# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 2069159'
loop_
_audit_author_name
_audit_author_address
'Tianyi Dang'
;NENU
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C112 H112 N32 Ni4 O44 V16)'
_chemical_formula_sum            'C28 H28 N8 Ni O11 V4'
_chemical_formula_weight         915.05
_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'
N N 0.0061 0.0033 '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'
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                   24.916(2)
_cell_length_b                   11.1241(10)
_cell_length_c                   16.1128(13)
_cell_angle_alpha                90
_cell_angle_beta                 126.088(2)
_cell_angle_gamma                90
_cell_volume                     3609.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6142
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      295.05
_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                2331
_reflns_number_total             3212
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.399
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.031
_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)+(0.0500P)²+12.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O0AA \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1AA \\sim C0AA \\sim C5AA \\sim C3AA \\sim C4AA \\sim C2AA \\sim C1AA \\sim
C0AA \\sim C5AA \\sim C3AA \\sim C4AA \\sim C2AA \\sim C12: within 2.5A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 1*[Sof(O4)+Sof(C1AA)+Sof(H1AA)+Sof(C0AA)+Sof(H0AA)+Sof(O0AA)]+1*[Sof(C5AA)+
 Sof(H5AA)+Sof(C3AA)+Sof(H3AA)]+1*[Sof(C4AA)+Sof(H4AA)+Sof(C2AA)+Sof(H2AA)]=1
 with esd of 0.0001
 Sof(O4)=1-FVAR(1)
 Sof(C1AA)=Sof(H1AA)=Sof(C0AA)=Sof(H0AA)=Sof(O0AA)=FVAR(1)
 Sof(C5AA)=Sof(H5AA)=Sof(C3AA)=Sof(H3AA)=FVAR(2)
 Sof(C4AA)=Sof(H4AA)=Sof(C2AA)=Sof(H2AA)=FVAR(3)
 Sof(V2)=Sof(O6A)=Sof(O1AA)=1-FVAR(4)
 Sof(V6)=Sof(O3AA)=Sof(O4AA)=FVAR(4)
 Fixed Sof: O2AA(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C1AA(H1AA),
 C0AA(H0AA), C5AA(H5AA), C3AA(H3AA), C4AA(H4AA), C2AA(H2AA)
;
_atom_sites_solution_hydrogens   geom
_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 0.5000 0.5000 0.5000 0.02168(18) Uani 1 2 d S T P . .
V1 V 0.55873(4) 0.81446(7) 0.56362(6) 0.0418(2) Uani 1 1 d . . . . .
V2 V 0.5146(2) 1.0075(4) 0.3648(3) 0.0381(8) Uani 0.517(9) 1 d . . . A 2
O1 O 0.53232(14) 0.6786(2) 0.5396(2) 0.0370(7) Uani 1 1 d . . . . .
O2 O 0.6372(2) 0.8144(5) 0.6446(3) 0.1053(18) Uani 1 1 d . . . . .
O4 O 0.5086(4) 0.8824(5) 0.6057(5) 0.0486(16) Uani 0.641(3) 1 d . U . A 1
V6 V 0.4949(3) 0.9754(4) 0.3523(3) 0.0456(9) Uani 0.483(9) 1 d . . . A 1
O6A O 0.5826(5) 1.0759(9) 0.4209(8) 0.122(5) Uani 0.517(9) 1 d . . . A 2
N1 N 0.40617(15) 0.5616(3) 0.3789(2) 0.0297(7) Uani 1 1 d . . . . .
N2 N 0.32314(18) 0.6799(4) 0.2719(3) 0.0469(10) Uani 1 1 d . . . . .
N3 N 0.46367(14) 0.5056(3) 0.5872(2) 0.0277(7) Uani 1 1 d . . . . .
N4 N 0.41191(15) 0.5859(3) 0.6464(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.3891(2) 0.6679(4) 0.3350(3) 0.0375(10) Uani 1 1 d . . . . .
H1 H 0.4191 0.7271 0.3464 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3481(2) 0.5033(5) 0.3419(4) 0.0504(12) Uani 1 1 d . . . . .
H2 H 0.3445 0.4261 0.3601 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2968(2) 0.5750(6) 0.2749(4) 0.0675(16) Uani 1 1 d . . . . .
H3 H 0.2519 0.5561 0.2377 0.081 Uiso 1 1 calc R . . . .
