#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:04:52 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302604 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719297.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_7719297
loop_
_publ_author_name
'Niazi, Maryam'
'Maisuls, Iván'
'Strassert, Cristian A.'
'González-Herrero, Pablo'
'Klein, Axel'
_publ_section_title
;
 A tight binding pocket in photoluminescent NCN cyclometalated Pt(II),
 Pd(II), and Ni(II) complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14025
_journal_page_last               14039
_journal_paper_doi               10.1039/d5dt01385b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H23 Cl N2 Ni, C0.5 H Cl'
_chemical_formula_sum            'C30.5 H24 Cl2 N2 Ni'
_chemical_formula_weight         548.13
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-08-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.523(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.298(2)
_cell_length_b                   7.6309(5)
_cell_length_c                   22.2564(14)
_cell_measurement_reflns_used    13175
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.160
_cell_volume                     4911.5(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            158153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.803
_diffrn_reflns_theta_min         2.170
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8724.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0386
_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)+(0.0477P)²+6.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11558
_reflns_number_total             13175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01385b2.cif
_cod_data_source_block           mo_niazi_mn_c15_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7719297--7719299.cif.
;
_cod_original_cell_volume        4911.6(6)
_cod_original_formula_sum        'C30.50 H24 Cl2 N2 Ni'
_cod_database_code               7719297
_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   0.960
_shelx_estimated_absorpt_t_min   0.734
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C24(H24A,H24B), C31(H31A,H31B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.70355(2) 0.57812(2) 0.38378(2) 0.00971(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65176(2) 0.39810(3) 0.29062(2) 0.01505(5) Uani 1 1 d . . . . .
N1 N 0.69879(3) 0.49555(11) 0.46228(4) 0.01114(12) Uani 1 1 d . . . . .
N2 N 0.72377(3) 0.71506(11) 0.33193(4) 0.01115(12) Uani 1 1 d . . . . .
C1 C 0.76461(3) 0.58326(12) 0.45234(5) 0.01174(14) Uani 1 1 d . . . . .
C2 C 0.79464(3) 0.62631(13) 0.43080(5) 0.01241(14) Uani 1 1 d . . . . .
C3 C 0.84142(4) 0.58227(14) 0.47505(6) 0.01634(17) Uani 1 1 d . . . . .
H3 H 0.862562 0.608801 0.461183 0.020 Uiso 1 1 calc R U . . .
C4 C 0.85660(4) 0.49884(16) 0.53982(6) 0.01846(18) Uani 1 1 d . . . . .
H4 H 0.888471 0.471086 0.570333 0.022 Uiso 1 1 calc R U . . .
C5 C 0.82607(4) 0.45493(15) 0.56104(6) 0.01619(16) Uani 1 1 d . . . . .
H5 H 0.837057 0.398469 0.605403 0.019 Uiso 1 1 calc R U . . .
C6 C 0.77918(3) 0.49556(13) 0.51586(5) 0.01240(14) Uani 1 1 d . . . . .
C7 C 0.74020(3) 0.45288(12) 0.52267(5) 0.01189(14) Uani 1 1 d . . . . .
C8 C 0.74287(4) 0.38130(14) 0.58221(5) 0.01488(16) Uani 1 1 d . . . . .
H8 H 0.771778 0.347197 0.622725 0.018 Uiso 1 1 calc R U . . .
C9 C 0.70230(4) 0.36094(15) 0.58096(6) 0.01670(17) Uani 1 1 d . . . . .
H9 H 0.702980 0.310656 0.620563 0.020 Uiso 1 1 calc R U . . .
C10 C 0.66071(4) 0.41445(15) 0.52154(6) 0.01657(17) Uani 1 1 d . . . . .
H10 H 0.632945 0.405395 0.521137 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65959(3) 0.48150(13) 0.46240(5) 0.01307(15) Uani 1 1 d . . . . .
C12 C 0.77063(3) 0.71025(12) 0.36115(5) 0.01146(14) Uani 1 1 d . . . . .
C13 C 0.79055(4) 0.78292(13) 0.32665(6) 0.01402(15) Uani 1 1 d . . . . .
H13 H 0.823000 0.776214 0.347257 0.017 Uiso 1 1 calc R U . . .
C14 C 0.76230(4) 0.86542(14) 0.26162(6) 0.01553(16) Uani 1 1 d . . . . .
H14 H 0.774891 0.911418 0.235916 0.019 Uiso 1 1 calc R U . . .
