#------------------------------------------------------------------------------
#$Date: 2020-05-23 04:22:48 +0300 (Sat, 23 May 2020) $
#$Revision: 252294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240567.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_7240567
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            'C56 H98 N16 Ni2 O13 V4'
_chemical_formula_weight         1524.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                 107.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6250(12)
_cell_length_b                   16.5741(14)
_cell_length_c                   16.2669(14)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.312
_cell_measurement_theta_min      2.458
_cell_volume                     3769.3(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1036
_diffrn_reflns_av_unetI/netI     0.1486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  26.312
_exptl_absorpt_correction_T_min  2.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2556
_reflns_number_total             6667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00660b2.cif
_cod_data_source_block           181109a
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7240567
_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   0.805
_shelx_estimated_absorpt_t_max   0.837
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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 0.500000 1.000000 0.500000 0.0493(4) Uani 1 2 d S . P . .
Ni2 Ni 0.500000 0.500000 0.500000 0.0529(5) Uani 1 2 d S . P . .
V1 V 0.44590(12) 0.84352(8) 0.33033(8) 0.0602(5) Uani 1 1 d . . . . .
V2 V 0.54705(12) 0.66025(8) 0.35878(8) 0.0613(5) Uani 1 1 d . . . . .
N1 N 0.3835(6) 0.8926(5) 0.6776(4) 0.077(2) Uani 1 1 d . . . . .
N2 N 0.4530(5) 0.9248(4) 0.5815(4) 0.0628(19) Uani 1 1 d . . . . .
N3 N 0.7700(7) 0.8890(6) 0.5409(6) 0.098(3) Uani 1 1 d . . . . .
N4 N 0.6387(5) 0.9555(4) 0.5403(4) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.6263(7) 0.6020(5) 0.7401(5) 0.085(3) Uani 1 1 d . . . . .
N6 N 0.5478(5) 0.5734(4) 0.6058(4) 0.067(2) Uani 1 1 d . . . . .
N7 N 0.2259(8) 0.6081(7) 0.4078(6) 0.107(3) Uani 1 1 d . . . . .
N8 N 0.3596(5) 0.5418(4) 0.4697(4) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.4882(6) 0.7499(4) 0.3766(4) 0.0995(19) Uani 1 1 d . U . . .
O2 O 0.4705(4) 0.9127(3) 0.4051(3) 0.0625(15) Uani 1 1 d . U . . .
O3 O 0.500000 0.8695(5) 0.250000 0.098(3) Uani 1 2 d S TU P . .
O4 O 0.3323(6) 0.8387(6) 0.2935(6) 0.154(3) Uani 1 1 d . U . . .
O5 O 0.5260(4) 0.5881(3) 0.4209(3) 0.0693(16) Uani 1 1 d . U . . .
O6 O 0.6602(6) 0.6745(6) 0.3838(6) 0.150(3) Uani 1 1 d . U . . .
O7 O 0.500000 0.6315(5) 0.250000 0.094(3) Uani 1 2 d S TU P . .
O8 O 0.1988(7) 0.7415(7) 0.1788(7) 0.082(4) Uani 0.5 1 d . U P . .
H8C H 0.232807 0.773565 0.216135 0.099 Uiso 0.5 1 d R U P . .
H8D H 0.235377 0.716785 0.155125 0.099 Uiso 0.5 1 d R U P . .
C1 C 0.4193(6) 0.9513(5) 0.6429(5) 0.065(2) Uani 1 1 d . U . . .
H1 H 0.420666 1.005023 0.659677 0.078 Uiso 1 1 calc R U . . .
C2 C 0.4330(8) 0.8446(5) 0.5723(6) 0.086(3) Uani 1 1 d . U . . .
H2 H 0.445507 0.810750 0.531277 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3912(9) 0.8224(6) 0.6339(7) 0.107(3) Uani 1 1 d . U . . .
H3 H 0.371854 0.770869 0.644237 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3375(7) 0.9010(6) 0.7458(6) 0.095(3) Uani 1 1 d D U . . .
