# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 2300433'
loop_
_audit_author_name
_audit_author_address
'Lin Junqi'
;Huanggang Normal University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H21 N4 Ni, 2(Cl O4)'
_chemical_formula_sum            'C16 H21 Cl2 N4 Ni O8'
_chemical_formula_weight         526.98

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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.789(4)
_cell_length_b                   13.176(5)
_cell_length_c                   13.461(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2090.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    3804
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      21.844

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker apexIII CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45583
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.1637
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_full        24.982
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             3392
_reflns_number_gt                2327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.922

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+3.6705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.58(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3392
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.748
_refine_ls_shift/su_mean         0.098

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 0.73612(7) 0.7499(3) 0.72915(7) 0.0441(4) Uani 1 1 d . . . . .
Cl1 Cl 0.70616(17) 0.7500(6) 0.40308(17) 0.0610(6) Uani 1 1 d . . . . .
Cl2 Cl 0.66002(18) 0.7486(6) 1.01865(18) 0.0634(7) Uani 1 1 d . . . . .
N2 N 0.6434(11) 0.8535(11) 0.6874(12) 0.041(4) Uani 1 1 d . . . . .
N1 N 0.6407(13) 0.6485(13) 0.6866(12) 0.051(4) Uani 1 1 d . . . . .
C3 C 0.510(2) 0.504(3) 0.602(2) 0.142(16) Uani 1 1 d . . . . .
H3 H 0.458476 0.463796 0.568266 0.170 Uiso 1 1 calc R U . . .
N3 N 0.8193(13) 0.8867(13) 0.7518(14) 0.065(5) Uani 1 1 d . . . . .
O1 O 0.7740(6) 0.7474(15) 0.3214(6) 0.087(3) Uani 1 1 d . . . . .
N4 N 0.8191(12) 0.6161(13) 0.7496(12) 0.058(5) Uani 1 1 d . . . . .
C1 C 0.5614(16) 0.6867(18) 0.6412(16) 0.055(6) Uani 1 1 d . . . . .
C4 C 0.589(2) 0.4626(14) 0.6459(18) 0.075(7) Uani 1 1 d . . . . .
H4 H 0.602312 0.392954 0.645790 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5587(14) 0.8098(18) 0.6391(15) 0.059(6) Uani 1 1 d . . . . .
O4 O 0.7109(19) 0.8496(15) 0.4580(14) 0.155(9) Uani 1 1 d . . . . .
C7 C 0.4939(17) 0.8872(19) 0.5972(18) 0.076(7) Uani 1 1 d . . . . .
H7 H 0.431955 0.866773 0.559403 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6587(17) 0.5340(12) 0.6958(15) 0.047(5) Uani 1 1 d . . . . .
C2 C 0.492(2) 0.616(2) 0.602(2) 0.085(8) Uani 1 1 d . . . . .
H2 H 0.426104 0.639093 0.571600 0.102 Uiso 1 1 calc R U . . .
C15 C 0.8809(19) 0.897(2) 0.659(2) 0.119(11) Uani 1 1 d . . . . .
H15A H 0.935021 0.843236 0.652643 0.178 Uiso 1 1 calc R U . . .
H15B H 0.919883 0.961320 0.657884 0.178 Uiso 1 1 calc R U . . .
H15C H 0.828518 0.894491 0.604205 0.178 Uiso 1 1 calc R U . . .
O5 O 0.6525(9) 0.764(2) 0.9159(7) 0.153(7) Uani 1 1 d . . . . .
C10 C 0.6613(19) 0.9571(17) 0.6916(19) 0.070(7) Uani 1 1 d . . . . .
O3 O 0.7269(15) 0.6596(16) 0.4660(13) 0.134(7) Uani 1 1 d . . . . .
C13 C 0.885(2) 0.6131(18) 0.840(2) 0.117(10) Uani 1 1 d . . . . .
H13A H 0.940182 0.667004 0.839313 0.176 Uiso 1 1 calc R U . . .