C15 C 0.71528(4) 0.87983(14) 0.23461(6) 0.01478(15) Uani 1 1 d . . . . .
H15 H 0.695713 0.940042 0.191018 0.018 Uiso 1 1 calc R U . . .
C16 C 0.69671(3) 0.80619(13) 0.27127(5) 0.01223(14) Uani 1 1 d . . . . .
C17 C 0.61586(4) 0.54620(17) 0.39690(6) 0.01848(18) Uani 1 1 d . . . . .
H17A H 0.613544 0.491572 0.354747 0.022 Uiso 1 1 calc R U . . .
H17B H 0.618835 0.674205 0.393250 0.022 Uiso 1 1 calc R U . . .
C18 C 0.57112(4) 0.51238(14) 0.39283(5) 0.01469(15) Uani 1 1 d . . . . .
C19 C 0.55479(4) 0.62837(17) 0.42277(7) 0.0207(2) Uani 1 1 d . . . . .
H19 H 0.573496 0.724519 0.450291 0.025 Uiso 1 1 calc R U . . .
C20 C 0.51145(4) 0.60528(19) 0.41291(8) 0.0240(2) Uani 1 1 d . . . . .
H20 H 0.500710 0.685939 0.433375 0.029 Uiso 1 1 calc R U . . .
C21 C 0.48389(4) 0.46465(19) 0.37323(7) 0.0240(2) Uani 1 1 d . . . . .
H21 H 0.453979 0.450245 0.365374 0.029 Uiso 1 1 calc R U . . .
C22 C 0.50042(5) 0.34576(19) 0.34525(8) 0.0274(2) Uani 1 1 d . . . . .
H22 H 0.482150 0.247195 0.319340 0.033 Uiso 1 1 calc R U . . .
C23 C 0.54361(5) 0.36948(17) 0.35479(7) 0.0227(2) Uani 1 1 d . . . . .
H23 H 0.554483 0.287074 0.335086 0.027 Uiso 1 1 calc R U . . .
C24 C 0.64706(4) 0.83591(16) 0.24802(6) 0.01629(17) Uani 1 1 d . . . . .
H24A H 0.645868 0.934166 0.276040 0.020 Uiso 1 1 calc R U . . .
H24B H 0.635607 0.729835 0.259371 0.020 Uiso 1 1 calc R U . . .
C25 C 0.61503(3) 0.87656(14) 0.16989(5) 0.01369(15) Uani 1 1 d . . . . .
C26 C 0.59724(4) 1.04465(15) 0.14708(6) 0.01676(17) Uani 1 1 d . . . . .
H26 H 0.605382 1.135361 0.181078 0.020 Uiso 1 1 calc R U . . .
C27 C 0.56758(4) 1.08051(17) 0.07474(6) 0.0215(2) Uani 1 1 d . . . . .
H27 H 0.555626 1.195501 0.059730 0.026 Uiso 1 1 calc R U . . .
C28 C 0.55541(4) 0.9495(2) 0.02451(6) 0.0220(2) Uani 1 1 d . . . . .
H28 H 0.535304 0.974602 -0.024781 0.026 Uiso 1 1 calc R U . . .
C29 C 0.57277(4) 0.78118(19) 0.04665(6) 0.0218(2) Uani 1 1 d . . . . .
H29 H 0.564311 0.690711 0.012458 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60264(4) 0.74489(16) 0.11908(7) 0.01889(18) Uani 1 1 d . . . . .
H30 H 0.614617 0.629866 0.133925 0.023 Uiso 1 1 calc R U . . .
Cl2 Cl 0.54844(2) 0.91966(6) 0.27093(3) 0.04146(10) Uani 1 1 d . . . . .
C31 C 0.500000 0.7924(3) 0.250000 0.0331(4) Uani 1 2 d S T P . .
H31A H 0.508070 0.715977 0.291060 0.040 Uiso 0.5 1 calc R U P . .
H31B H 0.491931 0.715974 0.208941 0.040 Uiso 0.5 1 calc R U P . .
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'
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
N1 Ni1 Cl1 102.55(3) . . ?
N2 Ni1 Cl1 97.71(3) . . ?
N2 Ni1 N1 159.74(4) . . ?
C1 Ni1 Cl1 138.49(3) . . ?
C1 Ni1 N1 82.39(4) . . ?
C1 Ni1 N2 82.43(4) . . ?
C7 N1 Ni1 114.51(6) . . ?
C11 N1 Ni1 126.30(7) . . ?
