# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_pcu-1-Ni
_database_code_depnum_ccdc_archive 'CCDC 2429367'
loop_
_audit_author_name
_audit_author_address
'Lilia Croitor'
;University of Limerick
Ireland
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H29 N9 Ni O6'
_chemical_formula_weight         682.34

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'

_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                   13.6323(7)
_cell_length_b                   16.4865(8)
_cell_length_c                   14.5470(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.815(2)
_cell_angle_gamma                90
_cell_volume                     3200.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75749
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5650
_reflns_number_gt                4778
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0434P)²+3.0233P] 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         5650
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_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 0.69518(2) 0.50054(2) 0.77365(2) 0.01099(9) Uani 1 1 d . . . . .
O1 O 0.67213(10) 0.58804(8) 0.86618(9) 0.0185(3) Uani 1 1 d . . . . .
O2 O 0.57692(9) 0.56108(7) 0.97129(9) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.71965(10) 0.41441(8) 0.67794(9) 0.0189(3) Uani 1 1 d . . . . .
O4 O 0.80557(10) 0.44234(8) 0.56616(9) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.69263(12) 0.90448(9) 1.17861(11) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.74451(12) 0.90539(9) 1.10790(11) 0.0177(3) Uani 1 1 d . . . . .
H2 H 0.7840 0.9451 1.0974 0.021 Uiso 1 1 calc R U . . .
N3 N 0.69595(12) 0.09336(9) 0.36964(11) 0.0168(3) Uani 1 1 d . . . . .
N4 N 0.64473(12) 0.09311(9) 0.44097(11) 0.0170(3) Uani 1 1 d . . . . .
H4 H 0.6069 0.0529 0.4532 0.020 Uiso 1 1 calc R U . . .
N5 N 0.54259(12) 0.48686(9) 0.72115(11) 0.0174(3) Uani 1 1 d . . . . .
N6 N 0.37863(12) 0.49325(10) 0.70940(11) 0.0205(4) Uani 1 1 d . . . . .
N7 N 0.01117(12) 0.52735(11) 0.82359(12) 0.0227(4) Uani 1 1 d . . . . .
N8 N -0.15099(11) 0.51955(10) 0.82082(11) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.63443(13) 0.60550(11) 0.93616(12) 0.0148(4) Uani 1 1 d . . . . .
C2 C 0.66340(14) 0.68739(11) 0.97911(13) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.62943(14) 0.71233(11) 1.05733(13) 0.0177(4) Uani 1 1 d . . . . .
H3 H 0.5858 0.6791 1.0842 0.021 Uiso 1 1 calc R U . . .
C4 C 0.66111(14) 0.78855(11) 1.09651(13) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.72688(14) 0.83648(11) 1.05586(13) 0.0177(4) Uani 1 1 d . . . . .
C6 C 0.76163(15) 0.81168(12) 0.97607(14) 0.0226(4) Uani 1 1 d . . . . .
H6 H 0.8058 0.8444 0.9491 0.027 Uiso 1 1 calc R U . . .
C7 C 0.72855(15) 0.73771(12) 0.93890(14) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.7499 0.7193 0.8843 0.025 Uiso 1 1 calc R U . . .
C8 C 0.64360(14) 0.83503(11) 1.17320(13) 0.0188(4) Uani 1 1 d . . . . .
H8 H 0.6023 0.8186 1.2151 0.023 Uiso 1 1 calc R U . . .
C9 C 0.75096(14) 0.39710(11) 0.60461(13) 0.0162(4) Uani 1 1 d . . . . .
C10 C 0.71989(14) 0.31548(11) 0.56180(13) 0.0175(4) Uani 1 1 d . . . . .
C11 C 0.75302(15) 0.28925(11) 0.48385(13) 0.0202(4) Uani 1 1 d . . . . .
H11 H 0.7949 0.3226 0.4550 0.024 Uiso 1 1 calc R U . . .
C12 C 0.72331(14) 0.21160(11) 0.44773(13) 0.0187(4) Uani 1 1 d . . . . .
C13 C 0.66027(14) 0.16350(11) 0.49053(13) 0.0171(4) Uani 1 1 d . . . . .
C14 C 0.62516(15) 0.19016(12) 0.56952(14) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.5822 0.1575 0.5979 0.026 Uiso 1 1 calc R U . . .
C15 C 0.65589(15) 0.26569(12) 0.60392(13) 0.0208(4) Uani 1 1 d . . . . .