H13B H 0.923789 0.549067 0.844808 0.176 Uiso 1 1 calc R U . . .
H13C H 0.836049 0.621349 0.896313 0.176 Uiso 1 1 calc R U . . .
C14 C 0.7502(19) 0.9853(14) 0.7535(15) 0.069(7) Uani 1 1 d . . . . .
H14 H 0.763897 1.046208 0.786344 0.083 Uiso 1 1 calc R U . . .
C9 C 0.600(2) 1.0423(19) 0.6548(18) 0.084(7) Uani 1 1 d . . . . .
H9 H 0.616676 1.110775 0.662830 0.101 Uiso 1 1 calc R U . . .
C11 C 0.751(2) 0.5149(16) 0.7605(18) 0.084(8) Uani 1 1 d . . . . .
H11A H 0.795078 0.456830 0.739074 0.101 Uiso 1 1 calc R U . . .
H11B H 0.725614 0.504406 0.828338 0.101 Uiso 1 1 calc R U . . .
C12 C 0.8818(15) 0.5967(17) 0.6569(19) 0.086(8) Uani 1 1 d . . . . .
H12A H 0.831695 0.604938 0.601286 0.129 Uiso 1 1 calc R U . . .
H12B H 0.910825 0.528599 0.657649 0.129 Uiso 1 1 calc R U . . .
H12C H 0.943580 0.643739 0.651479 0.129 Uiso 1 1 calc R U . . .
C16 C 0.8871(18) 0.894(2) 0.8413(18) 0.119(11) Uani 1 1 d . . . . .
H16A H 0.842062 0.874197 0.897525 0.178 Uiso 1 1 calc R U . . .
H16B H 0.912401 0.962648 0.849858 0.178 Uiso 1 1 calc R U . . .
H16C H 0.951561 0.849844 0.835893 0.178 Uiso 1 1 calc R U . . .
O8 O 0.6541(18) 0.6422(12) 1.0388(16) 0.221(13) Uani 1 1 d . . . . .
C8 C 0.5125(17) 1.0011(13) 0.6059(17) 0.073(7) Uani 1 1 d . . . . .
H8 H 0.460477 1.044245 0.575688 0.088 Uiso 1 1 calc R U . . .
O6 O 0.5897(16) 0.798(3) 1.0671(16) 0.37(3) Uani 1 1 d . . . . .
O7 O 0.7469(13) 0.792(2) 1.0518(11) 0.291(18) Uani 1 1 d . . . . .
O2 O 0.6119(7) 0.743(3) 0.3664(10) 0.226(10) Uani 1 1 d . . . . .


_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 N2 1.836(14) . ?
Ni1 N1 1.837(16) . ?
Ni1 N4 2.035(16) . ?
Ni1 N3 2.075(15) . ?
Ni1 C1 2.517(18) . ?
Cl1 O2 1.220(9) . ?
Cl1 O1 1.361(7) . ?
Cl1 O3 1.482(16) . ?
Cl1 O4 1.508(19) . ?
Cl2 O6 1.24(2) . ?
Cl2 O7 1.253(12) . ?
Cl2 O5 1.400(10) . ?
Cl2 O8 1.430(16) . ?
N2 C6 1.32(2) . ?
N2 C10 1.38(2) . ?
N1 C1 1.23(2) . ?
N1 C5 1.53(2) . ?
C3 C4 1.23(4) . ?
C3 C2 1.48(3) . ?
C3 H3 0.9300 . ?
N3 C16 1.45(2) . ?
N3 C15 1.45(3) . ?
N3 C14 1.53(2) . ?
N4 C13 1.45(3) . ?
N4 C12 1.47(3) . ?
N4 C11 1.56(3) . ?
C1 C2 1.35(3) . ?
C1 C6 1.622(15) . ?
C4 C5 1.42(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.39(3) . ?
C7 C8 1.52(3) . ?
C7 H7 0.9300 . ?
C5 C11 1.42(3) . ?
C2 H2 0.9300 . ?
C15 H15A 0.9611 . ?
