# Supplementary Information (SI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2386202'
loop_
_audit_author_name
_audit_author_address
'Lin Junqi'
;Huanggang Normal University
China
;
_audit_update_record             
;
2024-10-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 N6 Ni, 2(Cl O4)'
_chemical_formula_sum            'C18 H30 Cl2 N6 Ni O8'
_chemical_formula_weight         588.09
_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'
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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.9341(9)
_cell_length_b                   18.5476(14)
_cell_length_c                   15.7100(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.057(3)
_cell_angle_gamma                90
_cell_volume                     2603.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.029
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1296 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1424
_diffrn_reflns_av_unetI/netI     0.1701
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28213
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.066
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3145
_reflns_number_total             4591
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+9.2991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim Cl1A \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6
\\sim O7 \\sim O8 \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A
\\sim O7A \\sim O8A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
3. Same fragment restrains
{Cl1A, O1A, O2A, O3A, O4A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cl1, O1, O2, O3, O4}
{Cl2, O5A, O6A, O7A, O8A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cl2, O5, O6, O7, O8}
4. Others
 Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(2)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
C1 C 0.3608(11) 0.5663(5) 0.7269(6) 0.066(2) Uani 1 1 d . . . . .
C2 C 0.3558(14) 0.4987(5) 0.6903(7) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.416848 0.487060 0.643569 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2581(13) 0.4485(5) 0.7244(7) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.251720 0.402240 0.700207 0.098 Uiso 1 1 calc R U . . .
C4 C 0.1704(12) 0.4658(4) 0.7933(7) 0.072(3) Uani 1 1 d . . . . .
H4 H 0.107046 0.431380 0.818349 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1785(10) 0.5357(4) 0.8247(5) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.0925(11) 0.5620(4) 0.9009(6) 0.062(2) Uani 1 1 d . . . . .
H6A H 0.149143 0.551394 0.952904 0.074 Uiso 1 1 calc R U . . .
H6B H -0.003486 0.536563 0.904273 0.074 Uiso 1 1 calc R U . . .
C7 C 0.0400(11) 0.6700(5) 0.9821(5) 0.065(2) Uani 1 1 d . . . . .
H7A H -0.039267 0.642750 1.009310 0.098 Uiso 1 1 calc R U . . .
H7B H 0.011604 0.720433 0.979042 0.098 Uiso 1 1 calc R U . . .
H7C H 0.131449 0.665317 1.014984 0.098 Uiso 1 1 calc R U . . .
C8 C -0.0707(10) 0.6571(5) 0.8416(6) 0.061(2) Uani 1 1 d . . . . .
H8A H -0.110321 0.704776 0.856432 0.073 Uiso 1 1 calc R U . . .
H8B H -0.148253 0.621328 0.854343 0.073 Uiso 1 1 calc R U . . .
C9 C -0.0358(9) 0.6551(4) 0.7478(5) 0.0545(19) Uani 1 1 d . . . . .
H9A H -0.004763 0.606430 0.731158 0.065 Uiso 1 1 calc R U . . .
H9B H -0.125021 0.668050 0.714785 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0223(11) 0.7816(4) 0.7281(7) 0.072(3) Uani 1 1 d . . . . .
H10A H -0.055586 0.783866 0.685094 0.109 Uiso 1 1 calc R U . . .
H10B H 0.100537 0.815947 0.714315 0.109 Uiso 1 1 calc R U . . .
H10C H -0.019839 0.793241 0.783249 0.109 Uiso 1 1 calc R U . . .
C11 C 0.1620(11) 0.6930(5) 0.6476(5) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.104331 0.714488 0.600986 0.079 Uiso 1 1 calc R U . . .
H11B H 0.168883 0.640915 0.637734 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3176(11) 0.7258(5) 0.6510(6) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.369751 0.715065 0.597652 0.084 Uiso 1 1 calc R U . . .
H12B H 0.308389 0.778334 0.655575 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5355(11) 0.7485(5) 0.7418(7) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.603293 0.749019 0.693587 0.122 Uiso 1 1 calc R U . . .
H13B H 0.588683 0.732223 0.792088 0.122 Uiso 1 1 calc R U . . .
H13C H 0.496914 0.796658 0.751347 0.122 Uiso 1 1 calc R U . . .