C4 C 0.2864(3) 0.7841(5) 0.2057(4) 0.0698(17) Uani 1 1 d . . . . .
H4A H 0.3138 0.8554 0.2354 0.084 Uiso 1 1 calc R . . . .
H4B H 0.2468 0.7966 0.2027 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2667(3) 0.7668(5) 0.0981(4) 0.0581(14) Uani 1 1 d . . . . .
C6 C 0.3007(3) 0.8255(6) 0.0677(4) 0.0753(17) Uani 1 1 d . . . . .
H6 H 0.3353 0.8771 0.1129 0.090 Uiso 1 1 calc R . . . .
C7 C 0.2163(3) 0.6917(6) 0.0308(5) 0.0793(19) Uani 1 1 d . . . . .
H7 H 0.1929 0.6514 0.0507 0.095 Uiso 1 1 calc R . . . .
C8 C 0.44760(19) 0.6061(4) 0.6101(3) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.4595 0.6821 0.6021 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4362(2) 0.4160(4) 0.6097(3) 0.0439(11) Uani 1 1 d . . . . .
H9 H 0.4392 0.3341 0.6014 0.053 Uiso 1 1 calc R . . . .
C10 C 0.4043(2) 0.4654(4) 0.6457(4) 0.0478(12) Uani 1 1 d . . . . .
H10 H 0.3813 0.4245 0.6662 0.057 Uiso 1 1 calc R . . . .
C11 C 0.3824(2) 0.6781(4) 0.6725(3) 0.0425(11) Uani 1 1 d . . . . .
H11A H 0.4107 0.7487 0.6980 0.051 Uiso 1 1 calc R . . . .
H11B H 0.3802 0.6483 0.7270 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3135(2) 0.7134(4) 0.5819(3) 0.0384(10) Uani 1 1 d . U . . .
O2AA O 0.5189(4) 0.9815(5) 0.2663(9) 0.055(3) Uani 0.5 1 d . . . . .
O1AA O 0.5210(5) 0.8785(12) 0.4319(10) 0.042(3) Uani 0.517(9) 1 d . . . A 2
C1AA C 0.2741(8) 0.7689(15) 0.5986(12) 0.045(3) Uani 0.359(3) 1 d . U . A 1
H1AA H 0.2889 0.7836 0.6658 0.054 Uiso 0.359(3) 1 calc R . . A 1
C0AA C 0.2902(7) 0.6934(14) 0.4831(11) 0.044(3) Uani 0.359(3) 1 d . U . A 1
H0AA H 0.3169 0.6543 0.4689 0.053 Uiso 0.359(3) 1 calc R . . A 1
O0AA O 0.5468(6) 0.9082(11) 0.6413(9) 0.051(3) Uani 0.359(3) 1 d . U . A 2
C5AA C 0.2611(18) 0.666(4) 0.572(3) 0.055(4) Uani 0.128(3) 1 d . U . A 2
H5AA H 0.2673 0.6100 0.6196 0.066 Uiso 0.128(3) 1 calc R . . A 2
C3AA C 0.3061(19) 0.798(4) 0.512(3) 0.054(4) Uani 0.128(3) 1 d . U . A 2
H3AA H 0.3429 0.8312 0.5193 0.064 Uiso 0.128(3) 1 calc R . . A 2
C4AA C 0.2759(6) 0.6436(10) 0.4928(9) 0.060(3) Uani 0.513(3) 1 d . U . A 3
H4AA H 0.2929 0.5715 0.4882 0.072 Uiso 0.513(3) 1 calc R . . A 3
C2AA C 0.2869(6) 0.8183(10) 0.5890(10) 0.062(3) Uani 0.513(3) 1 d . U . A 3
H2AA H 0.3111 0.8639 0.6488 0.074 Uiso 0.513(3) 1 calc R . . A 3
O3AA O 0.4247(5) 0.9191(8) 0.2972(7) 0.095(4) Uani 0.483(9) 1 d . . . A 1
O4AA O 0.5520(6) 0.8887(14) 0.4584(12) 0.051(3) Uani 0.483(9) 1 d . . . A 1


_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 2.097(3) 5_666 ?
Ni1 O1 2.097(3) . ?
Ni1 N1 2.090(3) 5_666 ?
Ni1 N1 2.090(3) . ?
Ni1 N3 2.072(3) . ?