C15 H15B 0.9611 . ?
C15 H15C 0.9611 . ?
C10 C14 1.39(3) . ?
C10 C9 1.42(3) . ?
C13 H13A 0.9608 . ?
C13 H13B 0.9608 . ?
C13 H13C 0.9608 . ?
C14 H14 0.9300 . ?
C9 C8 1.34(3) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9604 . ?
C12 H12B 0.9604 . ?
C12 H12C 0.9604 . ?
C16 H16A 0.9606 . ?
C16 H16B 0.9606 . ?
C16 H16C 0.9605 . ?
C8 H8 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
N2 Ni1 N1 94.6(3) . . ?
N2 Ni1 N4 166.3(6) . . ?
N1 Ni1 N4 73.0(7) . . ?
N2 Ni1 N3 71.4(6) . . ?
N1 Ni1 N3 165.2(7) . . ?
N4 Ni1 N3 120.4(3) . . ?
N2 Ni1 C1 67.4(7) . . ?
N1 Ni1 C1 27.4(7) . . ?
N4 Ni1 C1 99.8(7) . . ?
N3 Ni1 C1 138.0(7) . . ?
O2 Cl1 O1 101.9(7) . . ?
O2 Cl1 O3 108.8(19) . . ?
O1 Cl1 O3 110.2(11) . . ?
O2 Cl1 O4 107.2(19) . . ?
O1 Cl1 O4 113.3(12) . . ?
O3 Cl1 O4 114.4(8) . . ?
O6 Cl2 O7 97.0(18) . . ?
O6 Cl2 O5 113.8(14) . . ?
O7 Cl2 O5 109.9(12) . . ?
O6 Cl2 O8 112(2) . . ?
O7 Cl2 O8 114.6(17) . . ?
O5 Cl2 O8 108.9(15) . . ?
C6 N2 C10 124.3(18) . . ?
C6 N2 Ni1 106.0(13) . . ?
C10 N2 Ni1 129.1(13) . . ?
C1 N1 C5 123.4(18) . . ?
C1 N1 Ni1 108.9(14) . . ?
C5 N1 Ni1 127.4(13) . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.5 . . ?
C16 N3 C15 115.8(16) . . ?
C16 N3 C14 103.0(17) . . ?
C15 N3 C14 101.3(17) . . ?
C16 N3 Ni1 116.1(16) . . ?
C15 N3 Ni1 101.1(14) . . ?
C14 N3 Ni1 119.2(12) . . ?
C13 N4 C12 116.0(15) . . ?
C13 N4 C11 100.1(16) . . ?
C12 N4 C11 100.9(16) . . ?
C13 N4 Ni1 113.4(14) . . ?
C12 N4 Ni1 106.1(13) . . ?
C11 N4 Ni1 120.3(12) . . ?
N1 C1 C2 112(2) . . ?
N1 C1 C6 115.7(19) . . ?
C2 C1 C6 132(2) . . ?
N1 C1 Ni1 43.6(10) . . ?
C2 C1 Ni1 155(2) . . ?
C6 C1 Ni1 72.2(11) . . ?
C3 C4 C5 112(2) . . ?
C3 C4 H4 124.4 . . ?
C5 C4 H4 124.1 . . ?
N2 C6 C7 107(2) . . ?
N2 C6 C1 114.3(19) . . ?
C7 C6 C1 139(2) . . ?
C6 C7 C8 128(2) . . ?
C6 C7 H7 116.2 . . ?
C8 C7 H7 116.0 . . ?
C4 C5 C11 128.1(19) . . ?
C4 C5 N1 122.5(19) . . ?
C11 C5 N1 109.4(17) . . ?
C1 C2 C3 127(2) . . ?
C1 C2 H2 116.5 . . ?
C3 C2 H2 116.8 . . ?
N3 C15 H15A 109.8 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.4 . . ?
N3 C15 H15C 109.4 . . ?
H15A C15 H15C 109.3 . . ?
H15B C15 H15C 109.4 . . ?
N2 C10 C14 113.8(19) . . ?
