#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/21/7242151.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_7242151
loop_
_publ_author_name
'Braun, Jason D.'
'Lozada, Issiah B.'
'Shepit, Michael'
'van Lierop, Johan'
'Herbert, David E.'
_publ_section_title
;
 Pseudo-octahedral nickel(ii) complexes of strongly absorbing
 benzannulated pincer-type amido ligands: ligand-based redox and
 non-Aufbau electronic behaviour
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3547
_journal_page_last               3555
_journal_paper_doi               10.1039/D0RA10761A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C44 H26 Cl2 N6 Ni'
_chemical_formula_sum            'C44 H26 Cl2 N6 Ni'
_chemical_formula_weight         768.32
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-17
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.2979(9)
_cell_length_b                   20.2979(9)
_cell_length_c                   39.0458(18)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.52
_cell_volume                     16087.1(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            183624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.262
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8440.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+57.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5513
_reflns_number_total             7058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10761a2.cif
_cod_data_source_block           (ClL)2Ni
_cod_original_cell_volume        16087.1(16)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7242151
_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_max   0.914
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
 C42(H42), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.28805(18) 0.24256(18) 0.57395(9) 0.0447(9) Uani 1 1 d . . . . .
H1 H 0.273517 0.274657 0.557936 0.054 Uiso 1 1 calc R . . . .
C2 C 0.27643(19) 0.17498(18) 0.56618(10) 0.0486(10) Uani 1 1 d . . . . .
C3 C 0.2433(2) 0.1560(2) 0.53618(11) 0.0572(11) Uani 1 1 d . . . . .
H3 H 0.229541 0.188365 0.520103 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2307(2) 0.0906(2) 0.53020(14) 0.0703(14) Uani 1 1 d . . . . .
H4 H 0.208335 0.077233 0.510001 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2513(3) 0.0440(2) 0.55418(17) 0.0799(17) Uani 1 1 d . . . . .
H5 H 0.241893 -0.001224 0.550231 0.096 Uiso 1 1 calc R . . . .
C6 C 0.2847(3) 0.0615(2) 0.58318(16) 0.0747(15) Uani 1 1 d . . . . .
H6 H 0.298861 0.028468 0.598765 0.090 Uiso 1 1 calc R . . . .
C7 C 0.2981(2) 0.1280(2) 0.59008(12) 0.0567(11) Uani 1 1 d . . . . .
C8 C 0.3332(2) 0.1501(2) 0.62002(12) 0.0601(12) Uani 1 1 d . . . . .
C9 C 0.34083(19) 0.2184(2) 0.62510(10) 0.0504(10) Uani 1 1 d . . . . .
C10 C 0.3734(2) 0.2456(3) 0.65449(10) 0.0615(12) Uani 1 1 d . . . . .
C11 C 0.4050(2) 0.2012(3) 0.67632(13) 0.0863(18) Uani 1 1 d . . . . .
H11 H 0.431450 0.216725 0.694694 0.104 Uiso 1 1 calc R . . . .
C12 C 0.3974(3) 0.1344(4) 0.67089(16) 0.096(2) Uani 1 1 d . . . . .
C13 C 0.3621(3) 0.1075(3) 0.64473(16) 0.0828(18) Uani 1 1 d . . . . .
H13 H 0.356899 0.061136 0.643007 0.099 Uiso 1 1 calc R . . . .
C14 C 0.3601(2) 0.5026(3) 0.63926(15) 0.0755(15) Uani 1 1 d . . . . .
H14 H 0.345993 0.515547 0.617061 0.091 Uiso 1 1 calc R . . . .
C15 C 0.3752(3) 0.5518(3) 0.6639(2) 0.104(2) Uani 1 1 d . . . . .
H15 H 0.373092 0.597185 0.657926 0.124 Uiso 1 1 calc R . . . .
C16 C 0.3925(3) 0.5333(5) 0.6957(2) 0.131(4) Uani 1 1 d . . . . .
H16 H 0.401746 0.565918 0.712456 0.157 Uiso 1 1 calc R . . . .
C17 C 0.3970(2) 0.4678(5) 0.70420(16) 0.105(3) Uani 1 1 d . . . . .
C18 C 0.3836(2) 0.4198(3) 0.67833(12) 0.0742(16) Uani 1 1 d . . . . .
C19 C 0.3868(2) 0.3505(4) 0.68435(11) 0.0781(17) Uani 1 1 d . . . . .
C20 C 0.3988(3) 0.3311(4) 0.71827(12) 0.118(3) Uani 1 1 d . . . . .
H20 H 0.398781 0.285663 0.724112 0.141 Uiso 1 1 calc R . . . .
C21 C 0.4109(4) 0.3793(7) 0.74388(18) 0.162(6) Uani 1 1 d . . . . .