H15 H 0.6337 0.2853 0.6576 0.025 Uiso 1 1 calc R U . . .
C16 C 0.74235(15) 0.16377(12) 0.37270(14) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.7830 0.1801 0.3302 0.027 Uiso 1 1 calc R U . . .
C17 C 0.49553(16) 0.47137(15) 0.62955(14) 0.0305(5) Uani 1 1 d . . . . .
H17 H 0.5287 0.4594 0.5798 0.037 Uiso 1 1 calc R U . . .
C18 C 0.39522(16) 0.47568(16) 0.62124(15) 0.0335(5) Uani 1 1 d . . . . .
H18 H 0.3458 0.4681 0.5656 0.040 Uiso 1 1 calc R U . . .
C19 C 0.47023(14) 0.49958(11) 0.76674(14) 0.0183(4) Uani 1 1 d . . . . .
H19 H 0.4808 0.5117 0.8319 0.022 Uiso 1 1 calc R U . . .
C20 C 0.28455(15) 0.50137(12) 0.73753(14) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.19755(15) 0.51610(13) 0.67066(14) 0.0247(4) Uani 1 1 d . . . . .
H21 H 0.2001 0.5203 0.6061 0.030 Uiso 1 1 calc R U . . .
C22 C 0.10707(15) 0.52462(14) 0.69929(14) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.0472 0.5346 0.6543 0.032 Uiso 1 1 calc R U . . .
C23 C 0.10436(15) 0.51853(13) 0.79382(15) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.19117(16) 0.50376(13) 0.86044(15) 0.0264(5) Uani 1 1 d . . . . .
H24 H 0.1887 0.5000 0.9251 0.032 Uiso 1 1 calc R U . . .
C25 C 0.28162(15) 0.49453(13) 0.83168(14) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.3413 0.4835 0.8765 0.030 Uiso 1 1 calc R U . . .
C26 C -0.00560(15) 0.56945(13) 0.90084(14) 0.0253(4) Uani 1 1 d . . . . .
H26 H 0.0429 0.5966 0.9467 0.030 Uiso 1 1 calc R U . . .
C27 C -0.10501(14) 0.56418(12) 0.89810(13) 0.0220(4) Uani 1 1 d . . . . .
H27 H -0.1385 0.5877 0.9428 0.026 Uiso 1 1 calc R U . . .
C28 C -0.07884(15) 0.49872(12) 0.77780(14) 0.0208(4) Uani 1 1 d . . . . .
H28 H -0.0886 0.4675 0.7217 0.025 Uiso 1 1 calc R U . . .
O1W O 0.00279(14) 0.61383(15) 0.47921(16) 0.0597(6) Uani 1 1 d G . . . .
H1WA H 0.0166 0.6618 0.5036 0.089 Uiso 1 1 d G U . . .
H1WB H 0.0595 0.5961 0.4686 0.089 Uiso 1 1 d G U . . .
N9 N 0.03465(15) 0.27838(13) 0.79202(16) 0.0428(5) Uani 1 1 d . . . . .
O5 O -0.01814(18) 0.27706(17) 0.93133(18) 0.0834(8) Uani 1 1 d . . . . .
C29 C 0.0432(2) 0.2929(2) 0.8831(2) 0.0619(9) Uani 1 1 d . . . . .
H29 H 0.1034 0.3184 0.9142 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1143(2) 0.2956(2) 0.7431(2) 0.0595(8) Uani 1 1 d . . . . .
H31A H 0.1696 0.3225 0.7860 0.089 Uiso 1 1 calc R U . . .
H31B H 0.0892 0.3314 0.6896 0.089 Uiso 1 1 calc R U . . .
H31C H 0.1383 0.2449 0.7205 0.089 Uiso 1 1 calc R U . . .
C30 C -0.0594(4) 0.2477(5) 0.7330(5) 0.070(2) Uani 0.792(19) 1 d . . P A 1
H30A H -0.0950 0.2143 0.7714 0.105 Uiso 0.792(19) 1 calc R U P A 1
H30B H -0.0438 0.2148 0.6817 0.105 Uiso 0.792(19) 1 calc R U P A 1
H30C H -0.1018 0.2935 0.7068 0.105 Uiso 0.792(19) 1 calc R U P A 1
C30' C -0.024(3) 0.2123(19) 0.7675(18) 0.084(8) Uiso 0.208(19) 1 d . . P A 2
H30D H 0.0175 0.1668 0.7550 0.126 Uiso 0.208(19) 1 calc R U P A 2
H30E H -0.0745 0.2244 0.7109 0.126 Uiso 0.208(19) 1 calc R U P A 2
H30F H -0.0573 0.1981 0.8189 0.126 Uiso 0.208(19) 1 calc R U P A 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
Ni1 O1 2.0408(12) . ?
