# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1976374'
loop_
_audit_author_name
_audit_author_address
'Hongrui Tian'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C48 H40 Co4 N16 O24 V8)'
_chemical_formula_sum            'C12 H10 Co N4 O6 V2'
_chemical_formula_weight         467.05
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.592(5)
_cell_length_b                   5.5370(17)
_cell_length_c                   19.668(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.991(6)
_cell_angle_gamma                90
_cell_volume                     1574.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.638
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull bluish blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         2.233
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_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_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1154
_reflns_number_total             1401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.044
_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)+(0.0339P)²+5.1778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2A(H2A), C3B(H3B), C5C(H5C), C6D(H6D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co1 Co 0.5000 0.83312(12) 0.7500 0.0348(2) Uani 1 2 d S T P . .
V1 V 0.71363(4) 1.10095(11) 0.78094(4) 0.0467(3) Uani 1 1 d . . . . .
O1 O 0.60259(17) 1.0197(5) 0.74870(17) 0.0542(8) Uani 1 1 d . . . . .
N1 N 0.4514(2) 0.6305(5) 0.65930(17) 0.0377(7) Uani 1 1 d . . . . .
N2 N 0.4468(2) 0.3677(6) 0.57452(16) 0.0383(7) Uani 1 1 d . . . . .
O3 O 0.7779(2) 0.9018(5) 0.7480(2) 0.0754(11) Uani 1 1 d . . . . .
C4 C 0.4742(2) 0.1806(7) 0.53671(19) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.7543(3) 1.0843(8) 0.8682(2) 0.1056(15) Uani 1 1 d . . . . .
C1 C 0.4965(3) 0.4631(7) 0.6393(2) 0.0508(11) Uani 1 1 d . . . . .
H1 H 0.5567 0.4161 0.6674 0.061 Uiso 1 1 calc R . . . .
C2A C 0.3679(3) 0.6438(12) 0.6040(3) 0.0790(18) Uani 1 1 d . . . . .
H2A H 0.3204 0.7473 0.6027 0.095 Uiso 1 1 calc R . . . .
C3B C 0.3636(3) 0.4862(13) 0.5512(3) 0.092(2) Uani 1 1 d . . . . .
H3B H 0.3138 0.4619 0.5072 0.111 Uiso 1 1 calc R . . . .
C5C C 0.4125(3) 0.0793(13) 0.4764(3) 0.102(3) Uani 1 1 d . . . . .
H5C H 0.3516 0.1334 0.4586 0.122 Uiso 1 1 calc R . . . .
C6D C 0.5623(3) 0.1033(13) 0.5598(3) 0.104(3) Uani 1 1 d . . . . .
H6D H 0.6068 0.1743 0.6007 0.124 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Co1 O1 1.912(3) . ?
Co1 O1 1.912(3) 2_656 ?
Co1 N1 2.001(3) . ?
Co1 N1 2.001(3) 2_656 ?
V1 O1 1.667(3) . ?
V1 O3 1.781(3) 4_656 ?
V1 O3 1.768(3) . ?
V1 O2 1.595(4) . ?
N1 C1 1.310(5) . ?
N1 C2A 1.350(5) . ?
N2 C4 1.430(5) . ?
N2 C1 1.328(5) . ?
N2 C3B 1.370(5) . ?
O3 V1 1.781(3) 4_646 ?
C4 C5C 1.339(6) . ?
C4 C6D 1.346(6) . ?
C1 H1 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3B 1.339(7) . ?
C3B H3B 0.9300 . ?
C5C H5C 0.9300 . ?
C5C C6D 1.375(7) 5_656 ?
C6D C5C 1.375(7) 5_656 ?
C6D H6D 0.9300 . ?

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
O1 Co1 O1 114.59(17) . 2_656 ?
O1 Co1 N1 105.99(12) 2_656 . ?
O1 Co1 N1 109.30(13) . . ?
O1 Co1 N1 109.30(13) 2_656 2_656 ?
O1 Co1 N1 105.99(12) . 2_656 ?
N1 Co1 N1 111.79(18) 2_656 . ?
O1 V1 O3 110.03(15) . . ?
O1 V1 O3 108.77(15) . 4_656 ?
O3 V1 O3 110.25(7) . 4_656 ?