C11 N1 C7 119.17(8) . . ?
C12 N2 Ni1 113.94(6) . . ?
C16 N2 Ni1 126.81(7) . . ?
C16 N2 C12 119.22(8) . . ?
C2 C1 Ni1 116.77(7) . . ?
C2 C1 C6 122.44(9) . . ?
C6 C1 Ni1 117.81(7) . . ?
C1 C2 C3 118.86(9) . . ?
C1 C2 C12 111.82(8) . . ?
C3 C2 C12 129.29(9) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.10(10) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.72(10) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.93(10) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 118.89(9) . . ?
C1 C6 C7 111.34(8) . . ?
C5 C6 C7 129.71(9) . . ?
N1 C7 C6 111.65(8) . . ?
N1 C7 C8 122.06(9) . . ?
C8 C7 C6 126.28(9) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.32(10) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.55(9) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.06(10) . . ?
C11 C10 H10 120.0 . . ?
N1 C11 C10 120.62(9) . . ?
N1 C11 C17 116.54(8) . . ?
C10 C11 C17 122.82(9) . . ?
N2 C12 C2 111.36(8) . . ?
N2 C12 C13 121.76(9) . . ?
C13 C12 C2 126.86(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.89(9) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.99(9) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.23(10) . . ?
C16 C15 H15 119.9 . . ?
N2 C16 C15 120.55(9) . . ?
N2 C16 C24 117.61(8) . . ?
C15 C16 C24 121.69(9) . . ?
C11 C17 H17A 108.1 . . ?
C11 C17 H17B 108.1 . . ?
C11 C17 C18 116.96(9) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C19 C18 C17 121.29(10) . . ?
C23 C18 C17 120.33(10) . . ?
C23 C18 C19 118.25(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.91(11) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.15(12) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.33(11) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.46(12) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.85(11) . . ?
C22 C23 H23 119.6 . . ?
C16 C24 H24A 108.6 . . ?
C16 C24 H24B 108.6 . . ?
C16 C24 C25 114.53(8) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C26 C25 C24 120.95(10) . . ?
C26 C25 C30 118.94(10) . . ?
C30 C25 C24 120.10(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.42(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.43(11) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.65(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.08(11) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.46(11) . . ?
C29 C30 H30 119.8 . . ?
Cl2 C31 Cl2 112.92(12) . 2_655 ?
Cl2 C31 H31A 109.0 2_655 . ?
Cl2 C31 H31A 109.0 . . ?
Cl2 C31 H31B 109.0 . . ?
Cl2 C31 H31B 109.0 2_655 . ?
H31A C31 H31B 107.8 . . ?
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 Cl1 2.3197(3) . ?
Ni1 N1 1.9448(8) . ?
Ni1 N2 1.9405(8) . ?
Ni1 C1 1.8110(10) . ?
N1 C7 1.3702(13) . ?
N1 C11 1.3501(13) . ?
N2 C12 1.3725(12) . ?
N2 C16 1.3491(13) . ?
C1 C2 1.3892(14) . ?
C1 C6 1.3916(14) . ?
C2 C3 1.3994(14) . ?
C2 C12 1.4556(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.3956(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.4012(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3983(14) . ?
C6 C7 1.4607(14) . ?
C7 C8 1.3900(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3854(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3865(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.3934(14) . ?
C11 C17 1.5058(15) . ?
C12 C13 1.3886(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3863(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3950(14) . ?
C16 C24 1.5073(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5100(15) . ?
C18 C19 1.3938(15) . ?
C18 C23 1.3917(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3921(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3884(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5077(14) . ?
C25 C26 1.3937(15) . ?
C25 C30 1.3971(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3930(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3863(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.3960(18) . ?
C30 H30 0.9500 . ?
Cl2 C31 1.7571(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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 N1 C7 C6 5.35(10) . . . . ?
Ni1 N1 C7 C8 -175.86(8) . . . . ?
Ni1 N1 C11 C10 177.78(8) . . . . ?
Ni1 N1 C11 C17 -3.88(13) . . . . ?
Ni1 N2 C12 C2 -9.43(10) . . . . ?
Ni1 N2 C12 C13 172.14(8) . . . . ?
Ni1 N2 C16 C15 -171.44(8) . . . . ?
Ni1 N2 C16 C24 12.88(13) . . . . ?
Ni1 C1 C2 C3 -161.01(8) . . . . ?
Ni1 C1 C2 C12 17.36(11) . . . . ?