Ni1 O3 2.0630(12) . ?
Ni1 N5 2.0762(16) . ?
Ni1 N3 2.0836(15) 4_566 ?
Ni1 N1 2.0844(15) 4_575 ?
Ni1 N8 2.0923(16) 1_655 ?
O1 C1 1.264(2) . ?
O2 C1 1.255(2) . ?
O3 C9 1.260(2) . ?
O4 C9 1.262(2) . ?
N1 C8 1.320(2) . ?
N1 N2 1.362(2) . ?
N1 Ni1 2.0844(15) 4_576 ?
N2 C5 1.359(2) . ?
N2 H2 0.8800 . ?
N3 C16 1.318(2) . ?
N3 N4 1.364(2) . ?
N3 Ni1 2.0836(15) 4_565 ?
N4 C13 1.360(2) . ?
N4 H4 0.8800 . ?
N5 C19 1.313(2) . ?
N5 C17 1.379(3) . ?
N6 C19 1.356(3) . ?
N6 C18 1.378(3) . ?
N6 C20 1.430(2) . ?
N7 C28 1.356(3) . ?
N7 C26 1.379(3) . ?
N7 C23 1.431(3) . ?
N8 C28 1.315(3) . ?
N8 C27 1.382(2) . ?
N8 Ni1 2.0924(16) 1_455 ?
C1 C2 1.506(2) . ?
C2 C3 1.376(3) . ?
C2 C7 1.426(3) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C8 1.413(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.372(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.507(2) . ?
C10 C11 1.373(3) . ?
C10 C15 1.424(3) . ?
C11 C12 1.411(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(3) . ?
C12 C16 1.413(3) . ?
C13 C14 1.403(3) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.350(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.383(3) . ?
C20 C21 1.393(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.350(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O1W H1WA 0.8708 . ?
O1W H1WB 0.8690 . ?
N9 C29 1.327(4) . ?
N9 C30' 1.35(2) . ?
N9 C31 1.444(3) . ?
N9 C30 1.479(6) . ?
O5 C29 1.225(3) . ?
C29 H29 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?

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 O3 178.50(5) . . ?
O1 Ni1 N5 92.37(6) . . ?
O3 Ni1 N5 88.01(6) . . ?
O1 Ni1 N3 93.64(6) . 4_566 ?
O3 Ni1 N3 87.79(6) . 4_566 ?
N5 Ni1 N3 91.89(6) . 4_566 ?
O1 Ni1 N1 85.56(6) . 4_575 ?
O3 Ni1 N1 93.01(6) . 4_575 ?
N5 Ni1 N1 87.61(6) . 4_575 ?
N3 Ni1 N1 179.04(6) 4_566 4_575 ?
O1 Ni1 N8 87.55(6) . 1_655 ?
O3 Ni1 N8 91.99(6) . 1_655 ?
N5 Ni1 N8 176.72(6) . 1_655 ?
N3 Ni1 N8 91.39(6) 4_566 1_655 ?
N1 Ni1 N8 89.11(6) 4_575 1_655 ?
C1 O1 Ni1 146.63(12) . . ?
C9 O3 Ni1 148.95(12) . . ?
C8 N1 N2 107.42(14) . . ?
C8 N1 Ni1 129.10(13) . 4_576 ?
N2 N1 Ni1 123.48(11) . 4_576 ?
C5 N2 N1 110.57(15) . . ?
C5 N2 H2 124.7 . . ?
N1 N2 H2 124.7 . . ?
C16 N3 N4 107.09(15) . . ?
C16 N3 Ni1 127.83(13) . 4_565 ?
N4 N3 Ni1 125.06(11) . 4_565 ?
C13 N4 N3 110.62(15) . . ?
C13 N4 H4 124.7 . . ?
N3 N4 H4 124.7 . . ?
C19 N5 C17 105.58(16) . . ?
C19 N5 Ni1 126.62(13) . . ?
C17 N5 Ni1 127.47(13) . . ?