O2 V1 O1 109.38(19) . . ?
O2 V1 O3 107.9(2) . . ?
O2 V1 O3 110.5(2) . 4_656 ?
V1 O1 Co1 153.54(19) . . ?
C1 N1 Co1 126.7(3) . . ?
C1 N1 C2A 105.1(4) . . ?
C2A N1 Co1 128.1(3) . . ?
C1 N2 C4 127.3(3) . . ?
C1 N2 C3B 105.7(4) . . ?
C3B N2 C4 127.0(3) . . ?
V1 O3 V1 145.13(19) . 4_646 ?
C5C C4 N2 120.6(4) . . ?
C5C C4 C6D 118.0(4) . . ?
C6D C4 N2 121.4(4) . . ?
N1 C1 N2 112.6(3) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 123.7 . . ?
N1 C2A H2A 125.0 . . ?
C3B C2A N1 110.1(4) . . ?
C3B C2A H2A 125.0 . . ?
N2 C3B H3B 126.7 . . ?
C2A C3B N2 106.6(4) . . ?
C2A C3B H3B 126.7 . . ?
C4 C5C H5C 119.4 . . ?
C4 C5C C6D 121.2(4) . 5_656 ?
C6D C5C H5C 119.4 5_656 . ?
C4 C6D C5C 120.8(5) . 5_656 ?
C4 C6D H6D 119.6 . . ?
C5C C6D H6D 119.6 5_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1976375'
loop_
_audit_author_name
_audit_author_address
'Hongrui Tian'
;Northeast Normal University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_2                   
;
PROBLEM: Short Inter D-H..H-D H1WB ..H2WA .. 1.27 Ang
RESPONSE: This alert is generated because unconjugated water 
disorder exist in the structure.
;
# end Validation Reply Form
_audit_creation_date             2018-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 N6 Ni O6 V2, 2(H2 O)'
_chemical_formula_sum            'C14 H22 N6 Ni O8 V2'
_chemical_formula_weight         562.96
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3037(4)
_cell_length_b                   24.5253(9)
_cell_length_c                   9.8451(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.9020(10)
_cell_angle_gamma                90
_cell_volume                     2069.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19036
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3366
_reflns_number_total             3660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_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     286
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+3.9620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6A,H6B), C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.45981(4) 0.20260(2) 0.40612(4) 0.01032(11) Uani 1 1 d . . . . .
V1 V 0.57564(6) 0.18733(2) 0.09713(5) 0.01293(13) Uani 1 1 d . . . . .
V2 V 0.86360(6) 0.28511(2) 0.22127(5) 0.01534(14) Uani 1 1 d . . . . .
O1 O 0.4633(3) 0.19704(9) 0.1898(2) 0.0221(5) Uani 1 1 d . . . . .
O2 O 0.9657(3) 0.28486(9) 0.1163(2) 0.0196(5) Uani 1 1 d . . . . .
O3 O 0.4889(3) 0.21184(10) -0.0869(2) 0.0301(6) Uani 1 1 d . . . . .
O4 O 0.6172(3) 0.12259(10) 0.0989(3) 0.0375(6) Uani 1 1 d . . . . .
O5 O 0.7563(3) 0.22195(11) 0.1921(3) 0.0358(6) Uani 1 1 d . . . . .
O6 O 0.7459(4) 0.33621(12) 0.1790(3) 0.0502(8) Uani 1 1 d . . . . .
O1W O 0.5188(6) 0.03011(19) 0.2191(6) 0.0853(12) Uani 1 1 d . . . . .
H1WA H 0.566342 0.053405 0.187907 0.128 Uiso 1 1 d G . . . .
H1WB H 0.512287 0.000116 0.173798 0.128 Uiso 1 1 d G . . . .
N1 N 0.2645(3) 0.15207(9) 0.3332(3) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.1063(3) 0.08933(9) 0.1926(3) 0.0156(5) Uani 1 1 d . . . . .
N3 N 0.6032(3) 0.13492(10) 0.4891(3) 0.0167(5) Uani 1 1 d . . . . .
N4 N 0.7698(3) 0.06694(10) 0.5314(3) 0.0203(5) Uani 1 1 d . . . . .
N5 N 0.6440(3) 0.25834(10) 0.4487(3) 0.0188(5) Uani 1 1 d . . . . .