C14 C 0.4693(12) 0.6258(5) 0.7047(7) 0.073(3) Uani 1 1 d . . . . .
H14A H 0.562281 0.618576 0.736680 0.088 Uiso 1 1 calc R U . . .
H14B H 0.493280 0.622893 0.643922 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2437(11) 0.8473(5) 0.8968(6) 0.066(2) Uani 1 1 d . . . . .
C16 C 0.2425(17) 0.9217(5) 0.9288(8) 0.111(5) Uani 1 1 d . . . . .
H16A H 0.258493 0.954809 0.881909 0.167 Uiso 1 1 calc R U . . .
H16B H 0.321530 0.927653 0.970563 0.167 Uiso 1 1 calc R U . . .
H16C H 0.146504 0.931712 0.955102 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4949(11) 0.6477(5) 0.9697(6) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.6101(12) 0.6253(6) 1.0302(7) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.672750 0.588705 1.004332 0.126 Uiso 1 1 calc R U . . .
H18B H 0.562949 0.605820 1.080813 0.126 Uiso 1 1 calc R U . . .
H18C H 0.671034 0.666596 1.045667 0.126 Uiso 1 1 calc R U . . .
N1 N 0.2667(8) 0.5838(3) 0.7915(4) 0.0487(15) Uani 1 1 d . . . . .
N2 N 0.0649(8) 0.6419(3) 0.8950(4) 0.0531(16) Uani 1 1 d . . . . .
N3 N 0.0868(7) 0.7073(3) 0.7304(4) 0.0506(15) Uani 1 1 d . . . . .
N4 N 0.4093(8) 0.6987(4) 0.7238(4) 0.0561(16) Uani 1 1 d . . . . .
N5 N 0.2450(8) 0.7909(4) 0.8713(5) 0.0605(18) Uani 1 1 d . . . . .
N6 N 0.4098(9) 0.6653(4) 0.9218(5) 0.068(2) Uani 1 1 d . . . . .
Ni1 Ni 0.25033(11) 0.68702(5) 0.82645(6) 0.0432(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6973(9) 0.4650(4) 0.8277(6) 0.0671(15) Uani 0.64(2) 1 d D U P A 1
O1 O 0.8167(16) 0.4281(8) 0.8755(11) 0.096(4) Uani 0.64(2) 1 d D U P A 1
O2 O 0.6089(16) 0.4138(7) 0.7827(11) 0.089(4) Uani 0.64(2) 1 d D U P A 1
O3 O 0.614(2) 0.5066(9) 0.8817(12) 0.113(4) Uani 0.64(2) 1 d D U P A 1
O4 O 0.7578(19) 0.5133(7) 0.7654(10) 0.091(4) Uani 0.64(2) 1 d D U P A 1
Cl2 Cl 0.2505(3) 0.34502(13) 0.50467(14) 0.0725(7) Uani 1 1 d D U . . .
O5 O 0.3909(19) 0.3771(10) 0.5216(12) 0.116(5) Uani 0.524(11) 1 d D U P B 1
O6 O 0.186(2) 0.3222(8) 0.5806(9) 0.103(4) Uani 0.524(11) 1 d D U P B 1
O7 O 0.141(2) 0.3944(9) 0.4768(14) 0.134(5) Uani 0.524(11) 1 d D U P B 1
O8 O 0.261(2) 0.2851(9) 0.4515(13) 0.114(6) Uani 0.524(11) 1 d D U P B 1
Cl1A Cl 0.714(2) 0.4665(8) 0.8299(11) 0.075(3) Uani 0.36(2) 1 d D U P A 2
O1A O 0.816(3) 0.4876(14) 0.7615(15) 0.085(5) Uani 0.36(2) 1 d D U P A 2
O2A O 0.638(3) 0.4012(10) 0.8091(17) 0.084(5) Uani 0.36(2) 1 d D U P A 2
O3A O 0.789(3) 0.4609(15) 0.9059(13) 0.091(5) Uani 0.36(2) 1 d D U P A 2
O4A O 0.600(3) 0.5203(13) 0.843(2) 0.098(5) Uani 0.36(2) 1 d D U P A 2
O5A O 0.232(3) 0.3022(10) 0.4308(11) 0.100(6) Uani 0.476(11) 1 d D U P B 2
O6A O 0.1082(16) 0.3596(11) 0.5382(14) 0.125(5) Uani 0.476(11) 1 d D U P B 2
O7A O 0.311(3) 0.3072(9) 0.5744(11) 0.120(5) Uani 0.476(11) 1 d D U P B 2
O8A O 0.320(2) 0.4101(8) 0.4896(12) 0.103(5) Uani 0.476(11) 1 d D U P B 2


_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
C1 C2 1.380(13) . ?