C19 N6 C18 106.42(16) . . ?
C19 N6 C20 125.69(17) . . ?
C18 N6 C20 127.86(17) . . ?
C28 N7 C26 106.93(16) . . ?
C28 N7 C23 125.89(17) . . ?
C26 N7 C23 127.10(17) . . ?
C28 N8 C27 105.51(16) . . ?
C28 N8 Ni1 127.01(13) . 1_455 ?
C27 N8 Ni1 127.14(13) . 1_455 ?
O2 C1 O1 125.85(17) . . ?
O2 C1 C2 119.12(16) . . ?
O1 C1 C2 115.02(16) . . ?
C3 C2 C7 120.58(17) . . ?
C3 C2 C1 120.45(17) . . ?
C7 C2 C1 118.94(16) . . ?
C2 C3 C4 118.24(17) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 119.82(17) . . ?
C3 C4 C8 135.62(18) . . ?
C5 C4 C8 104.56(16) . . ?
N2 C5 C6 130.84(18) . . ?
N2 C5 C4 106.82(16) . . ?
C6 C5 C4 122.33(17) . . ?
C7 C6 C5 116.49(18) . . ?
C7 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C6 C7 C2 122.52(17) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
N1 C8 C4 110.62(16) . . ?
N1 C8 H8 124.7 . . ?
C4 C8 H8 124.7 . . ?
O3 C9 O4 125.03(17) . . ?
O3 C9 C10 115.90(16) . . ?
O4 C9 C10 119.07(16) . . ?
C11 C10 C15 120.50(17) . . ?
C11 C10 C9 120.69(17) . . ?
C15 C10 C9 118.81(16) . . ?
C10 C11 C12 118.37(17) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 120.13(17) . . ?
C13 C12 C16 104.67(16) . . ?
C11 C12 C16 135.20(18) . . ?
N4 C13 C14 131.25(17) . . ?
N4 C13 C12 106.84(16) . . ?
C14 C13 C12 121.90(17) . . ?
C15 C14 C13 116.88(17) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C10 122.21(17) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
N3 C16 C12 110.77(17) . . ?
N3 C16 H16 124.6 . . ?
C12 C16 H16 124.6 . . ?
C18 C17 N5 109.82(18) . . ?
C18 C17 H17 125.1 . . ?
N5 C17 H17 125.1 . . ?
C17 C18 N6 106.50(18) . . ?
C17 C18 H18 126.7 . . ?
N6 C18 H18 126.7 . . ?
N5 C19 N6 111.67(17) . . ?
N5 C19 H19 124.2 . . ?
N6 C19 H19 124.2 . . ?
C25 C20 C21 120.86(19) . . ?
C25 C20 N6 119.02(18) . . ?
C21 C20 N6 120.12(18) . . ?
C22 C21 C20 119.36(19) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 119.74(19) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.85(19) . . ?
C22 C23 N7 119.88(18) . . ?
C24 C23 N7 119.27(18) . . ?
C23 C24 C25 119.41(19) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 119.78(19) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 N7 106.04(17) . . ?
C27 C26 H26 127.0 . . ?
N7 C26 H26 127.0 . . ?
C26 C27 N8 110.09(17) . . ?
C26 C27 H27 125.0 . . ?
N8 C27 H27 125.0 . . ?
N8 C28 N7 111.42(17) . . ?
N8 C28 H28 124.3 . . ?
N7 C28 H28 124.3 . . ?
H1WA O1W H1WB 104.5 . . ?
C29 N9 C30' 109.5(10) . . ?
C29 N9 C31 122.3(3) . . ?
C30' N9 C31 119.5(12) . . ?
C29 N9 C30 122.0(3) . . ?
C31 N9 C30 115.6(3) . . ?
O5 C29 N9 127.0(3) . . ?
O5 C29 H29 116.5 . . ?
N9 C29 H29 116.5 . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C30' H30D 109.5 . . ?
N9 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
N9 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?

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
C8 N1 N2 C5 1.1(2) . . . . ?
Ni1 N1 N2 C5 -178.54(12) 4_576 . . . ?
C16 N3 N4 C13 -1.0(2) . . . . ?
Ni1 N3 N4 C13 -179.56(12) 4_565 . . . ?
Ni1 O1 C1 O2 -9.5(3) . . . . ?
Ni1 O1 C1 C2 170.35(15) . . . . ?
O2 C1 C2 C3 1.7(3) . . . . ?