Ni1 N3 2.072(3) 5_666 ?
V1 O1 1.603(3) . ?
V1 O2 1.587(4) . ?
V1 O4 1.895(6) . ?
V1 O1AA 1.883(13) . ?
V1 O0AA 1.783(11) . ?
V1 O4AA 1.803(15) . ?
V2 O6A 1.570(10) . ?
V2 O2AA 1.780(14) 2_655 ?
V2 O1AA 1.746(14) . ?
V2 O0AA 1.746(12) 5_676 ?
O4 V6 1.743(7) 5_676 ?
V6 O4 1.743(7) 5_676 ?
V6 O2AA 1.803(13) . ?
V6 O3AA 1.553(10) . ?
V6 O4AA 1.736(16) . ?
N1 C1 1.314(5) . ?
N1 C2 1.361(5) . ?
N2 C1 1.337(5) . ?
N2 C3 1.354(7) . ?
N2 C4 1.472(6) . ?
N3 C8 1.312(5) . ?
N3 C9 1.373(5) . ?
N4 C8 1.341(5) . ?
N4 C10 1.353(6) . ?
N4 C11 1.461(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.345(6) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.509(7) . ?
C5 C6 1.369(8) . ?
C5 C7 1.359(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(8) 7_565 ?
C7 C6 1.394(8) 7_565 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.348(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(6) . ?
C12 C1AA 1.316(16) . ?
C12 C0AA 1.352(15) . ?
C12 C5AA 1.33(4) . ?
C12 C3AA 1.39(4) . ?
C12 C4AA 1.399(12) . ?
C12 C2AA 1.381(12) . ?
O2AA V2 1.780(14) 2_655 ?
O2AA V6 1.733(14) 2_655 ?
C1AA H1AA 0.9300 . ?
C1AA C0AA 1.410(19) 7_566 ?
C0AA C1AA 1.410(19) 7_566 ?
C0AA H0AA 0.9300 . ?
O0AA V2 1.746(12) 5_676 ?
C5AA H5AA 0.9300 . ?
C5AA C3AA 1.46(5) 7_566 ?
C3AA C5AA 1.46(5) 7_566 ?
C3AA H3AA 0.9300 . ?
C4AA H4AA 0.9300 . ?
C4AA C2AA 1.390(14) 7_566 ?
C2AA C4AA 1.390(14) 7_566 ?
C2AA H2AA 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 Ni1 O1 180.0 5_666 . ?
N1 Ni1 O1 89.52(12) 5_666 5_666 ?
N1 Ni1 O1 89.52(12) . . ?
N1 Ni1 O1 90.48(12) 5_666 . ?
N1 Ni1 O1 90.48(12) . 5_666 ?
N1 Ni1 N1 180.0 5_666 . ?
N3 Ni1 O1 89.53(11) . 5_666 ?
N3 Ni1 O1 89.53(11) 5_666 . ?
N3 Ni1 O1 90.47(11) 5_666 5_666 ?
N3 Ni1 O1 90.47(11) . . ?
N3 Ni1 N1 85.88(11) 5_666 5_666 ?
N3 Ni1 N1 94.12(11) . 5_666 ?
N3 Ni1 N1 94.13(11) 5_666 . ?
N3 Ni1 N1 85.88(11) . . ?
N3 Ni1 N3 180.0 5_666 . ?
O1 V1 O4 101.5(2) . . ?
O1 V1 O1AA 102.9(4) . . ?
O1 V1 O0AA 120.4(4) . . ?
O1 V1 O4AA 114.1(5) . . ?
O2 V1 O1 109.3(2) . . ?
O2 V1 O4 117.3(3) . . ?
O2 V1 O1AA 118.8(4) . . ?
O2 V1 O0AA 93.3(4) . . ?
O2 V1 O4AA 99.2(4) . . ?
O0AA V1 O1AA 113.0(6) . . ?
O4AA V1 O4 116.0(5) . . ?
O6A V2 O2AA 110.7(5) . 2_655 ?
O6A V2 O1AA 111.6(6) . . ?
O6A V2 O0AA 112.6(6) . 5_676 ?
O1AA V2 O2AA 114.2(6) . 2_655 ?
O1AA V2 O0AA 103.6(6) . 5_676 ?
O0AA V2 O2AA 103.8(5) 5_676 2_655 ?
V1 O1 Ni1 175.34(17) . . ?
