#------------------------------------------------------------------------------
#$Date: 2022-11-22 01:52:20 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279447 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711819.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_7711819
loop_
_publ_author_name
'Chen, Xiaoli'
'Liao, Xuehong'
'Dai, Chang'
'Zhu, Lihong'
'Li, Hong'
'Yang, Xueli'
'Ruan, Zhijun'
'Liang, Xiangming'
'Lin, Junqi'
_publ_section_title
;
 Modulating the electrocatalytic activity of mononuclear nickel complexes
 toward water oxidation by tertiary amine group
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03381J
_journal_year                    2022
_chemical_formula_moiety         'C16 H25 N5 Ni O, 2(Cl O4), H2 O'
_chemical_formula_sum            'C16 H27 Cl2 N5 Ni O10'
_chemical_formula_weight         579.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.943(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5418(9)
_cell_length_b                   10.8038(10)
_cell_length_c                   26.763(3)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.543
_cell_volume                     2466.5(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'bruker apexiii ccd detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0966P)²+1.9762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             4383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03381j2.cif
_cod_data_source_block           T
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711819
_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   0.741
_shelx_estimated_absorpt_t_max   0.777
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'
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 0.24813(5) 0.31728(4) 0.61799(2) 0.04713(19) Uani 1 1 d . . . . .
Cl1 Cl 0.59242(12) 0.31248(10) 0.77926(4) 0.0690(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75842(12) 0.23343(11) 0.52630(4) 0.0741(3) Uani 1 1 d . . . . .
N5 N 0.2751(3) 0.3032(2) 0.54158(10) 0.0501(6) Uani 1 1 d . . . . .
N1 N 0.3343(3) 0.4930(3) 0.63338(10) 0.0532(6) Uani 1 1 d . . . . .
O1 O 0.4786(3) 0.2422(3) 0.62906(11) 0.0795(9) Uani 1 1 d . . . . .
H1A H 0.528486 0.249470 0.602008 0.119 Uiso 1 1 d R U . . .
H1B H 0.472488 0.163406 0.633721 0.119 Uiso 1 1 d R U . . .
N3 N 0.1849(4) 0.2818(3) 0.69185(12) 0.0624(7) Uani 1 1 d . . . . .
H3A H 0.278014 0.288092 0.714679 0.075 Uiso 1 1 calc R U . . .
N2 N 0.0364(3) 0.4191(3) 0.61295(11) 0.0588(7) Uani 1 1 d . . . . .
H2 H -0.030069 0.386325 0.585091 0.071 Uiso 1 1 calc R U . . .
N4 N 0.1526(4) 0.1441(3) 0.60519(13) 0.0678(8) Uani 1 1 d . . . . .
H4A H 0.039941 0.154972 0.597596 0.081 Uiso 1 1 calc R U . . .
O6 O 0.4490(4) 0.3651(4) 0.76447(14) 0.1102(13) Uani 1 1 d . . . . .
C16 C 0.3078(4) 0.3941(3) 0.50937(13) 0.0577(8) Uani 1 1 d . . . . .
H16 H 0.326919 0.473462 0.521643 0.069 Uiso 1 1 calc R U . . .
C1 C 0.2307(5) 0.5846(3) 0.62552(13) 0.0607(9) Uani 1 1 d . . . . .
C12 C 0.2481(5) 0.1898(3) 0.52350(14) 0.0583(9) Uani 1 1 d . . . . .
C5 C 0.4752(5) 0.5204(4) 0.65497(14) 0.0693(10) Uani 1 1 d . . . . .
H5 H 0.547007 0.456890 0.661165 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0724(5) 0.3794(4) 0.70378(15) 0.0701(10) Uani 1 1 d . . . . .
H8A H 0.128297 0.455762 0.711547 0.084 Uiso 1 1 calc R U . . .
H8B H 0.016595 0.355450 0.732922 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0737(5) 0.5483(4) 0.60231(16) 0.0704(10) Uani 1 1 d . . . . .
H6A H -0.006417 0.601408 0.615172 0.085 Uiso 1 1 calc R U . . .