O1 C1 C2 C3 -178.13(17) . . . . ?
O2 C1 C2 C7 -179.87(17) . . . . ?
O1 C1 C2 C7 0.3(3) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 178.15(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C8 179.4(2) . . . . ?
N1 N2 C5 C6 178.5(2) . . . . ?
N1 N2 C5 C4 -0.8(2) . . . . ?
C3 C4 C5 N2 -179.73(17) . . . . ?
C8 C4 C5 N2 0.2(2) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C8 C4 C5 C6 -179.20(18) . . . . ?
N2 C5 C6 C7 -179.3(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C1 C2 C7 C6 -177.34(18) . . . . ?
N2 N1 C8 C4 -1.0(2) . . . . ?
Ni1 N1 C8 C4 178.63(13) 4_576 . . . ?
C3 C4 C8 N1 -179.6(2) . . . . ?
C5 C4 C8 N1 0.5(2) . . . . ?
Ni1 O3 C9 O4 15.1(4) . . . . ?
Ni1 O3 C9 C10 -165.31(17) . . . . ?
O3 C9 C10 C11 -177.50(18) . . . . ?
O4 C9 C10 C11 2.1(3) . . . . ?
O3 C9 C10 C15 2.2(3) . . . . ?
O4 C9 C10 C15 -178.19(18) . . . . ?
C15 C10 C11 C12 -0.9(3) . . . . ?
C9 C10 C11 C12 178.72(17) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 C16 -178.5(2) . . . . ?
N3 N4 C13 C14 -178.9(2) . . . . ?
N3 N4 C13 C12 1.0(2) . . . . ?
C11 C12 C13 N4 179.94(18) . . . . ?
C16 C12 C13 N4 -0.5(2) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C16 C12 C13 C14 179.40(19) . . . . ?
N4 C13 C14 C15 179.4(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C11 C10 C15 C14 0.4(3) . . . . ?
C9 C10 C15 C14 -179.32(18) . . . . ?
N4 N3 C16 C12 0.7(2) . . . . ?
Ni1 N3 C16 C12 179.15(13) 4_565 . . . ?
C13 C12 C16 N3 -0.1(2) . . . . ?
C11 C12 C16 N3 179.3(2) . . . . ?
C19 N5 C17 C18 0.5(3) . . . . ?
Ni1 N5 C17 C18 -173.11(16) . . . . ?
N5 C17 C18 N6 -0.7(3) . . . . ?
C19 N6 C18 C17 0.6(3) . . . . ?
C20 N6 C18 C17 -177.8(2) . . . . ?
C17 N5 C19 N6 -0.1(2) . . . . ?
Ni1 N5 C19 N6 173.61(12) . . . . ?
C18 N6 C19 N5 -0.4(2) . . . . ?
C20 N6 C19 N5 178.13(17) . . . . ?
C19 N6 C20 C25 -17.8(3) . . . . ?
C18 N6 C20 C25 160.4(2) . . . . ?
C19 N6 C20 C21 162.12(19) . . . . ?
C18 N6 C20 C21 -19.7(3) . . . . ?
C25 C20 C21 C22 0.5(3) . . . . ?
N6 C20 C21 C22 -179.36(19) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 N7 179.9(2) . . . . ?
C28 N7 C23 C22 38.6(3) . . . . ?
C26 N7 C23 C22 -138.0(2) . . . . ?
C28 N7 C23 C24 -141.3(2) . . . . ?
C26 N7 C23 C24 42.2(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
N7 C23 C24 C25 179.49(19) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
N6 C20 C25 C24 178.80(19) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C28 N7 C26 C27 0.1(2) . . . . ?
C23 N7 C26 C27 177.14(19) . . . . ?
N7 C26 C27 N8 0.1(2) . . . . ?
C28 N8 C27 C26 -0.2(2) . . . . ?
Ni1 N8 C27 C26 -173.84(14) 1_455 . . . ?
C27 N8 C28 N7 0.2(2) . . . . ?
Ni1 N8 C28 N7 173.88(13) 1_455 . . . ?
C26 N7 C28 N8 -0.2(2) . . . . ?
C23 N7 C28 N8 -177.32(18) . . . . ?
C30' N9 C29 O5 -29.1(19) . . . . ?
C31 N9 C29 O5 -176.4(3) . . . . ?
C30 N9 C29 O5 7.1(6) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.049