C1 C14 1.509(14) . ?
C1 N1 1.358(11) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(15) . ?
C3 H3 0.9400 . ?
C3 C4 1.375(15) . ?
C4 H4 0.9400 . ?
C4 C5 1.389(11) . ?
C5 C6 1.505(12) . ?
C5 N1 1.301(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 N2 1.505(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C7 N2 1.481(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.508(12) . ?
C8 N2 1.499(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 N3 1.488(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 N3 1.494(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.518(14) . ?
C11 N3 1.488(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 N4 1.494(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 N4 1.484(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 N4 1.485(10) . ?
C15 C16 1.468(13) . ?
C15 N5 1.120(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.460(13) . ?
C17 N6 1.118(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
N1 Ni1 1.997(6) . ?
N2 Ni1 2.147(7) . ?
N3 Ni1 2.133(6) . ?
N4 Ni1 2.161(7) . ?
N5 Ni1 2.052(7) . ?
N6 Ni1 2.105(8) . ?
Cl1 O1 1.473(13) . ?
Cl1 O2 1.423(9) . ?
Cl1 O3 1.369(13) . ?
Cl1 O4 1.434(12) . ?
Cl2 O5 1.413(16) . ?
Cl2 O6 1.391(12) . ?
Cl2 O7 1.408(14) . ?
Cl2 O8 1.393(14) . ?
Cl2 O5A 1.416(16) . ?
Cl2 O6A 1.403(13) . ?
Cl2 O7A 1.408(14) . ?
Cl2 O8A 1.380(14) . ?
Cl1A O1A 1.465(15) . ?
Cl1A O2A 1.424(10) . ?
Cl1A O3A 1.370(14) . ?
Cl1A O4A 1.439(14) . ?

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
C2 C1 C14 126.1(9) . . ?
N1 C1 C2 120.6(9) . . ?
N1 C1 C14 113.3(7) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(10) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(10) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 124.0(8) . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 114.0(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 N2 110.7(7) . . ?
H6A C6 H6B 108.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 112.0(7) . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N3 C9 C8 108.4(6) . . ?
N3 C9 H9A 110.0 . . ?
N3 C9 H9B 110.0 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
N3 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
N3 C11 C12 108.2(7) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C12 C11 113.1(7) . . ?
N4 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C14 C1 112.8(8) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
N5 C15 C16 179.1(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 C18 178.0(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 Ni1 118.8(6) . . ?
C5 N1 C1 120.8(7) . . ?
C5 N1 Ni1 120.2(5) . . ?
C6 N2 Ni1 106.8(5) . . ?
C7 N2 C6 108.3(6) . . ?
C7 N2 C8 109.2(7) . . ?
C7 N2 Ni1 116.2(5) . . ?
C8 N2 C6 110.7(6) . . ?
C8 N2 Ni1 105.6(5) . . ?
C9 N3 C10 108.7(7) . . ?
C9 N3 C11 112.2(6) . . ?
C9 N3 Ni1 105.0(4) . . ?
C10 N3 Ni1 116.4(5) . . ?
C11 N3 C10 108.5(7) . . ?
C11 N3 Ni1 106.1(5) . . ?
C12 N4 Ni1 104.2(5) . . ?
C13 N4 C12 110.6(7) . . ?
C13 N4 C14 109.3(7) . . ?
C13 N4 Ni1 114.8(6) . . ?
C14 N4 C12 110.5(7) . . ?
C14 N4 Ni1 107.3(5) . . ?
C15 N5 Ni1 178.9(8) . . ?
C17 N6 Ni1 173.8(8) . . ?
N1 Ni1 N2 79.7(3) . . ?
N1 Ni1 N3 91.4(2) . . ?
N1 Ni1 N4 80.9(3) . . ?
N1 Ni1 N5 175.0(3) . . ?
N1 Ni1 N6 87.9(3) . . ?
N2 Ni1 N4 157.1(3) . . ?
N3 Ni1 N2 84.0(3) . . ?