Ni1 C1 C6 C5 162.30(8) . . . . ?
Ni1 C1 C6 C7 -15.13(11) . . . . ?
Cl1 Ni1 C1 C2 75.10(9) . . . . ?
Cl1 Ni1 C1 C6 -85.89(9) . . . . ?
N1 Ni1 C1 C2 175.46(8) . . . . ?
N1 Ni1 C1 C6 14.47(8) . . . . ?
N1 C7 C8 C9 -3.13(15) . . . . ?
N1 C11 C17 C18 173.20(10) . . . . ?
N2 Ni1 C1 C2 -18.00(8) . . . . ?
N2 Ni1 C1 C6 -178.99(8) . . . . ?
N2 C12 C13 C14 1.29(15) . . . . ?
N2 C16 C24 C25 -158.58(9) . . . . ?
C1 C2 C3 C4 -0.90(16) . . . . ?
C1 C2 C12 N2 -4.17(12) . . . . ?
C1 C2 C12 C13 174.15(10) . . . . ?
C1 C6 C7 N1 5.44(12) . . . . ?
C1 C6 C7 C8 -173.28(10) . . . . ?
C2 C1 C6 C5 2.46(15) . . . . ?
C2 C1 C6 C7 -174.97(9) . . . . ?
C2 C3 C4 C5 1.29(18) . . . . ?
C2 C12 C13 C14 -176.87(10) . . . . ?
C3 C2 C12 N2 173.99(10) . . . . ?
C3 C2 C12 C13 -7.69(17) . . . . ?
C3 C4 C5 C6 0.19(18) . . . . ?
C4 C5 C6 C1 -2.02(16) . . . . ?
C4 C5 C6 C7 174.86(10) . . . . ?
C5 C6 C7 N1 -171.62(10) . . . . ?
C5 C6 C7 C8 9.65(17) . . . . ?
C6 C1 C2 C3 -0.97(15) . . . . ?
C6 C1 C2 C12 177.40(9) . . . . ?
C6 C7 C8 C9 175.47(10) . . . . ?
C7 N1 C11 C10 -3.87(15) . . . . ?
C7 N1 C11 C17 174.47(9) . . . . ?
C7 C8 C9 C10 -1.02(16) . . . . ?
C8 C9 C10 C11 2.63(17) . . . . ?
C9 C10 C11 N1 -0.17(16) . . . . ?
C9 C10 C11 C17 -178.41(11) . . . . ?
C10 C11 C17 C18 -8.49(17) . . . . ?
C11 N1 C7 C6 -173.18(9) . . . . ?
C11 N1 C7 C8 5.60(14) . . . . ?
C11 C17 C18 C19 86.77(14) . . . . ?
C11 C17 C18 C23 -97.44(14) . . . . ?
C12 N2 C16 C15 6.49(14) . . . . ?
C12 N2 C16 C24 -169.19(9) . . . . ?
C12 C2 C3 C4 -178.95(11) . . . . ?
C12 C13 C14 C15 2.91(16) . . . . ?
C13 C14 C15 C16 -2.45(16) . . . . ?
C14 C15 C16 N2 -2.33(16) . . . . ?
C14 C15 C16 C24 173.17(10) . . . . ?
C15 C16 C24 C25 25.79(15) . . . . ?
C16 N2 C12 C2 172.37(9) . . . . ?
C16 N2 C12 C13 -6.05(14) . . . . ?
C16 C24 C25 C26 -108.12(12) . . . . ?
C16 C24 C25 C30 72.04(13) . . . . ?
C17 C18 C19 C20 173.76(12) . . . . ?
C17 C18 C23 C22 -174.17(12) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C23 C22 1.75(19) . . . . ?
C19 C20 C21 C22 1.6(2) . . . . ?
C20 C21 C22 C23 -2.0(2) . . . . ?
C21 C22 C23 C18 0.3(2) . . . . ?
C23 C18 C19 C20 -2.12(19) . . . . ?
C24 C25 C26 C27 -179.85(10) . . . . ?
C24 C25 C30 C29 179.61(10) . . . . ?
C25 C26 C27 C28 -0.03(18) . . . . ?
C26 C25 C30 C29 -0.23(16) . . . . ?
C26 C27 C28 C29 0.32(19) . . . . ?
C27 C28 C29 C30 -0.56(18) . . . . ?
C28 C29 C30 C25 0.52(17) . . . . ?
C30 C25 C26 C27 -0.02(16) . . . . ?
