#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:47:16 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063383.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_7063383
loop_
_publ_author_name
'Guchhait, Tapas'
'Giri, Monalisa'
'Mishra, Soumya'
'Roy, Satabdi'
_publ_section_title
;
 Steric influence and controlled dynamic process in a chiral square planar
 nickel(ii) complex supported by a dipyrromethane-based NNNN tetradentate
 ligand
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15240
_journal_page_last               15247
_journal_paper_doi               10.1039/D4NJ03166K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C25 H32 N6 Ni'
_chemical_formula_sum            'C25 H32 N6 Ni'
_chemical_formula_weight         475.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.007(2)
_cell_angle_beta                 93.048(2)
_cell_angle_gamma                114.480(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7367(6)
_cell_length_b                   9.9869(6)
_cell_length_c                   13.6433(10)
_cell_measurement_reflns_used    32856
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      56.578
_cell_measurement_theta_min      4.712
_cell_volume                     1122.80(13)
_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)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32856
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.356
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.1053 after correction.
The Ratio of minimum to maximum transmission is 0.8161.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             504
_exptl_crystal_recrystallization_method
'Slow evaporation from dichloromethane and hexane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)²+2.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4690
_reflns_number_total             5538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03166k2.cif
_cod_data_source_block           tg2
_cod_depositor_comments
'Adding full bibliography for 7063382--7063383.cif.'
_cod_database_code               7063383
_shelx_shelxl_version_number     2019/3
_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_max   0.949
_shelx_estimated_absorpt_t_min   0.916
_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.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C6(H6A,H6B), C14(H14A,H14B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C3(H3), C8(H8), C18(H18), C17(H17), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C),
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C)
;
_olex2_date_sample_completion    2024-04-24
_olex2_date_sample_data_collection 2024-04-24
_olex2_date_sample_submission    2024-04-24
_olex2_submission_original_sample_id 'Ni complex 2'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.39803(4) 0.61937(4) 0.24741(3) 0.01283(14) Uani 1 1 d . . . . .
N6 N 0.5545(3) 0.6454(3) 0.1648(2) 0.0159(5) Uani 1 1 d . . . . .
N1 N 0.4921(3) 0.8454(3) 0.3191(2) 0.0150(5) Uani 1 1 d . . . . .
N3 N 0.2060(3) 0.5909(3) 0.2805(2) 0.0149(5) Uani 1 1 d . . . . .
N2 N 0.4151(3) 0.9349(3) 0.3364(2) 0.0155(5) Uani 1 1 d . . . . .
N5 N 0.6387(3) 0.5635(3) 0.1478(2) 0.0161(5) Uani 1 1 d . . . . .
N4 N 0.3512(3) 0.4090(3) 0.2233(2) 0.0146(5) Uani 1 1 d . . . . .
C20 C 0.6168(4) 0.4506(4) 0.1999(3) 0.0178(6) Uani 1 1 d . . . . .
H20A H 0.667847 0.509136 0.275323 0.021 Uiso 1 1 calc R U . . .
H20B H 0.666971 0.384255 0.167977 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6389(4) 0.9447(4) 0.3728(2) 0.0158(6) Uani 1 1 d . . . . .
C19 C 0.4510(4) 0.3469(4) 0.1913(2) 0.0159(6) Uani 1 1 d . . . . .
C7 C 0.1626(4) 0.7096(4) 0.3055(2) 0.0158(6) Uani 1 1 d . . . . .
C6 C 0.2518(4) 0.8593(4) 0.2875(3) 0.0175(6) Uani 1 1 d . . . . .
H6A H 0.240864 0.836294 0.210752 0.021 Uiso 1 1 calc R U . . .
H6B H 0.208109 0.933193 0.316494 0.021 Uiso 1 1 calc R U . . .
C10 C 0.0870(4) 0.4613(4) 0.2900(3) 0.0158(6) Uani 1 1 d . . . . .
C24 C 0.5960(4) 0.7370(4) 0.1061(2) 0.0150(6) Uani 1 1 d . . . . .
C16 C 0.2145(4) 0.2848(4) 0.2211(2) 0.0153(6) Uani 1 1 d . . . . .
C23 C 0.7081(4) 0.7145(4) 0.0537(3) 0.0184(6) Uani 1 1 d . . . . .
H23 H 0.757185 0.765234 0.007946 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6528(4) 1.0962(4) 0.4231(3) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.743620 1.187818 0.465569 0.023 Uiso 1 1 calc R U . . .
C8 C 0.0204(4) 0.6600(4) 0.3326(3) 0.0191(6) Uani 1 1 d . . . . .
H8 H -0.034064 0.720444 0.353739 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3801(4) 0.1858(4) 0.1670(3) 0.0180(6) Uani 1 1 d . . . . .