N3 Ni1 N4 84.5(3) . . ?
N5 Ni1 N2 100.1(3) . . ?
N5 Ni1 N3 93.5(3) . . ?
N5 Ni1 N4 100.2(3) . . ?
N5 Ni1 N6 87.2(3) . . ?
N6 Ni1 N2 95.2(3) . . ?
N6 Ni1 N3 179.0(3) . . ?
N6 Ni1 N4 96.0(3) . . ?
O2 Cl1 O1 110.2(8) . . ?
O2 Cl1 O4 106.7(9) . . ?
O3 Cl1 O1 110.0(11) . . ?
O3 Cl1 O2 112.4(9) . . ?
O3 Cl1 O4 106.1(9) . . ?
O4 Cl1 O1 111.4(9) . . ?
O6 Cl2 O5 109.6(10) . . ?
O6 Cl2 O7 100.2(11) . . ?
O6 Cl2 O8 107.4(10) . . ?
O7 Cl2 O5 113.6(10) . . ?
O8 Cl2 O5 112.9(9) . . ?
O8 Cl2 O7 112.2(10) . . ?
O6A Cl2 O5A 108.1(11) . . ?
O6A Cl2 O7A 98.8(11) . . ?
O7A Cl2 O5A 113.8(10) . . ?
O8A Cl2 O5A 113.8(8) . . ?
O8A Cl2 O6A 107.9(10) . . ?
O8A Cl2 O7A 113.3(11) . . ?
O2A Cl1A O1A 110.8(10) . . ?
O2A Cl1A O4A 106.8(11) . . ?
O3A Cl1A O1A 110.8(12) . . ?
O3A Cl1A O2A 111.5(11) . . ?
O3A Cl1A O4A 105.5(11) . . ?
O4A Cl1A O1A 111.3(11) . . ?

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
C1 C2 C3 C4 -0.7(16) . . . . ?
C1 C14 N4 C12 -85.8(9) . . . . ?
C1 C14 N4 C13 152.3(8) . . . . ?
C1 C14 N4 Ni1 27.2(9) . . . . ?
C2 C1 C14 N4 154.4(9) . . . . ?
C2 C1 N1 C5 5.6(13) . . . . ?
C2 C1 N1 Ni1 -168.1(7) . . . . ?
C2 C3 C4 C5 2.8(16) . . . . ?
C3 C4 C5 C6 -178.4(9) . . . . ?
C3 C4 C5 N1 -0.7(14) . . . . ?
C4 C5 C6 N2 -152.9(8) . . . . ?
C4 C5 N1 C1 -3.5(12) . . . . ?
C4 C5 N1 Ni1 170.1(7) . . . . ?
C5 C6 N2 C7 -156.6(7) . . . . ?
C5 C6 N2 C8 83.7(9) . . . . ?
C5 C6 N2 Ni1 -30.7(8) . . . . ?
C6 C5 N1 C1 174.4(7) . . . . ?
C6 C5 N1 Ni1 -12.0(9) . . . . ?
C8 C9 N3 C10 -78.4(8) . . . . ?
C8 C9 N3 C11 161.6(7) . . . . ?
C8 C9 N3 Ni1 46.8(7) . . . . ?
C9 C8 N2 C6 -81.4(8) . . . . ?
C9 C8 N2 C7 159.5(7) . . . . ?
C9 C8 N2 Ni1 33.8(7) . . . . ?
C11 C12 N4 C13 -160.8(8) . . . . ?
C11 C12 N4 C14 78.0(9) . . . . ?
C11 C12 N4 Ni1 -37.0(8) . . . . ?
C12 C11 N3 C9 -157.2(7) . . . . ?
C12 C11 N3 C10 82.6(8) . . . . ?
C12 C11 N3 Ni1 -43.1(7) . . . . ?
C14 C1 C2 C3 173.8(10) . . . . ?
C14 C1 N1 C5 -172.0(8) . . . . ?
C14 C1 N1 Ni1 14.4(10) . . . . ?
N1 C1 C2 C3 -3.4(15) . . . . ?
N1 C1 C14 N4 -28.2(11) . . . . ?
N1 C5 C6 N2 29.2(10) . . . . ?
N2 C8 C9 N3 -56.3(9) . . . . ?
N3 C11 C12 N4 56.4(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