H4A H 0.355444 0.952324 0.774551 0.114 Uiso 1 1 calc R U . . .
H4B H 0.360080 0.858490 0.787872 0.114 Uiso 1 1 calc R U . . .
C5 C 0.2299(8) 0.8963(7) 0.7107(7) 0.123(3) Uani 1 1 d D U . . .
H5A H 0.202280 0.891260 0.757871 0.147 Uiso 1 1 calc R U . . .
H5B H 0.212014 0.849021 0.674415 0.147 Uiso 1 1 calc R U . . .
C6 C 0.1906(8) 0.9719(8) 0.6585(9) 0.142(4) Uani 1 1 d D U . . .
H6A H 0.218792 1.019289 0.691208 0.171 Uiso 1 1 calc R U . . .
H6B H 0.208833 0.971494 0.605797 0.171 Uiso 1 1 calc R U . . .
C7 C 0.0831(9) 0.9772(12) 0.6365(12) 0.256(9) Uani 1 1 d D U . . .
H7A H 0.054529 0.936186 0.595280 0.384 Uiso 1 1 calc R U . . .
H7B H 0.062185 1.029342 0.612644 0.384 Uiso 1 1 calc R U . . .
H7C H 0.064054 0.969390 0.687660 0.384 Uiso 1 1 calc R U . . .
C8 C 0.6736(9) 0.8881(6) 0.5167(6) 0.090(3) Uani 1 1 d . U . . .
H8 H 0.636215 0.845792 0.487288 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7178(8) 0.9992(6) 0.5816(6) 0.077(3) Uani 1 1 d . U . . .
H9 H 0.716430 1.049564 0.606343 0.092 Uiso 1 1 calc R U . . .
C10 C 0.7984(9) 0.9593(7) 0.5816(7) 0.098(3) Uani 1 1 d . U . . .
H10 H 0.861009 0.976918 0.605056 0.117 Uiso 1 1 calc R U . . .
C11 C 0.8328(10) 0.8222(8) 0.5257(9) 0.145(4) Uani 1 1 d D U . . .
H11A H 0.890888 0.844589 0.517724 0.174 Uiso 1 1 calc R U . . .
H11B H 0.799644 0.792487 0.474133 0.174 Uiso 1 1 calc R U . . .
C12 C 0.8574(11) 0.7658(8) 0.6033(9) 0.181(5) Uani 1 1 d D U . . .
H12A H 0.879557 0.799294 0.654193 0.217 Uiso 1 1 calc R U . . .
H12B H 0.798165 0.740946 0.605541 0.217 Uiso 1 1 calc R U . . .
C13 C 0.9292(14) 0.6993(11) 0.6117(11) 0.264(7) Uani 1 1 d D U . . .
H13A H 0.917548 0.658619 0.650307 0.317 Uiso 1 1 calc R U . . .
H13B H 0.992592 0.721162 0.637913 0.317 Uiso 1 1 calc R U . . .
C14 C 0.9278(17) 0.6589(14) 0.5274(13) 0.301(10) Uani 1 1 d D U . . .
H14A H 0.950367 0.604437 0.538399 0.452 Uiso 1 1 calc R U . . .
H14B H 0.968434 0.688156 0.501093 0.452 Uiso 1 1 calc R U . . .
H14C H 0.863569 0.658611 0.489495 0.452 Uiso 1 1 calc R U . . .
C15 C 0.5791(7) 0.5470(5) 0.6842(6) 0.072(2) Uani 1 1 d . U . . .
H15 H 0.569353 0.494482 0.699795 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5778(9) 0.6513(6) 0.6104(6) 0.100(3) Uani 1 1 d . U . . .
H16 H 0.567089 0.686417 0.563981 0.120 Uiso 1 1 calc R U . . .
C17 C 0.6262(10) 0.6702(7) 0.6937(7) 0.120(3) Uani 1 1 d . U . . .
H17 H 0.653428 0.719648 0.714341 0.144 Uiso 1 1 calc R U . . .