H18 H 0.423884 0.115590 0.142765 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2290(4) 0.1461(4) 0.1854(3) 0.0182(6) Uani 1 1 d . . . . .
H17 H 0.151534 0.043198 0.175193 0.022 Uiso 1 1 calc R U . . .
C11 C 0.0826(4) 0.3022(4) 0.2686(3) 0.0162(6) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.8918(4) 0.3752(3) 0.0213(7) Uani 1 1 d . . . . .
H1A H 0.717165 0.785909 0.378488 0.032 Uiso 1 1 calc R U . . .
H1B H 0.844373 0.965632 0.437317 0.032 Uiso 1 1 calc R U . . .
H1C H 0.803630 0.889248 0.311300 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0893(4) 0.2749(4) 0.3751(3) 0.0201(7) Uani 1 1 d . . . . .
H14A H -0.006260 0.266637 0.400412 0.024 Uiso 1 1 calc R U . . .
H14B H 0.092250 0.173168 0.362435 0.024 Uiso 1 1 calc R U . . .
C25 C 0.5265(4) 0.8435(4) 0.1011(3) 0.0205(7) Uani 1 1 d . . . . .
H25A H 0.418264 0.795293 0.106848 0.031 Uiso 1 1 calc R U . . .
H25B H 0.532357 0.859680 0.033849 0.031 Uiso 1 1 calc R U . . .
H25C H 0.583297 0.945519 0.159314 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8418(4) 0.5344(4) 0.0499(3) 0.0244(7) Uani 1 1 d . . . . .
H21A H 0.919804 0.565808 0.111844 0.037 Uiso 1 1 calc R U . . .
H21B H 0.892587 0.573408 -0.002627 0.037 Uiso 1 1 calc R U . . .
H21C H 0.783803 0.418975 0.019556 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4555(4) 1.2106(4) 0.4308(3) 0.0215(7) Uani 1 1 d . . . . .
H5A H 0.464920 1.259257 0.377519 0.032 Uiso 1 1 calc R U . . .
H5B H 0.519034 1.291564 0.498923 0.032 Uiso 1 1 calc R U . . .
H5C H 0.347351 1.162669 0.436811 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5090(4) 1.0863(4) 0.3989(2) 0.0171(6) Uani 1 1 d . . . . .
C22 C 0.7339(4) 0.6032(4) 0.0818(3) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.2271(4) 0.4047(4) 0.4604(3) 0.0222(7) Uani 1 1 d . . . . .
H15A H 0.322036 0.420075 0.433906 0.033 Uiso 1 1 calc R U . . .
H15B H 0.230692 0.374680 0.522094 0.033 Uiso 1 1 calc R U . . .
H15C H 0.217822 0.503133 0.480428 0.033 Uiso 1 1 calc R U . . .
C9 C -0.0282(4) 0.5012(4) 0.3226(3) 0.0215(7) Uani 1 1 d . . . . .
H9 H -0.122189 0.434135 0.335811 0.026 Uiso 1 1 calc R U . . .
C12 C -0.0728(4) 0.1711(4) 0.1951(3) 0.0219(7) Uani 1 1 d . . . . .
H12A H -0.078004 0.066981 0.186967 0.026 Uiso 1 1 calc R U . . .
H12B H -0.157881 0.178805 0.229167 0.026 Uiso 1 1 calc R U . . .
C13 C -0.0981(4) 0.1784(5) 0.0858(3) 0.0277(8) Uani 1 1 d . . . . .
H13A H -0.200552 0.095302 0.045272 0.042 Uiso 1 1 calc R U . . .
H13B H -0.019067 0.162644 0.049107 0.042 Uiso 1 1 calc R U . . .
H13C H -0.091057 0.281832 0.092850 0.042 Uiso 1 1 calc R U . . .
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'
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
N6 Ni1 N1 89.39(11) . . ?
N3 Ni1 N6 157.83(12) . . ?
N3 Ni1 N1 93.31(11) . . ?
N4 Ni1 N6 93.22(11) . . ?
N4 Ni1 N1 158.52(12) . . ?
N4 Ni1 N3 92.25(11) . . ?
N5 N6 Ni1 125.7(2) . . ?
C24 N6 Ni1 128.3(2) . . ?
C24 N6 N5 105.8(3) . . ?
N2 N1 Ni1 125.2(2) . . ?
C2 N1 Ni1 128.7(2) . . ?
C2 N1 N2 105.7(2) . . ?
C7 N3 Ni1 122.6(2) . . ?
C7 N3 C10 106.7(3) . . ?
C10 N3 Ni1 130.6(2) . . ?
N1 N2 C6 118.5(3) . . ?
C4 N2 N1 111.5(3) . . ?
C4 N2 C6 130.0(3) . . ?