H5A H 0.715868 0.252750 0.538908 0.023 Uiso 1 1 calc R . . . .
H5B H 0.688447 0.253327 0.384361 0.023 Uiso 1 1 calc R . . . .
N6 N 0.3241(3) 0.27521(10) 0.3422(3) 0.0215(6) Uani 1 1 d . . . . .
H6A H 0.239714 0.269446 0.260511 0.026 Uiso 1 1 calc R . . . .
H6B H 0.293729 0.285907 0.413243 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5849(4) 0.31432(13) 0.4369(4) 0.0297(8) Uani 1 1 d . . . . .
H1A H 0.654816 0.338962 0.415367 0.036 Uiso 1 1 calc R . . . .
H1B H 0.580178 0.325304 0.529722 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4246(4) 0.31735(14) 0.3158(4) 0.0321(8) Uani 1 1 d . . . . .
H2A H 0.380177 0.353228 0.314570 0.039 Uiso 1 1 calc R . . . .
H2B H 0.431078 0.311230 0.221022 0.039 Uiso 1 1 calc R . . . .
C3 C 0.8884(4) 0.03284(12) 0.5171(3) 0.0205(6) Uani 1 1 d . . . . .
C4 C 0.8551(4) -0.02164(12) 0.4808(4) 0.0241(7) Uani 1 1 d . . . . .
H4 H 0.758057 -0.035925 0.467997 0.029 Uiso 1 1 calc R . . . .
C5 C 1.0317(4) 0.05469(12) 0.5364(4) 0.0235(7) Uani 1 1 d . . . . .
H5 H 1.052474 0.091301 0.560691 0.028 Uiso 1 1 calc R . . . .
C6 C 0.0522(3) 0.04365(11) 0.0948(3) 0.0173(6) Uani 1 1 d . . . . .
C7 C -0.0763(4) 0.01421(13) 0.0915(4) 0.0257(7) Uani 1 1 d . . . . .
H7 H -0.127384 0.023857 0.152451 0.031 Uiso 1 1 calc R . . . .
C8 C 0.1279(4) 0.02978(13) 0.0038(4) 0.0261(7) Uani 1 1 d . . . . .
H8 H 0.213566 0.049955 0.006295 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7218(3) 0.11550(12) 0.4632(3) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.766888 0.132846 0.405536 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6741(4) 0.05505(13) 0.6047(4) 0.0275(7) Uani 1 1 d . . . . .
H10 H 0.677962 0.024098 0.660584 0.033 Uiso 1 1 calc R . . . .
C11 C 0.5741(4) 0.09703(13) 0.5795(4) 0.0246(7) Uani 1 1 d . . . . .
H11 H 0.496925 0.100151 0.617129 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2553(3) 0.10767(12) 0.2539(3) 0.0172(6) Uani 1 1 d . . . . .
H12 H 0.339704 0.091253 0.241896 0.021 Uiso 1 1 calc R . . . .
C13 C 0.0156(4) 0.12414(12) 0.2362(3) 0.0184(6) Uani 1 1 d . . . . .
H13 H -0.091367 0.121845 0.211495 0.022 Uiso 1 1 calc R . . . .
C14 C 0.1143(3) 0.16226(12) 0.3223(3) 0.0163(6) Uani 1 1 d . . . . .
H14 H 0.085355 0.191100 0.367537 0.020 Uiso 1 1 calc R . . . .
O2W O 0.6153(6) 0.93092(17) 0.1480(5) 0.0934(14) Uani 1 1 d . . . . .
H2WA H 0.589982 0.964390 0.138294 0.140 Uiso 1 1 d G . . . .
H2WB H 0.550935 0.912920 0.076226 0.140 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.147(2) . ?
Ni1 O2 2.072(2) 4_566 ?
Ni1 N1 2.083(2) . ?
Ni1 N3 2.087(2) . ?
Ni1 N5 2.103(2) . ?
Ni1 N6 2.131(3) . ?
V1 O1 1.651(2) . ?
V1 O3 1.777(2) . ?
V1 O4 1.633(2) . ?
V1 O5 1.788(2) . ?
V2 O2 1.653(2) . ?
V2 O3 1.794(2) 4_666 ?
V2 O5 1.804(2) . ?