C18 C 0.6792(8) 0.5922(6) 0.8320(6) 0.099(3) Uani 1 1 d D U . . .
H18A H 0.653759 0.545931 0.854635 0.119 Uiso 1 1 calc R U . . .
H18B H 0.669176 0.639523 0.863315 0.119 Uiso 1 1 calc R U . . .
C19 C 0.7855(8) 0.5803(7) 0.8468(7) 0.140(4) Uani 1 1 d D U . . .
H19A H 0.817741 0.584242 0.907915 0.167 Uiso 1 1 calc R U . . .
H19B H 0.809146 0.623649 0.818460 0.167 Uiso 1 1 calc R U . . .
C20 C 0.8112(9) 0.5002(8) 0.8141(9) 0.157(5) Uani 1 1 d D U . . .
H20A H 0.788725 0.501321 0.751756 0.188 Uiso 1 1 calc R U . . .
H20B H 0.775761 0.458211 0.832941 0.188 Uiso 1 1 calc R U . . .
C21 C 0.9164(10) 0.4757(11) 0.8408(12) 0.235(8) Uani 1 1 d D U . . .
H21A H 0.929012 0.443559 0.796286 0.352 Uiso 1 1 calc R U . . .
H21B H 0.930779 0.445026 0.893101 0.352 Uiso 1 1 calc R U . . .
H21C H 0.955690 0.523248 0.849905 0.352 Uiso 1 1 calc R U . . .
C22 C 0.3227(10) 0.6101(7) 0.4309(7) 0.096(3) Uani 1 1 d . U . . .
H22 H 0.358485 0.653375 0.421120 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2017(10) 0.5381(8) 0.4314(8) 0.108(3) Uani 1 1 d . U . . .
H23 H 0.139597 0.519920 0.423388 0.129 Uiso 1 1 calc R U . . .
C24 C 0.2819(9) 0.4970(6) 0.4691(7) 0.088(3) Uani 1 1 d . U . . .
H24 H 0.283903 0.445270 0.491700 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1634(11) 0.6740(8) 0.3652(9) 0.155(4) Uani 1 1 d D U . . .
H25A H 0.100945 0.652314 0.335012 0.186 Uiso 1 1 calc R U . . .
H25B H 0.189599 0.698669 0.322997 0.186 Uiso 1 1 calc R U . . .
C26 C 0.1516(12) 0.7396(9) 0.4295(9) 0.203(5) Uani 1 1 d D U . . .
H26A H 0.142163 0.712156 0.479030 0.244 Uiso 1 1 calc R U . . .
H26B H 0.211680 0.768616 0.449278 0.244 Uiso 1 1 calc R U . . .
C27 C 0.0733(13) 0.8011(10) 0.4002(12) 0.253(7) Uani 1 1 d D U . . .
H27A H 0.014983 0.770874 0.375046 0.304 Uiso 1 1 calc R U . . .
H27B H 0.066329 0.826014 0.451923 0.304 Uiso 1 1 calc R U . . .
C28 C 0.0735(10) 0.8686(9) 0.3391(10) 0.337(11) Uani 1 1 d D U . . .
H28A H 0.128690 0.901917 0.362370 0.505 Uiso 1 1 calc R U . . .
H28B H 0.016596 0.900371 0.330851 0.505 Uiso 1 1 calc DR U . . .
H28C H 0.075155 0.846763 0.284896 0.505 Uiso 1 1 calc DR 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'
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
O2 Ni1 O2 180.0 3_676 . ?
O2 Ni1 N4 87.6(3) 3_676 3_676 ?
O2 Ni1 N4 92.4(3) . 3_676 ?
O2 Ni1 N4 92.4(3) 3_676 . ?
O2 Ni1 N4 87.6(3) . . ?
N4 Ni1 N4 180.0 3_676 . ?
O2 Ni1 N2 88.8(2) 3_676 . ?
O2 Ni1 N2 91.2(2) . . ?
N4 Ni1 N2 86.5(3) 3_676 . ?
N4 Ni1 N2 93.5(3) . . ?