H6B H 0.073660 0.560215 0.566391 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3139(5) 0.3730(4) 0.45901(14) 0.0696(10) Uani 1 1 d . . . . .
H15 H 0.337526 0.437315 0.437560 0.084 Uiso 1 1 calc R U . . .
C7 C -0.0434(5) 0.4000(5) 0.65970(16) 0.0734(11) Uani 1 1 d . . . . .
H7A H -0.112199 0.328757 0.656025 0.088 Uiso 1 1 calc R U . . .
H7B H -0.107544 0.471775 0.666165 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2192(6) 0.0897(4) 0.56130(16) 0.0765(11) Uani 1 1 d . . . . .
H11A H 0.147544 0.028529 0.546593 0.092 Uiso 1 1 calc R U . . .
H11B H 0.317037 0.048516 0.570931 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1711(7) 0.0749(4) 0.65213(18) 0.0857(13) Uani 1 1 d . . . . .
H10A H 0.279979 0.051365 0.658245 0.103 Uiso 1 1 calc R U . . .
H10B H 0.108319 0.000126 0.649988 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2852(6) 0.2585(5) 0.44077(15) 0.0796(12) Uani 1 1 d . . . . .
H14 H 0.287559 0.243551 0.406589 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5168(7) 0.6384(6) 0.66817(18) 0.0982(18) Uani 1 1 d . . . . .
H4 H 0.614904 0.654354 0.683479 0.118 Uiso 1 1 calc R U . . .
O3 O 0.7027(6) 0.3372(6) 0.7458(2) 0.158(2) Uani 1 1 d . . . . .
C2 C 0.2681(8) 0.7071(4) 0.6380(2) 0.0914(15) Uani 1 1 d . . . . .
H2A H 0.194875 0.769884 0.632273 0.110 Uiso 1 1 calc R U . . .
O5 O 0.6378(6) 0.3534(6) 0.82761(16) 0.157(2) Uani 1 1 d . . . . .
C13 C 0.2525(6) 0.1635(4) 0.47305(16) 0.0754(11) Uani 1 1 d . . . . .
H13 H 0.233823 0.083695 0.461163 0.090 Uiso 1 1 calc R U . . .
C9 C 0.1195(7) 0.1547(4) 0.69423(18) 0.0851(13) Uani 1 1 d . . . . .
H9A H 0.005944 0.159213 0.692751 0.102 Uiso 1 1 calc R U . . .
H9B H 0.153177 0.117084 0.725889 0.102 Uiso 1 1 calc R U . . .
O2 O 0.5926(8) 0.0523(5) 0.6875(2) 0.155(2) Uani 1 1 d G . . . .
H2B H 0.633699 0.001685 0.667090 0.233 Uiso 1 1 d G U . . .
H2C H 0.658978 0.112006 0.690601 0.233 Uiso 1 1 d G U . . .
O10 O 0.6746(9) 0.3203(5) 0.5527(3) 0.173(3) Uani 1 1 d . . . . .
C3 C 0.4129(9) 0.7332(6) 0.6587(2) 0.110(2) Uani 1 1 d . . . . .
H3 H 0.441166 0.814432 0.666337 0.131 Uiso 1 1 calc R U . . .
O8 O 0.8859(7) 0.3093(8) 0.5134(2) 0.188(3) Uani 1 1 d . . . . .
O7 O 0.8232(10) 0.1465(6) 0.5579(4) 0.225(4) Uani 1 1 d . . . . .
O4 O 0.5703(10) 0.1838(5) 0.7820(3) 0.189(3) Uani 1 1 d . . . . .
O9 O 0.6631(11) 0.1812(9) 0.4946(5) 0.297(7) Uani 1 1 d . . . . .
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'
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
N4 Ni1 N1 176.89(12) . . ?
N4 Ni1 N5 80.37(12) . . ?
N1 Ni1 N5 101.96(11) . . ?
N4 Ni1 N3 82.68(13) . . ?
N1 Ni1 N3 94.92(12) . . ?
N5 Ni1 N3 162.96(13) . . ?
N4 Ni1 N2 97.56(13) . . ?
N1 Ni1 N2 80.19(12) . . ?