N6 N5 C20 118.8(3) . . ?
C22 N5 N6 111.5(3) . . ?
C22 N5 C20 129.7(3) . . ?
C19 N4 Ni1 122.7(2) . . ?
C19 N4 C16 107.0(3) . . ?
C16 N4 Ni1 129.9(2) . . ?
N5 C20 H20A 109.1 . . ?
N5 C20 H20B 109.1 . . ?
N5 C20 C19 112.4(3) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
N1 C2 C3 109.6(3) . . ?
N1 C2 C1 122.6(3) . . ?
C3 C2 C1 127.8(3) . . ?
N4 C19 C20 121.4(3) . . ?
N4 C19 C18 110.4(3) . . ?
C18 C19 C20 127.6(3) . . ?
N3 C7 C6 121.5(3) . . ?
N3 C7 C8 110.7(3) . . ?
C8 C7 C6 127.2(3) . . ?
N2 C6 C7 112.4(3) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C10 C11 125.6(3) . . ?
N3 C10 C9 109.1(3) . . ?
C9 C10 C11 125.3(3) . . ?
N6 C24 C23 109.9(3) . . ?
N6 C24 C25 122.6(3) . . ?
C23 C24 C25 127.4(3) . . ?
N4 C16 C17 108.8(3) . . ?
N4 C16 C11 125.0(3) . . ?
C17 C16 C11 125.3(3) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 C24 106.4(3) . . ?
C22 C23 H23 126.8 . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.5(3) . . ?
C4 C3 H3 126.8 . . ?
C7 C8 H8 126.9 . . ?
C7 C8 C9 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
C19 C18 H18 126.9 . . ?
C19 C18 C17 106.2(3) . . ?
C17 C18 H18 126.9 . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
C10 C11 C16 114.2(3) . . ?
C10 C11 C14 108.2(3) . . ?
C10 C11 C12 109.6(3) . . ?
C16 C11 C14 108.1(3) . . ?
C16 C11 C12 109.4(3) . . ?
C12 C11 C14 107.1(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C14 H14A 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C11 113.7(3) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N2 C4 C3 106.8(3) . . ?
N2 C4 C5 123.1(3) . . ?
C3 C4 C5 130.2(3) . . ?
N5 C22 C23 106.4(3) . . ?
N5 C22 C21 123.6(3) . . ?
C23 C22 C21 130.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 C8 107.3(3) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.3(3) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 N6 1.921(3) . ?
Ni1 N1 1.928(3) . ?
Ni1 N3 1.874(3) . ?
Ni1 N4 1.869(3) . ?
N6 N5 1.362(4) . ?
N6 C24 1.350(4) . ?
N1 N2 1.363(4) . ?
N1 C2 1.352(4) . ?
N3 C7 1.372(4) . ?
N3 C10 1.383(4) . ?
N2 C6 1.457(4) . ?
N2 C4 1.351(4) . ?
N5 C20 1.461(4) . ?
N5 C22 1.354(4) . ?
N4 C19 1.377(4) . ?
N4 C16 1.384(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.487(4) . ?
C2 C3 1.398(4) . ?
C2 C1 1.495(4) . ?
C19 C18 1.378(4) . ?
C7 C6 1.491(4) . ?
C7 C8 1.377(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 C11 1.506(4) . ?
C10 C9 1.389(5) . ?
C24 C23 1.392(4) . ?
C24 C25 1.494(4) . ?
C16 C17 1.389(4) . ?
C16 C11 1.518(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.415(5) . ?
C17 H17 0.9500 . ?
C11 C14 1.561(5) . ?
C11 C12 1.547(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.515(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.492(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N6 N5 C20 -3.3(4) . . . . ?
Ni1 N6 N5 C22 176.8(2) . . . . ?
Ni1 N6 C24 C23 -176.5(2) . . . . ?
Ni1 N6 C24 C25 3.2(5) . . . . ?
Ni1 N1 N2 C6 -7.3(4) . . . . ?
Ni1 N1 N2 C4 172.9(2) . . . . ?
Ni1 N1 C2 C3 -172.8(2) . . . . ?
Ni1 N1 C2 C1 6.7(5) . . . . ?
Ni1 N3 C7 C6 12.3(4) . . . . ?
Ni1 N3 C7 C8 -176.4(2) . . . . ?
Ni1 N3 C10 C11 -3.8(5) . . . . ?
Ni1 N3 C10 C9 176.2(2) . . . . ?
Ni1 N4 C19 C20 15.9(4) . . . . ?
Ni1 N4 C19 C18 -172.5(2) . . . . ?
Ni1 N4 C16 C17 171.6(2) . . . . ?
Ni1 N4 C16 C11 -18.7(5) . . . . ?
N6 Ni1 N3 C7 -74.4(4) . . . . ?