O2 Ni1 N2 91.2(2) 3_676 3_676 ?
O2 Ni1 N2 88.8(2) . 3_676 ?
N4 Ni1 N2 93.5(3) 3_676 3_676 ?
N4 Ni1 N2 86.5(3) . 3_676 ?
N2 Ni1 N2 180.0 . 3_676 ?
O5 Ni2 O5 180.0 3_666 . ?
O5 Ni2 N6 91.3(2) 3_666 3_666 ?
O5 Ni2 N6 88.7(2) . 3_666 ?
O5 Ni2 N6 88.7(2) 3_666 . ?
O5 Ni2 N6 91.3(2) . . ?
N6 Ni2 N6 180.0(3) 3_666 . ?
O5 Ni2 N8 88.0(3) 3_666 3_666 ?
O5 Ni2 N8 92.0(3) . 3_666 ?
N6 Ni2 N8 94.1(3) 3_666 3_666 ?
N6 Ni2 N8 85.9(3) . 3_666 ?
O5 Ni2 N8 92.0(3) 3_666 . ?
O5 Ni2 N8 88.0(3) . . ?
N6 Ni2 N8 85.9(3) 3_666 . ?
N6 Ni2 N8 94.1(3) . . ?
N8 Ni2 N8 180.0 3_666 . ?
O4 V1 O2 107.0(4) . . ?
O4 V1 O1 108.3(5) . . ?
O2 V1 O1 109.2(3) . . ?
O4 V1 O3 112.2(4) . . ?
O2 V1 O3 109.3(3) . . ?
O1 V1 O3 110.7(3) . . ?
O6 V2 O5 108.4(4) . . ?
O6 V2 O7 111.3(4) . . ?
O5 V2 O7 109.3(3) . . ?
O6 V2 O1 110.3(5) . . ?
O5 V2 O1 108.6(3) . . ?
O7 V2 O1 108.9(3) . . ?
C1 N1 C3 107.5(7) . . ?
C1 N1 C4 126.0(8) . . ?
C3 N1 C4 126.4(8) . . ?
C1 N2 C2 107.1(7) . . ?
C1 N2 Ni1 123.6(6) . . ?
C2 N2 Ni1 128.0(6) . . ?
C10 N3 C8 107.4(9) . . ?
C10 N3 C11 127.1(11) . . ?
C8 N3 C11 125.5(11) . . ?
C8 N4 C9 104.3(9) . . ?
C8 N4 Ni1 129.0(8) . . ?
C9 N4 Ni1 125.2(6) . . ?
C15 N5 C17 105.9(8) . . ?
C15 N5 C18 129.0(8) . . ?
C17 N5 C18 124.8(9) . . ?
C15 N6 C16 104.6(8) . . ?
C15 N6 Ni2 123.9(6) . . ?
C16 N6 Ni2 129.3(6) . . ?
C23 N7 C22 106.9(10) . . ?
C23 N7 C25 128.2(13) . . ?
C22 N7 C25 124.8(12) . . ?
C22 N8 C24 103.8(10) . . ?
C22 N8 Ni2 129.1(8) . . ?
C24 N8 Ni2 125.8(7) . . ?
V1 O1 V2 142.5(4) . . ?
V1 O2 Ni1 179.3(3) . . ?
V1 O3 V1 151.8(5) 2_655 . ?
V2 O5 Ni2 178.9(3) . . ?
V2 O7 V2 148.7(5) . 2_655 ?
H8C O8 H8D 108.1 . . ?
N1 C1 N2 111.5(8) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
N2 C2 C3 108.0(8) . . ?
N2 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
C2 C3 N1 105.7(9) . . ?
C2 C3 H3 127.2 . . ?
N1 C3 H3 127.2 . . ?
N1 C4 C5 111.7(8) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 110.4(9) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 112.0(10) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 N3 111.3(10) . . ?
N4 C8 H8 124.4 . . ?
N3 C8 H8 124.4 . . ?
C10 C9 N4 110.7(10) . . ?
C10 C9 H9 124.6 . . ?