N5 Ni1 N2 96.49(11) . . ?
N3 Ni1 N2 83.99(12) . . ?
N4 Ni1 O1 91.87(14) . . ?
N1 Ni1 O1 90.29(12) . . ?
N5 Ni1 O1 87.75(11) . . ?
N3 Ni1 O1 94.55(12) . . ?
N2 Ni1 O1 170.19(13) . . ?
O3 Cl1 O6 111.2(3) . . ?
O3 Cl1 O5 112.2(4) . . ?
O6 Cl1 O5 109.3(3) . . ?
O3 Cl1 O4 109.2(4) . . ?
O6 Cl1 O4 107.5(4) . . ?
O5 Cl1 O4 107.2(5) . . ?
O9 Cl2 O7 109.4(6) . . ?
O9 Cl2 O10 107.9(6) . . ?
O7 Cl2 O10 110.7(6) . . ?
O9 Cl2 O8 124.4(8) . . ?
O7 Cl2 O8 104.9(5) . . ?
O10 Cl2 O8 98.9(4) . . ?
C12 N5 C16 118.4(3) . . ?
C12 N5 Ni1 113.5(2) . . ?
C16 N5 Ni1 127.9(2) . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Ni1 114.9(2) . . ?
C5 N1 Ni1 126.2(3) . . ?
Ni1 O1 H1A 109.9 . . ?
Ni1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.3 . . ?
C8 N3 C9 113.7(3) . . ?
C8 N3 Ni1 105.9(2) . . ?
C9 N3 Ni1 108.8(3) . . ?
C8 N3 H3A 109.4 . . ?
C9 N3 H3A 109.4 . . ?
Ni1 N3 H3A 109.4 . . ?
C6 N2 C7 114.5(3) . . ?
C6 N2 Ni1 108.3(2) . . ?
C7 N2 Ni1 107.8(2) . . ?
C6 N2 H2 108.7 . . ?
C7 N2 H2 108.7 . . ?
Ni1 N2 H2 108.7 . . ?
C11 N4 C10 117.2(4) . . ?
C11 N4 Ni1 109.4(2) . . ?
C10 N4 Ni1 107.2(3) . . ?
C11 N4 H4A 107.5 . . ?
C10 N4 H4A 107.5 . . ?
Ni1 N4 H4A 107.5 . . ?
N5 C16 C15 121.9(4) . . ?
N5 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 116.2(3) . . ?
C2 C1 C6 122.3(4) . . ?
N5 C12 C13 122.1(4) . . ?
N5 C12 C11 116.5(3) . . ?
C13 C12 C11 121.4(3) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N3 C8 C7 110.1(3) . . ?
N3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N2 C6 C1 111.6(3) . . ?
N2 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C7 C8 111.7(3) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N4 C11 C12 109.6(3) . . ?
N4 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C10 C9 109.1(4) . . ?
N4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N3 C9 C10 111.9(3) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
H2B O2 H2C 104.5 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
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 N4 2.063(3) . ?
Ni1 N1 2.070(3) . ?
Ni1 N5 2.075(3) . ?
Ni1 N3 2.111(3) . ?
Ni1 N2 2.115(3) . ?
Ni1 O1 2.136(3) . ?
Cl1 O3 1.359(4) . ?
Cl1 O6 1.390(4) . ?
Cl1 O5 1.403(5) . ?
Cl1 O4 1.405(5) . ?
Cl2 O9 1.276(6) . ?
Cl2 O7 1.361(6) . ?
Cl2 O10 1.394(5) . ?
Cl2 O8 1.420(6) . ?
N5 C12 1.332(4) . ?
N5 C16 1.345(4) . ?
N1 C1 1.336(5) . ?
N1 C5 1.341(5) . ?
O1 H1A 0.8624 . ?
O1 H1B 0.8623 . ?
N3 C8 1.473(5) . ?
N3 C9 1.485(6) . ?
N3 H3A 0.9800 . ?
N2 C6 1.463(5) . ?
N2 C7 1.470(5) . ?
N2 H2 0.9800 . ?
N4 C11 1.455(5) . ?
N4 C10 1.463(5) . ?