V2 O6 1.609(3) . ?
N1 C12 1.323(4) . ?
N1 C14 1.382(4) . ?
N2 C6 1.435(4) . ?
N2 C12 1.356(4) . ?
N2 C13 1.381(4) . ?
N3 C9 1.314(4) . ?
N3 C11 1.385(4) . ?
N4 C3 1.434(4) . ?
N4 C9 1.355(4) . ?
N4 C10 1.378(4) . ?
N5 C1 1.466(4) . ?
N6 C2 1.482(4) . ?
C1 C2 1.506(5) . ?
C3 C4 1.387(4) . ?
C3 C5 1.380(5) . ?
C4 C5 1.390(4) 3_756 ?
C6 C7 1.386(4) . ?
C6 C8 1.381(4) . ?
C7 C8 1.387(4) 3 ?
C10 C11 1.345(5) . ?
C13 C14 1.353(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 O1 174.64(8) 4_566 . ?
O2 Ni1 N1 96.49(9) 4_566 . ?
O2 Ni1 N3 87.87(9) 4_566 . ?
O2 Ni1 N5 90.09(9) 4_566 . ?
O2 Ni1 N6 87.32(9) 4_566 . ?
N1 Ni1 O1 88.17(9) . . ?
N1 Ni1 N3 90.05(10) . . ?
N1 Ni1 N5 171.70(9) . . ?
N1 Ni1 N6 93.34(10) . . ?
N3 Ni1 O1 94.80(9) . . ?
N3 Ni1 N5 95.26(10) . . ?
N3 Ni1 N6 174.40(10) . . ?
N5 Ni1 O1 85.04(9) . . ?
N5 Ni1 N6 81.88(10) . . ?
N6 Ni1 O1 89.77(9) . . ?
O1 V1 O3 112.40(12) . . ?
O1 V1 O5 108.14(11) . . ?
O3 V1 O5 109.49(12) . . ?
O4 V1 O1 109.43(13) . . ?
O4 V1 O3 110.58(12) . . ?
O4 V1 O5 106.61(14) . . ?
O2 V2 O3 111.21(11) . 4_666 ?
O2 V2 O5 108.30(11) . . ?
O3 V2 O5 107.23(12) 4_666 . ?
O6 V2 O2 109.86(13) . . ?
O6 V2 O3 109.78(13) . 4_666 ?
O6 V2 O5 110.42(16) . . ?
V1 O1 Ni1 144.57(13) . . ?
V2 O2 Ni1 145.64(13) . 4_665 ?
V1 O3 V2 159.83(16) . 4_565 ?
V1 O5 V2 147.18(17) . . ?
C12 N1 Ni1 122.7(2) . . ?
C12 N1 C14 105.8(2) . . ?
C14 N1 Ni1 129.75(19) . . ?
C12 N2 C6 126.1(2) . . ?
C12 N2 C13 107.4(2) . . ?
C13 N2 C6 126.5(2) . . ?
C9 N3 Ni1 132.0(2) . . ?
C9 N3 C11 105.7(2) . . ?
C11 N3 Ni1 122.0(2) . . ?
C9 N4 C3 125.6(3) . . ?
C9 N4 C10 106.8(2) . . ?
C10 N4 C3 127.3(3) . . ?
C1 N5 Ni1 109.97(19) . . ?
C2 N6 Ni1 107.0(2) . . ?
N5 C1 C2 109.5(3) . . ?
N6 C2 C1 108.9(3) . . ?
C4 C3 N4 119.0(3) . . ?
C5 C3 N4 119.9(3) . . ?
C5 C3 C4 121.1(3) . . ?
C3 C4 C5 119.3(3) . 3_756 ?
C3 C5 C4 119.6(3) . 3_756 ?
C7 C6 N2 119.8(3) . . ?
C8 C6 N2 119.6(3) . . ?
C8 C6 C7 120.6(3) . . ?
C6 C7 C8 119.4(3) . 3 ?
C6 C8 C7 120.0(3) . 3 ?
N3 C9 N4 111.2(3) . . ?
C11 C10 N4 106.5(3) . . ?
C10 C11 N3 109.7(3) . . ?
N1 C12 N2 110.8(3) . . ?
C14 C13 N2 105.9(3) . . ?
C13 C14 N1 110.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