N4 C9 H9 124.6 . . ?
N3 C10 C9 106.3(11) . . ?
N3 C10 H10 126.9 . . ?
C9 C10 H10 126.9 . . ?
N3 C11 C12 108.7(10) . . ?
N3 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 120.9(11) . . ?
C13 C12 H12A 107.1 . . ?
C11 C12 H12A 107.1 . . ?
C13 C12 H12B 107.1 . . ?
C11 C12 H12B 107.1 . . ?
H12A C12 H12B 106.8 . . ?
C12 C13 C14 114.7(11) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N5 113.8(8) . . ?
N6 C15 H15 123.1 . . ?
N5 C15 H15 123.1 . . ?
N6 C16 C17 109.7(9) . . ?
N6 C16 H16 125.2 . . ?
C17 C16 H16 125.2 . . ?
N5 C17 C16 106.0(10) . . ?
N5 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
N5 C18 C19 112.5(8) . . ?
N5 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
N5 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 114.0(9) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 117.8(11) . . ?
C19 C20 H20A 107.9 . . ?
C21 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
C21 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 N7 111.0(11) . . ?
N8 C22 H22 124.5 . . ?
N7 C22 H22 124.5 . . ?
N7 C23 C24 108.2(13) . . ?
N7 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
C23 C24 N8 110.1(11) . . ?
C23 C24 H24 125.0 . . ?
N8 C24 H24 125.0 . . ?
N7 C25 C26 112.5(10) . . ?
N7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 119.1(11) . . ?
C27 C26 H26A 107.5 . . ?
C25 C26 H26A 107.5 . . ?
C27 C26 H26B 107.5 . . ?
C25 C26 H26B 107.5 . . ?
H26A C26 H26B 107.0 . . ?
C28 C27 C26 124.7(13) . . ?
C28 C27 H27A 106.2 . . ?
C26 C27 H27A 106.2 . . ?
C28 C27 H27B 106.2 . . ?
C26 C27 H27B 106.2 . . ?
H27A C27 H27B 106.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O2 2.067(5) 3_676 ?
Ni1 O2 2.067(5) . ?
Ni1 N4 2.076(7) 3_676 ?
Ni1 N4 2.076(7) . ?
Ni1 N2 2.079(7) . ?
Ni1 N2 2.079(7) 3_676 ?
Ni2 O5 2.054(5) 3_666 ?
Ni2 O5 2.054(5) . ?
Ni2 N6 2.056(7) 3_666 ?
Ni2 N6 2.056(7) . ?
Ni2 N8 2.084(7) 3_666 ?
Ni2 N8 2.084(7) . ?
V1 O4 1.594(8) . ?
V1 O2 1.633(5) . ?
V1 O1 1.756(6) . ?
V1 O3 1.768(2) . ?
V2 O6 1.602(8) . ?
V2 O5 1.652(5) . ?
V2 O7 1.765(3) . ?
V2 O1 1.783(6) . ?
N1 C1 1.308(10) . ?
N1 C3 1.385(11) . ?
N1 C4 1.462(10) . ?
N2 C1 1.312(9) . ?
N2 C2 1.360(10) . ?
N3 C10 1.344(13) . ?
N3 C8 1.348(12) . ?
N3 C11 1.505(13) . ?
N4 C8 1.330(11) . ?
N4 C9 1.362(11) . ?
N5 C15 1.329(11) . ?
N5 C17 1.358(12) . ?
N5 C18 1.476(11) . ?
N6 C15 1.297(9) . ?
N6 C16 1.357(11) . ?
N7 C23 1.302(14) . ?
N7 C22 1.354(13) . ?
N7 C25 1.463(13) . ?
N8 C22 1.330(11) . ?
N8 C24 1.356(11) . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8499 . ?
C1 H1 0.9300 . ?
C2 C3 1.369(13) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.511(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.527(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.509(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10 1.352(13) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.527(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.499(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.521(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C16 C17 1.368(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.515(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.518(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.526(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 C24 1.339(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.552(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.501(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.497(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