V6 O4 V1 134.1(4) 5_676 . ?
O4 V6 O2AA 112.3(4) 5_676 . ?
O3AA V6 O4 106.9(5) . 5_676 ?
O3AA V6 O2AA 110.3(5) . . ?
O3AA V6 O4AA 109.5(7) . . ?
O4AA V6 O4 108.7(6) . 5_676 ?
O4AA V6 O2AA 109.1(6) . . ?
C1 N1 Ni1 128.8(3) . . ?
C1 N1 C2 105.7(3) . . ?
C2 N1 Ni1 124.7(3) . . ?
C1 N2 C3 106.9(4) . . ?
C1 N2 C4 126.3(5) . . ?
C3 N2 C4 126.6(4) . . ?
C8 N3 Ni1 122.9(3) . . ?
C8 N3 C9 105.2(3) . . ?
C9 N3 Ni1 130.0(3) . . ?
C8 N4 C10 106.8(3) . . ?
C8 N4 C11 125.7(4) . . ?
C10 N4 C11 127.2(4) . . ?
N1 C1 N2 111.2(4) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
N1 C2 H2 125.3 . . ?
C3 C2 N1 109.4(4) . . ?
C3 C2 H2 125.3 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(4) . . ?
C2 C3 H3 126.6 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C5 112.0(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C6 C5 C4 120.0(6) . . ?
C7 C5 C4 121.1(6) . . ?
C7 C5 C6 118.9(5) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(6) . 7_565 ?
C7 C6 H6 119.8 7_565 . ?
C5 C7 C6 120.8(6) . 7_565 ?
C5 C7 H7 119.6 . . ?
C6 C7 H7 119.6 7_565 . ?
N3 C8 N4 111.7(4) . . ?
N3 C8 H8 124.1 . . ?
N4 C8 H8 124.1 . . ?
N3 C9 H9 125.3 . . ?
C10 C9 N3 109.3(4) . . ?
C10 C9 H9 125.3 . . ?
N4 C10 H10 126.5 . . ?
C9 C10 N4 106.9(4) . . ?
C9 C10 H10 126.5 . . ?
N4 C11 H11A 109.1 . . ?
N4 C11 H11B 109.1 . . ?
N4 C11 C12 112.5(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C1AA C12 C11 119.0(8) . . ?
C1AA C12 C0AA 117.5(9) . . ?
C0AA C12 C11 123.4(7) . . ?
C5AA C12 C11 119.4(17) . . ?
C5AA C12 C3AA 121(2) . . ?
C3AA C12 C11 119.4(16) . . ?
C4AA C12 C11 122.8(6) . . ?
C2AA C12 C11 117.9(6) . . ?
C2AA C12 C4AA 119.3(7) . . ?
V6 O2AA V6 154.9(5) 2_655 . ?
V2 O1AA V1 144.2(8) . . ?
C12 C1AA H1AA 119.2 . . ?
C12 C1AA C0AA 121.5(12) . 7_566 ?
C0AA C1AA H1AA 119.2 7_566 . ?
C12 C0AA C1AA 120.9(12) . 7_566 ?
C12 C0AA H0AA 119.5 . . ?
C1AA C0AA H0AA 119.5 7_566 . ?
V2 O0AA V1 141.0(7) 5_676 . ?
C12 C5AA H5AA 119.5 . . ?
C12 C5AA C3AA 121(4) . 7_566 ?
C3AA C5AA H5AA 119.5 7_566 . ?
C12 C3AA C5AA 118(3) . 7_566 ?
C12 C3AA H3AA 121.0 . . ?
C5AA C3AA H3AA 121.0 7_566 . ?
C12 C4AA H4AA 119.9 . . ?
C2AA C4AA C12 120.2(10) 7_566 . ?
C2AA C4AA H4AA 119.9 7_566 . ?
C12 C2AA C4AA 120.4(9) . 7_566 ?
C12 C2AA H2AA 119.8 . . ?
C4AA C2AA H2AA 119.8 7_566 . ?
V6 O4AA V1 138.5(8) . . ?

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 N1 C1 N2 -169.6(3) . . . . ?
Ni1 N1 C2 C3 171.1(3) . . . . ?
Ni1 N3 C8 N4 166.0(2) . . . . ?
Ni1 N3 C9 C10 -164.3(3) . . . . ?