N2 C10 C9 133(2) . . ?
C14 C10 C9 112(2) . . ?
N4 C13 H13A 109.8 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.4 . . ?
N4 C13 H13C 109.4 . . ?
H13A C13 H13C 109.4 . . ?
H13B C13 H13C 109.4 . . ?
C10 C14 N3 99.5(15) . . ?
C10 C14 H14 130.1 . . ?
N3 C14 H14 130.3 . . ?
C8 C9 C10 104(2) . . ?
C8 C9 H9 127.7 . . ?
C10 C9 H9 128.2 . . ?
C5 C11 N4 100.7(15) . . ?
C5 C11 H11A 111.7 . . ?
N4 C11 H11A 111.7 . . ?
C5 C11 H11B 111.6 . . ?
N4 C11 H11B 111.4 . . ?
H11A C11 H11B 109.4 . . ?
N4 C12 H12A 109.6 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.4 . . ?
N4 C12 H12C 109.4 . . ?
H12A C12 H12C 109.4 . . ?
H12B C12 H12C 109.4 . . ?
N3 C16 H16A 109.7 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.4 . . ?
N3 C16 H16C 109.4 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.4 . . ?
C9 C8 C7 123.3(19) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.2 . . ?

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
N1 Ni1 N2 C6 -5.7(10) . . . . ?
N4 Ni1 N2 C6 19(3) . . . . ?
N3 Ni1 N2 C6 169.3(14) . . . . ?
C1 Ni1 N2 C6 -2.8(15) . . . . ?
N1 Ni1 N2 C10 -178(2) . . . . ?
N4 Ni1 N2 C10 -153(3) . . . . ?
N3 Ni1 N2 C10 -2.8(17) . . . . ?
C1 Ni1 N2 C10 -174.8(19) . . . . ?
N2 Ni1 N1 C1 5.8(13) . . . . ?
N4 Ni1 N1 C1 -168.2(16) . . . . ?
N3 Ni1 N1 C1 -13(3) . . . . ?
N2 Ni1 N1 C5 -179.5(17) . . . . ?
N4 Ni1 N1 C5 6.5(14) . . . . ?
N3 Ni1 N1 C5 162(2) . . . . ?
C1 Ni1 N1 C5 175(2) . . . . ?
C5 N1 C1 C2 1(3) . . . . ?
Ni1 N1 C1 C2 175.8(17) . . . . ?
C5 N1 C1 C6 -179.2(18) . . . . ?
Ni1 N1 C1 C6 -4(3) . . . . ?
C5 N1 C1 Ni1 -175(2) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C10 N2 C6 C7 -1(3) . . . . ?
Ni1 N2 C6 C7 -173.5(14) . . . . ?
C10 N2 C6 C1 177(2) . . . . ?
Ni1 N2 C6 C1 4(2) . . . . ?
N1 C1 C6 N2 0(4) . . . . ?
C2 C1 C6 N2 180(2) . . . . ?
Ni1 C1 C6 N2 -3.2(18) . . . . ?
N1 C1 C6 C7 177(2) . . . . ?
C2 C1 C6 C7 -3(6) . . . . ?
Ni1 C1 C6 C7 174(3) . . . . ?
N2 C6 C7 C8 -1(3) . . . . ?
C1 C6 C7 C8 -179(3) . . . . ?
C3 C4 C5 C11 174(2) . . . . ?
C3 C4 C5 N1 -6(3) . . . . ?
C1 N1 C5 C4 5(3) . . . . ?
Ni1 N1 C5 C4 -169.0(16) . . . . ?
C1 N1 C5 C11 -174(2) . . . . ?
Ni1 N1 C5 C11 12(2) . . . . ?
N1 C1 C2 C3 -6(4) . . . . ?
C6 C1 C2 C3 174(3) . . . . ?
Ni1 C1 C2 C3 1(6) . . . . ?
C4 C3 C2 C1 5(5) . . . . ?
C6 N2 C10 C14 175.0(18) . . . . ?