N6 Ni1 N3 C10 108.8(4) . . . . ?
N6 Ni1 N4 C19 19.8(3) . . . . ?
N6 Ni1 N4 C16 -152.1(3) . . . . ?
N6 N5 C20 C19 46.2(4) . . . . ?
N6 N5 C22 C23 -0.8(4) . . . . ?
N6 N5 C22 C21 179.1(3) . . . . ?
N6 C24 C23 C22 0.5(4) . . . . ?
N1 Ni1 N3 C7 22.2(3) . . . . ?
N1 Ni1 N3 C10 -154.7(3) . . . . ?
N1 Ni1 N4 C19 -76.7(4) . . . . ?
N1 Ni1 N4 C16 111.3(4) . . . . ?
N1 N2 C6 C7 49.3(4) . . . . ?
N1 N2 C4 C3 0.2(4) . . . . ?
N1 N2 C4 C5 180.0(3) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
N3 Ni1 N4 C19 178.3(3) . . . . ?
N3 Ni1 N4 C16 6.4(3) . . . . ?
N3 C7 C6 N2 -53.6(4) . . . . ?
N3 C7 C8 C9 -0.8(4) . . . . ?
N3 C10 C11 C16 -7.2(5) . . . . ?
N3 C10 C11 C14 113.2(3) . . . . ?
N3 C10 C11 C12 -130.3(3) . . . . ?
N3 C10 C9 C8 0.6(4) . . . . ?
N2 N1 C2 C3 -0.2(3) . . . . ?
N2 N1 C2 C1 179.3(3) . . . . ?
N5 N6 C24 C23 -1.0(4) . . . . ?
N5 N6 C24 C25 178.7(3) . . . . ?
N5 C20 C19 N4 -54.5(4) . . . . ?
N5 C20 C19 C18 135.5(3) . . . . ?
N4 Ni1 N3 C7 -178.6(3) . . . . ?
N4 Ni1 N3 C10 4.6(3) . . . . ?
N4 C19 C18 C17 -0.3(4) . . . . ?
N4 C16 C17 C18 1.2(4) . . . . ?
N4 C16 C11 C10 18.1(4) . . . . ?
N4 C16 C11 C14 -102.4(3) . . . . ?
N4 C16 C11 C12 141.3(3) . . . . ?
C20 N5 C22 C23 179.2(3) . . . . ?
C20 N5 C22 C21 -0.9(5) . . . . ?
C20 C19 C18 C17 170.6(3) . . . . ?
C2 N1 N2 C6 179.8(3) . . . . ?
C2 N1 N2 C4 0.0(3) . . . . ?
C2 C3 C4 N2 -0.3(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C19 N4 C16 C17 -1.4(4) . . . . ?
C19 N4 C16 C11 168.4(3) . . . . ?
C19 C18 C17 C16 -0.5(4) . . . . ?
C7 N3 C10 C11 179.0(3) . . . . ?
C7 N3 C10 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C6 N2 C4 C3 -179.6(3) . . . . ?
C6 N2 C4 C5 0.2(5) . . . . ?
C6 C7 C8 C9 170.0(3) . . . . ?
C10 N3 C7 C6 -170.2(3) . . . . ?
C10 N3 C7 C8 1.1(4) . . . . ?
C10 C11 C14 C15 -55.5(4) . . . . ?
C10 C11 C12 C13 63.5(4) . . . . ?
C24 N6 N5 C20 -178.9(3) . . . . ?
C24 N6 N5 C22 1.1(3) . . . . ?
C24 C23 C22 N5 0.2(4) . . . . ?
C24 C23 C22 C21 -179.7(3) . . . . ?
C16 N4 C19 C20 -170.5(3) . . . . ?
C16 N4 C19 C18 1.0(4) . . . . ?
C16 C11 C14 C15 68.7(3) . . . . ?
C16 C11 C12 C13 -62.4(4) . . . . ?
C8 C7 C6 N2 136.5(3) . . . . ?
C17 C16 C11 C10 -173.8(3) . . . . ?
C17 C16 C11 C14 65.7(4) . . . . ?
C17 C16 C11 C12 -50.6(4) . . . . ?
C11 C10 C9 C8 -179.4(3) . . . . ?
C11 C16 C17 C18 -168.5(3) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C14 C11 C12 C13 -179.3(3) . . . . ?
C25 C24 C23 C22 -179.1(3) . . . . ?
C4 N2 C6 C7 -130.9(3) . . . . ?
C22 N5 C20 C19 -133.9(3) . . . . ?
C9 C10 C11 C16 172.8(3) . . . . ?
C9 C10 C11 C14 -66.7(4) . . . . ?
C9 C10 C11 C12 49.7(4) . . . . ?
C12 C11 C14 C15 -173.6(3) . . . . ?