O1 V1 O4 V6 179.0(5) . . . 5_676 ?
O1 V1 O1AA V2 179.9(12) . . . . ?
O1 V1 O0AA V2 -77.1(12) . . . 5_676 ?
O1 V1 O4AA V6 89.9(14) . . . . ?
O2 V1 O4 V6 60.1(6) . . . 5_676 ?
O2 V1 O1AA V2 -59.2(14) . . . . ?
O2 V1 O0AA V2 168.3(11) . . . 5_676 ?
O2 V1 O4AA V6 -154.1(13) . . . . ?
O4 V1 O4AA V6 -27.5(16) . . . . ?
O4 V6 O2AA V6 -104.5(11) 5_676 . . 2_655 ?
O4 V6 O4AA V1 72.2(15) 5_676 . . . ?
O6A V2 O1AA V1 40.0(15) . . . . ?
N1 C2 C3 N2 -1.4(6) . . . . ?
N2 C4 C5 C6 -104.1(6) . . . . ?
N2 C4 C5 C7 74.6(7) . . . . ?
N3 C9 C10 N4 -0.3(5) . . . . ?
N4 C11 C12 C1AA 161.5(9) . . . . ?
N4 C11 C12 C0AA -20.1(10) . . . . ?
N4 C11 C12 C5AA 99(2) . . . . ?
N4 C11 C12 C3AA -83.3(19) . . . . ?
N4 C11 C12 C4AA 16.5(9) . . . . ?
N4 C11 C12 C2AA -164.4(8) . . . . ?
C1 N1 C2 C3 0.9(5) . . . . ?
C1 N2 C3 C2 1.4(6) . . . . ?
C1 N2 C4 C5 94.7(6) . . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
C3 N2 C1 N1 -0.8(5) . . . . ?
C3 N2 C4 C5 -80.0(7) . . . . ?
C4 N2 C1 N1 -176.4(4) . . . . ?
C4 N2 C3 C2 176.9(4) . . . . ?
C4 C5 C6 C7 178.7(5) . . . 7_565 ?
C4 C5 C7 C6 -178.7(5) . . . 7_565 ?
C6 C5 C7 C6 0.0(10) . . . 7_565 ?
C7 C5 C6 C7 0.0(10) . . . 7_565 ?
C8 N3 C9 C10 0.0(5) . . . . ?
C8 N4 C10 C9 0.5(5) . . . . ?
C8 N4 C11 C12 88.4(5) . . . . ?
C9 N3 C8 N4 0.4(4) . . . . ?
C10 N4 C8 N3 -0.6(5) . . . . ?
C10 N4 C11 C12 -85.6(5) . . . . ?
C11 N4 C8 N3 -175.6(3) . . . . ?
C11 N4 C10 C9 175.5(4) . . . . ?
C11 C12 C1AA C0AA 178.5(12) . . . 7_566 ?
C11 C12 C0AA C1AA -178.4(11) . . . 7_566 ?
C11 C12 C5AA C3AA 178(3) . . . 7_566 ?
C11 C12 C3AA C5AA -178(2) . . . 7_566 ?
C11 C12 C4AA C2AA -178.9(10) . . . 7_566 ?
C11 C12 C2AA C4AA 178.9(10) . . . 7_566 ?
O2AA V2 O1AA V1 166.4(10) 2_655 . . . ?
O2AA V6 O4AA V1 -165.0(12) . . . . ?
O1AA V1 O0AA V2 45.0(13) . . . 5_676 ?
C1AA C12 C0AA C1AA 0(2) . . . 7_566 ?
C0AA C12 C1AA C0AA 0(2) . . . 7_566 ?
O0AA V1 O1AA V2 48.5(14) . . . . ?
O0AA V2 O1AA V1 -81.4(13) 5_676 . . . ?
C5AA C12 C3AA C5AA 0(5) . . . 7_566 ?
C3AA C12 C5AA C3AA 0(5) . . . 7_566 ?
C4AA C12 C2AA C4AA -2.0(19) . . . 7_566 ?
C2AA C12 C4AA C2AA 2.0(19) . . . 7_566 ?
O3AA V6 O2AA V6 14.6(13) . . . 2_655 ?
O3AA V6 O4AA V1 -44.2(16) . . . . ?
O4AA V1 O4 V6 -56.8(8) . . . 5_676 ?
O4AA V6 O2AA V6 134.9(10) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