Ni1 N2 C10 C14 -14(3) . . . . ?
C6 N2 C10 C9 3(4) . . . . ?
Ni1 N2 C10 C9 174(2) . . . . ?
N2 C10 C14 N3 24(2) . . . . ?
C9 C10 C14 N3 -162.4(18) . . . . ?
C16 N3 C14 C10 -158.6(16) . . . . ?
C15 N3 C14 C10 81.3(17) . . . . ?
Ni1 N3 C14 C10 -28(2) . . . . ?
N2 C10 C9 C8 -2(4) . . . . ?
C14 C10 C9 C8 -174.1(18) . . . . ?
C4 C5 C11 N4 156(2) . . . . ?
N1 C5 C11 N4 -25.2(19) . . . . ?
C13 N4 C11 C5 159.2(16) . . . . ?
C12 N4 C11 C5 -81.6(16) . . . . ?
Ni1 N4 C11 C5 34(2) . . . . ?
C10 C9 C8 C7 0(3) . . . . ?
C6 C7 C8 C9 2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O3 0.93 2.47 3.32(3) 152.4 4_466
C2 H2 O4 0.93 2.57 3.44(3) 155.9 4_466
C15 H15A O2 0.96 2.39 3.31(3) 160.7 4_566
C15 H15C O4 0.96 2.48 3.42(4) 167.4 .
C13 H13A O6 0.96 2.21 2.96(3) 133.5 4_567
C9 H9 O7 0.93 2.54 3.16(3) 124.1 2_674
C12 H12A O3 0.96 2.31 3.26(3) 167.8 .
C12 H12C O2 0.96 2.49 3.45(3) 176.3 4_566
C16 H16A O7 0.96 2.60 3.55(3) 169.2 .

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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 2300434'
loop_
_audit_author_name
_audit_author_address
'Lin Junqi'
;Huanggang Normal University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C14 H18 N4 Ni, 2(Cl O4)'
_chemical_formula_sum            'C14 H18 Cl2 N4 Ni O8'
_chemical_formula_weight         499.93

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.430(6)
_cell_length_b                   9.197(3)
_cell_length_c                   16.247(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.543(13)
_cell_angle_gamma                90
_cell_volume                     1879.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    306(2)
_cell_measurement_reflns_used    7209
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.889

_exptl_crystal_description       Needle-shaped
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      306(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'bruker apexIII CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39204
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.588
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_full        25.079
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3310
_reflns_number_gt                2560
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+1.8459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3310
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.23207(3) 0.45077(5) 0.38091(3) 0.03600(16) Uani 1 1 d . . . . .
N2 N 0.3297(2) 0.5231(3) 0.33743(19) 0.0355(7) Uani 1 1 d . . . . .
N4 N 0.1315(2) 0.5718(3) 0.2926(2) 0.0425(7) Uani 1 1 d . . . . .
H4 H 0.087780 0.623890 0.320181 0.051 Uiso 1 1 d R U . . .
N1 N 0.3430(3) 0.3389(3) 0.44722(19) 0.0426(7) Uani 1 1 d . . . . .
N3 N 0.1565(3) 0.3609(6) 0.4476(4) 0.1030(18) Uani 1 1 d . . . . .
H3 H 0.174588 0.433665 0.494673 0.124 Uiso 1 1 calc R U . . .
C10 C 0.3007(3) 0.6278(4) 0.2773(2) 0.0414(9) Uani 1 1 d . . . . .
C9 C 0.3729(4) 0.6769(5) 0.2395(3) 0.0590(11) Uani 1 1 d . . . . .
H9 H 0.353496 0.748478 0.196324 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3282(4) 0.2430(4) 0.5032(2) 0.0529(11) Uani 1 1 d . . . . .
C4 C 0.4132(5) 0.1545(5) 0.5520(3) 0.0734(15) Uani 1 1 d . . . . .
H4A H 0.405267 0.086828 0.591822 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1917(3) 0.6827(4) 0.2613(3) 0.0493(10) Uani 1 1 d . . . . .