N4 H4A 0.9800 . ?
C16 C15 1.371(5) . ?
C16 H16 0.9300 . ?
C1 C2 1.399(6) . ?
C1 C6 1.500(6) . ?
C12 C13 1.382(6) . ?
C12 C11 1.510(6) . ?
C5 C4 1.365(7) . ?
C5 H5 0.9300 . ?
C8 C7 1.517(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C15 C14 1.348(7) . ?
C15 H15 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 C9 1.503(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 C13 1.379(7) . ?
C14 H14 0.9300 . ?
C4 C3 1.370(9) . ?
C4 H4 0.9300 . ?
C2 C3 1.358(9) . ?
C2 H2A 0.9300 . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O2 H2B 0.8598 . ?
O2 H2C 0.8600 . ?
C3 H3 0.9300 . ?
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
_geom_hbond_publ_flag
O1 H1A Cl2 0.86 2.90 3.736(3) 164.4 . yes
O1 H1A O10 0.86 2.01 2.837(7) 159.2 . yes
O1 H1B O2 0.86 2.10 2.729(6) 129.2 . yes
N3 H3A O6 0.98 2.10 3.037(5) 160.0 . yes
N2 H2 Cl2 0.98 2.86 3.805(3) 162.3 1_455 yes
N2 H2 O8 0.98 2.18 3.132(8) 163.7 1_455 yes
N4 H4A O7 0.98 2.09 3.026(8) 159.2 1_455 yes
C5 H5 O1 0.93 2.53 3.086(6) 118.5 . yes
C6 H6B O8 0.97 2.60 3.491(7) 153.4 3_666 yes
C15 H15 O10 0.93 2.63 3.330(7) 132.1 3_666 yes
C13 H13 O7 0.93 2.58 3.503(8) 171.3 3_656 yes
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
C12 N5 C16 C15 0.1(5) . . . . ?
Ni1 N5 C16 C15 -176.3(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
Ni1 N1 C1 C2 174.8(3) . . . . ?
C5 N1 C1 C6 -178.7(3) . . . . ?
Ni1 N1 C1 C6 -5.6(4) . . . . ?
C16 N5 C12 C13 -0.2(6) . . . . ?
Ni1 N5 C12 C13 176.7(3) . . . . ?
C16 N5 C12 C11 177.3(3) . . . . ?
Ni1 N5 C12 C11 -5.8(4) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
Ni1 N1 C5 C4 -173.5(3) . . . . ?
C9 N3 C8 C7 -76.5(4) . . . . ?
Ni1 N3 C8 C7 43.0(4) . . . . ?
C7 N2 C6 C1 88.3(4) . . . . ?
Ni1 N2 C6 C1 -31.9(4) . . . . ?
N1 C1 C6 N2 25.9(5) . . . . ?
C2 C1 C6 N2 -154.5(4) . . . . ?
N5 C16 C15 C14 0.5(6) . . . . ?
C6 N2 C7 C8 -89.8(4) . . . . ?
Ni1 N2 C7 C8 30.8(4) . . . . ?
N3 C8 C7 N2 -51.2(5) . . . . ?
C10 N4 C11 C12 -157.3(4) . . . . ?
Ni1 N4 C11 C12 -35.1(4) . . . . ?
N5 C12 C11 N4 27.6(5) . . . . ?
C13 C12 C11 N4 -154.9(4) . . . . ?
C11 N4 C10 C9 170.6(4) . . . . ?
Ni1 N4 C10 C9 47.2(5) . . . . ?
C16 C15 C14 C13 -0.9(7) . . . . ?
N1 C5 C4 C3 -0.8(7) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
C6 C1 C2 C3 -179.7(4) . . . . ?
C15 C14 C13 C12 0.8(7) . . . . ?
N5 C12 C13 C14 -0.3(7) . . . . ?
C11 C12 C13 C14 -177.6(4) . . . . ?
C8 N3 C9 C10 139.2(4) . . . . ?
Ni1 N3 C9 C10 21.4(5) . . . . ?
N4 C10 C9 N3 -46.2(6) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C5 C4 C3 C2 2.5(8) . . . . ?