H21 H 0.420434 0.364997 0.766518 0.195 Uiso 1 1 calc R . . . .
C22 C 0.4096(4) 0.4424(7) 0.7376(2) 0.159(5) Uani 1 1 d . . . . .
H22 H 0.417200 0.472365 0.755839 0.191 Uiso 1 1 calc R . . . .
C23 C 0.21385(17) 0.34646(16) 0.66051(9) 0.0380(8) Uani 1 1 d . . . . .
H23 H 0.242851 0.328750 0.677239 0.046 Uiso 1 1 calc R . . . .
C24 C 0.14524(17) 0.34702(17) 0.66789(9) 0.0380(8) Uani 1 1 d . . . . .
C25 C 0.12020(19) 0.32022(19) 0.69839(9) 0.0468(9) Uani 1 1 d . . . . .
H25 H 0.149560 0.302927 0.715068 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0543(2) 0.3189(2) 0.70417(10) 0.0551(10) Uani 1 1 d . . . . .
H26 H 0.037418 0.300801 0.724832 0.066 Uiso 1 1 calc R . . . .
C27 C 0.0111(2) 0.3444(2) 0.67939(11) 0.0589(11) Uani 1 1 d . . . . .
H27 H -0.035035 0.342521 0.683231 0.071 Uiso 1 1 calc R . . . .
C28 C 0.03431(18) 0.3718(2) 0.65002(10) 0.0486(9) Uani 1 1 d . . . . .
H28 H 0.004151 0.389251 0.633786 0.058 Uiso 1 1 calc R . . . .
C29 C 0.10230(16) 0.37456(16) 0.64330(9) 0.0353(8) Uani 1 1 d . . . . .
C30 C 0.13014(16) 0.40260(16) 0.61269(8) 0.0346(7) Uani 1 1 d . . . . .
C31 C 0.19897(15) 0.39746(15) 0.60784(8) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.23159(16) 0.42187(16) 0.57733(9) 0.0347(7) Uani 1 1 d . . . . .
C33 C 0.19107(17) 0.45365(18) 0.55362(9) 0.0430(9) Uani 1 1 d . . . . .
H33 H 0.209620 0.471924 0.533404 0.052 Uiso 1 1 calc R . . . .
C34 C 0.12341(18) 0.45869(18) 0.55949(10) 0.0445(9) Uani 1 1 d . . . . .
C35 C 0.09218(17) 0.43411(17) 0.58739(9) 0.0402(8) Uani 1 1 d . . . . .
H35 H 0.045775 0.438079 0.589804 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4767(2) 0.3389(2) 0.59069(11) 0.0644(12) Uani 1 1 d . . . . .
H36 H 0.484424 0.317111 0.611857 0.077 Uiso 1 1 calc R . . . .
C37 C 0.5281(2) 0.3424(3) 0.56691(12) 0.0755(15) Uani 1 1 d . . . . .
H37 H 0.569410 0.322328 0.571602 0.091 Uiso 1 1 calc R . . . .
C38 C 0.5181(2) 0.3745(3) 0.53744(13) 0.0756(15) Uani 1 1 d . . . . .
H38 H 0.552926 0.377944 0.521300 0.091 Uiso 1 1 calc R . . . .
C39 C 0.45648(18) 0.4032(2) 0.53005(11) 0.0568(11) Uani 1 1 d . . . . .
C40 C 0.40612(17) 0.39632(19) 0.55496(9) 0.0441(9) Uani 1 1 d . . . . .
C41 C 0.34056(17) 0.42272(17) 0.54969(9) 0.0398(8) Uani 1 1 d . . . . .
C42 C 0.33208(19) 0.4572(2) 0.51949(11) 0.0556(11) Uani 1 1 d . . . . .
H42 H 0.290470 0.476778 0.514947 0.067 Uiso 1 1 calc R . . . .
C43 C 0.3826(2) 0.4644(3) 0.49538(12) 0.0694(13) Uani 1 1 d . . . . .
H43 H 0.373928 0.488658 0.475071 0.083 Uiso 1 1 calc R . . . .
C44 C 0.4433(2) 0.4380(3) 0.49986(12) 0.0703(14) Uani 1 1 d . . . . .
H44 H 0.476322 0.442988 0.482818 0.084 Uiso 1 1 calc R . . . .
Cl1 Cl 0.43569(9) 0.08225(11) 0.70007(6) 0.1528(10) Uani 1 1 d . . . . .
Cl2 Cl 0.07632(5) 0.49864(6) 0.52819(3) 0.0656(3) Uani 1 1 d . . . . .
N1 N 0.31704(14) 0.26292(15) 0.60136(7) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.37230(16) 0.3121(2) 0.65648(8) 0.0592(10) Uani 1 1 d . . . . .