H14A H 0.155753 0.700745 0.199055 0.059 Uiso 1 1 calc R U . . .
H14B H 0.195012 0.773467 0.292591 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5087(5) 0.1704(5) 0.5397(3) 0.0808(17) Uani 1 1 d . . . . .
H3A H 0.566102 0.113520 0.572563 0.097 Uiso 1 1 calc R U . . .
C2 C 0.5219(4) 0.2676(5) 0.4801(3) 0.0649(13) Uani 1 1 d . . . . .
H2 H 0.586644 0.275523 0.471620 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5024(3) 0.5117(5) 0.3307(3) 0.0581(12) Uani 1 1 d . . . . .
H7 H 0.570774 0.473107 0.349409 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4284(3) 0.4639(4) 0.3662(2) 0.0441(9) Uani 1 1 d . . . . .
C11 C 0.2166(4) 0.2423(5) 0.5012(3) 0.0650(13) Uani 1 1 d . . . . .
H11A H 0.183221 0.150512 0.477581 0.078 Uiso 1 1 calc R U . . .
H11B H 0.216347 0.251829 0.560634 0.078 Uiso 1 1 calc R U . . .
C1 C 0.4364(3) 0.3534(4) 0.4333(3) 0.0472(10) Uani 1 1 d . . . . .
C12 C 0.0462(4) 0.3664(6) 0.4274(4) 0.0839(16) Uani 1 1 d . . . . .
H12A H 0.014940 0.457708 0.403105 0.101 Uiso 1 1 d R U . . .
H12B H 0.022960 0.339878 0.474875 0.101 Uiso 1 1 d R U . . .
H12C H 0.024700 0.292828 0.382675 0.101 Uiso 1 1 d R U . . .
C8 C 0.4720(4) 0.6185(6) 0.2666(3) 0.0679(13) Uani 1 1 d . . . . .
H8 H 0.520530 0.650958 0.241632 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0634(3) 0.4805(5) 0.2173(3) 0.0617(12) Uani 1 1 d . . . . .
H15A H 0.107706 0.429841 0.191521 0.092 Uiso 1 1 calc R U . . .
H15B H 0.014591 0.541955 0.173877 0.092 Uiso 1 1 calc R U . . .
H15C H 0.024324 0.411433 0.238301 0.092 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23801(8) 0.11289(10) 0.24336(6) 0.0484(3) Uani 1 1 d . . . . .
O2 O 0.2024(5) 0.0293(5) 0.1667(3) 0.139(2) Uani 1 1 d . . . . .
O1 O 0.1560(4) 0.1367(5) 0.2763(3) 0.1234(17) Uani 1 1 d . . . . .
O4 O 0.2768(3) 0.2471(3) 0.2239(2) 0.0751(9) Uani 1 1 d . . . . .
O3 O 0.3216(3) 0.0391(5) 0.3073(3) 0.1193(17) Uani 1 1 d . . . . .
Cl2 Cl 0.17413(8) 0.80197(11) 0.48926(6) 0.0518(3) Uani 1 1 d . . . . .
O6 O 0.2344(3) 0.8822(4) 0.4497(3) 0.0981(12) Uani 1 1 d . . . . .
O7 O 0.1500(4) 0.8879(5) 0.5513(3) 0.1080(14) Uani 1 1 d . . . . .
O8 O 0.0781(3) 0.7543(4) 0.4229(2) 0.0816(10) Uani 1 1 d . . . . .
O5 O 0.2330(3) 0.6760(4) 0.5305(3) 0.1021(13) Uani 1 1 d . . . . .


_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 N2 1.819(3) . ?
Ni1 N1 1.820(3) . ?
Ni1 N3 1.913(4) . ?
Ni1 N4 1.940(3) . ?
N2 C10 1.329(5) . ?
N2 C6 1.356(5) . ?
N4 C14 1.497(5) . ?
N4 C15 1.500(5) . ?
N4 H4 0.9800 . ?
N1 C5 1.330(5) . ?
