 125.8 . . ?
N1 C4 C5 118.9(12) . . ?
N1 C4 H4A 107.6 . . ?
C5 C4 H4A 107.6 . . ?
N1 C4 H4B 107.6 . . ?
C5 C4 H4B 107.6 . . ?
H4A C4 H4B 107.0 . . ?
C4 C5 C6 109.5(14) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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
Ni1 O12 2.032(6) . ?
Ni1 O3 2.042(5) . ?
Ni1 O10 2.066(4) . ?
Ni1 O10 2.066(4) 6_565 ?
Ni1 O11 2.075(4) 6_565 ?
Ni1 O11 2.075(4) . ?
V1 O3 1.647(5) . ?
V1 O2 1.806(4) . ?
V1 O2 1.806(4) 6_565 ?
V1 O8 2.015(4) 5_666 ?
V1 O8 2.015(4) 2_656 ?
V1 O1 2.221(5) . ?
V1 V3 3.0994(19) 5_666 ?
V1 V2 3.1132(15) 6_565 ?
V1 V2 3.1132(15) . ?
V2 O7 1.593(4) . ?
V2 O6 1.816(3) . ?
V2 O4 1.881(4) . ?
V2 O2 1.890(4) . ?
V2 O5 2.061(4) . ?
V2 O1 2.337(4) . ?
V2 V2 3.054(2) 6_565 ?
V2 V4 3.0980(10) 5_666 ?
V2 V3 3.1127(14) . ?
V3 O9 1.595(5) . ?
V3 O4 1.826(4) 6_565 ?
V3 O4 1.826(4) . ?
V3 O8 2.010(4) . ?
V3 O8 2.010(4) 6_565 ?
V3 O1 2.258(5) . ?
V4 O5 1.695(4) 6_565 ?
V4 O5 1.695(4) 5_666 ?
V4 O8 1.919(3) 2_656 ?
V4 O8 1.919(3) . ?
V4 O1 2.100(3) . ?
V4 O1 2.100(3) 5_666 ?
N1 C1 1.388(9) . ?
N1 C3 1.415(9) . ?
N1 C4 1.443(10) . ?
N2 C2 1.387(9) . ?
N2 C1 1.394(9) . ?
N2 H2 0.8600 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8499 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8501 . ?
O11 H11A 0.8500 . ?
O12 H12 0.8500 . ?
O12 H12 0.8501 6_565 ?
O13 H13C 0.8500 . ?
O13 H13D 0.8500 . ?
O13 H13B 0.8500 . ?
C1 H1 0.9300 . ?
C2 C3 1.407(10) . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.508(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.529(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