N1 C1 1.358(5) . ?
N3 C12 1.401(6) . ?
N3 C11 1.452(6) . ?
N3 H3 0.9800 . ?
C10 C9 1.392(5) . ?
C10 C14 1.484(5) . ?
C9 C8 1.357(7) . ?
C9 H9 0.9300 . ?
C5 C4 1.400(6) . ?
C5 C11 1.488(6) . ?
C4 C3 1.373(8) . ?
C4 H4A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 C2 1.374(7) . ?
C3 H3A 0.9300 . ?
C2 C1 1.380(5) . ?
C2 H2 0.9300 . ?
C7 C6 1.384(6) . ?
C7 C8 1.385(7) . ?
C7 H7 0.9300 . ?
C6 C1 1.466(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9598 . ?
C8 H8 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Cl1 O2 1.398(4) . ?
Cl1 O1 1.400(4) . ?
Cl1 O3 1.408(4) . ?
Cl1 O4 1.417(3) . ?
Cl2 O7 1.405(4) . ?
Cl2 O6 1.407(3) . ?
Cl2 O8 1.429(3) . ?
Cl2 O5 1.430(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
N2 Ni1 N1 83.41(14) . . ?
N2 Ni1 N3 167.37(16) . . ?
N1 Ni1 N3 84.67(17) . . ?
N2 Ni1 N4 84.97(13) . . ?
N1 Ni1 N4 167.22(14) . . ?
N3 Ni1 N4 107.27(16) . . ?
C10 N2 C6 122.8(3) . . ?
C10 N2 Ni1 119.1(2) . . ?
C6 N2 Ni1 118.0(3) . . ?
C14 N4 C15 110.6(3) . . ?
C14 N4 Ni1 108.9(2) . . ?
C15 N4 Ni1 110.4(2) . . ?
C14 N4 H4 107.7 . . ?
C15 N4 H4 110.8 . . ?
Ni1 N4 H4 108.4 . . ?
C5 N1 C1 123.2(3) . . ?
C5 N1 Ni1 119.5(3) . . ?
C1 N1 Ni1 117.3(3) . . ?
C12 N3 C11 119.2(4) . . ?
C12 N3 Ni1 125.4(4) . . ?
C11 N3 Ni1 111.8(3) . . ?
C12 N3 H3 96.4 . . ?
C11 N3 H3 96.4 . . ?
Ni1 N3 H3 96.4 . . ?
N2 C10 C9 119.4(4) . . ?
N2 C10 C14 113.0(3) . . ?
C9 C10 C14 127.6(4) . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N1 C5 C4 119.1(5) . . ?
N1 C5 C11 112.3(4) . . ?
C4 C5 C11 128.6(4) . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
C10 C14 N4 109.0(3) . . ?
C10 C14 H14A 109.9 . . ?
N4 C14 H14A 109.9 . . ?
C10 C14 H14B 109.9 . . ?
N4 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C6 C7 119.2(4) . . ?
N2 C6 C1 110.0(3) . . ?
C7 C6 C1 130.8(4) . . ?
N3 C11 C5 110.7(3) . . ?
N3 C11 H11A 109.5 . . ?
C5 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N1 C1 C2 119.4(4) . . ?
N1 C1 C6 111.2(3) . . ?
C2 C1 C6 129.5(4) . . ?
N3 C12 H12A 113.7 . . ?
N3 C12 H12B 114.7 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 99.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.4 . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 Cl1 O1 111.0(4) . . ?
O2 Cl1 O3 109.1(3) . . ?
O1 Cl1 O3 108.9(3) . . ?
O2 Cl1 O4 108.5(2) . . ?
O1 Cl1 O4 110.4(3) . . ?
O3 Cl1 O4 108.9(2) . . ?
O7 Cl2 O6 110.3(3) . . ?
O7 Cl2 O8 109.8(3) . . ?
O6 Cl2 O8 109.2(2) . . ?
O7 Cl2 O5 110.4(3) . . ?
O6 Cl2 O5 109.1(3) . . ?
O8 Cl2 O5 108.0(2) . . ?

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
N1 Ni1 N2 C10 -178.8(3) . . . . ?
N3 Ni1 N2 C10 -159.4(9) . . . . ?
N4 Ni1 N2 C10 6.5(3) . . . . ?
N1 Ni1 N2 C6 3.2(3) . . . . ?
N3 Ni1 N2 C6 22.6(10) . . . . ?
N4 Ni1 N2 C6 -171.5(3) . . . . ?
N2 Ni1 N1 C5 -179.3(3) . . . . ?
N3 Ni1 N1 C5 4.9(3) . . . . ?
N4 Ni1 N1 C5 -154.6(5) . . . . ?
N2 Ni1 N1 C1 -2.6(3) . . . . ?
N3 Ni1 N1 C1 -178.4(3) . . . . ?
N4 Ni1 N1 C1 22.1(7) . . . . ?
C6 N2 C10 C9 2.1(5) . . . . ?
Ni1 N2 C10 C9 -175.7(3) . . . . ?
C6 N2 C10 C14 -175.7(3) . . . . ?
Ni1 N2 C10 C14 6.5(4) . . . . ?
N2 C10 C9 C8 -1.5(6) . . . . ?
C14 C10 C9 C8 176.0(4) . . . . ?
C1 N1 C5 C4 1.6(5) . . . . ?
Ni1 N1 C5 C4 178.2(3) . . . . ?
C1 N1 C5 C11 -175.9(3) . . . . ?
Ni1 N1 C5 C11 0.6(4) . . . . ?
N1 C5 C4 C3 -0.3(6) . . . . ?
C11 C5 C4 C3 176.8(4) . . . . ?
N2 C10 C14 N4 -20.0(4) . . . . ?
C9 C10 C14 N4 162.4(4) . . . . ?
C15 N4 C14 C10 -97.7(4) . . . . ?
Ni1 N4 C14 C10 23.8(4) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
C4 C3 C2 C1 1.4(7) . . . . ?
C10 N2 C6 C7 -1.3(5) . . . . ?
Ni1 N2 C6 C7 176.6(3) . . . . ?
C10 N2 C6 C1 179.1(3) . . . . ?
Ni1 N2 C6 C1 -3.0(4) . . . . ?
C8 C7 C6 N2 -0.2(6) . . . . ?
C8 C7 C6 C1 179.4(4) . . . . ?
C12 N3 C11 C5 170.9(5) . . . . ?
Ni1 N3 C11 C5 11.4(6) . . . . ?
N1 C5 C11 N3 -8.0(5) . . . . ?
C4 C5 C11 N3 174.8(5) . . . . ?
C5 N1 C1 C2 -1.5(5) . . . . ?
Ni1 N1 C1 C2 -178.1(3) . . . . ?
C5 N1 C1 C6 178.2(3) . . . . ?
Ni1 N1 C1 C6 1.5(4) . . . . ?
C3 C2 C1 N1 -0.1(6) . . . . ?
C3 C2 C1 C6 -179.6(4) . . . . ?
N2 C6 C1 N1 0.9(4) . . . . ?
C7 C6 C1 N1 -178.7(4) . . . . ?
N2 C6 C1 C2 -179.5(4) . . . . ?
C7 C6 C1 C2 0.9(7) . . . . ?
C10 C9 C8 C7 0.1(7) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O8 0.98 2.10 2.981(5) 149.2 .
N3 H3 O5 0.98 2.37 3.209(7) 143.6 .
C14 H14A O7 0.97 2.51 3.322(6) 141.1 4_575
C14 H14B O6 0.97 2.62 3.439(6) 142.8 .
C2 H2 O5 0.93 2.47 3.396(7) 170.7 3_666
C11 H11A O6 0.97 2.64 3.445(6) 140.3 1_545
C11 H11B O4 0.97 2.49 3.421(6) 161.4 4_566
C12 H12B O8 0.96 2.63 3.575(6) 167.3 3_566

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.064