N3 N 0.36517(15) 0.4396(2) 0.64643(9) 0.0593(10) Uani 1 1 d . . . . .
N4 N 0.23921(13) 0.36875(13) 0.63222(7) 0.0355(6) Uani 1 1 d . . . . .
N5 N 0.29726(13) 0.40909(14) 0.57584(7) 0.0367(6) Uani 1 1 d . . . . .
N6 N 0.41776(14) 0.36442(16) 0.58503(8) 0.0478(8) Uani 1 1 d . . . . .
Ni1 Ni 0.33570(2) 0.36010(2) 0.61600(2) 0.04108(15) 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'
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 C1 C2 124.1(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 121.2(4) . . ?
C7 C2 C1 117.4(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 119.1(5) . . ?
C6 C5 C4 121.9(5) . . ?
C5 C6 C7 120.4(5) . . ?
C2 C7 C8 118.8(4) . . ?
C6 C7 C2 117.7(5) . . ?
C6 C7 C8 123.5(4) . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C13 117.2(5) . . ?
C13 C8 C7 124.4(5) . . ?
C8 C9 C10 122.9(4) . . ?
N1 C9 C8 120.7(4) . . ?
N1 C9 C10 116.4(4) . . ?
C11 C10 C9 116.7(5) . . ?
N2 C10 C9 115.0(3) . . ?
N2 C10 C11 128.1(5) . . ?
C12 C11 C10 119.3(6) . . ?
C11 C12 Cl1 116.5(6) . . ?
C13 C12 C11 124.6(5) . . ?
C13 C12 Cl1 118.9(6) . . ?
C12 C13 C8 118.9(5) . . ?
N3 C14 C15 121.6(6) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 C17 120.8(6) . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 C22 125.7(8) . . ?
C22 C17 C18 115.7(9) . . ?
C19 C18 C17 123.1(6) . . ?
N3 C18 C17 119.9(6) . . ?
N3 C18 C19 117.0(4) . . ?
C20 C19 C18 116.1(6) . . ?
N2 C19 C18 114.9(4) . . ?
N2 C19 C20 128.8(7) . . ?
C19 C20 C21 120.1(8) . . ?
C22 C21 C20 122.7(8) . . ?
C21 C22 C17 122.1(9) . . ?
N4 C23 C24 123.9(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 C29 120.4(3) . . ?
C29 C24 C23 118.0(3) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C27 C26 121.1(4) . . ?
C27 C28 C29 120.9(4) . . ?
C24 C29 C30 118.6(3) . . ?
C28 C29 C24 117.6(3) . . ?
C28 C29 C30 123.8(3) . . ?
C31 C30 C29 118.0(3) . . ?
C35 C30 C29 123.2(3) . . ?
C35 C30 C31 118.7(3) . . ?
C30 C31 C32 122.4(3) . . ?
N4 C31 C30 121.5(3) . . ?
N4 C31 C32 116.1(3) . . ?
C33 C32 C31 115.7(3) . . ?
N5 C32 C31 114.7(3) . . ?
N5 C32 C33 129.6(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 Cl2 117.2(3) . . ?
C35 C34 C33 124.4(3) . . ?
C35 C34 Cl2 118.4(3) . . ?
C34 C35 C30 118.4(3) . . ?
N6 C36 C37 122.9(4) . . ?
C38 C37 C36 118.8(4) . . ?
C37 C38 C39 120.8(4) . . ?
C38 C39 C40 117.3(4) . . ?
C44 C39 C38 123.4(4) . . ?
C44 C39 C40 119.3(4) . . ?
C39 C40 C41 121.9(3) . . ?
N6 C40 C39 120.9(3) . . ?
N6 C40 C41 117.2(3) . . ?
C42 C41 C40 115.0(3) . . ?
N5 C41 C40 114.0(3) . . ?
N5 C41 C42 131.0(3) . . ?
C41 C42 C43 122.4(4) . . ?
C44 C43 C42 122.6(4) . . ?
C43 C44 C39 118.8(4) . . ?
C1 N1 C9 120.4(3) . . ?
C1 N1 Ni1 127.8(2) . . ?
C9 N1 Ni1 111.8(3) . . ?
C10 N2 C19 127.6(4) . . ?
C10 N2 Ni1 116.6(3) . . ?
C19 N2 Ni1 115.4(4) . . ?
C14 N3 C18 120.2(4) . . ?
C14 N3 Ni1 127.4(3) . . ?
C18 N3 Ni1 111.8(4) . . ?
C23 N4 C31 119.8(3) . . ?
C23 N4 Ni1 127.3(2) . . ?
C31 N4 Ni1 112.6(2) . . ?
C32 N5 C41 128.3(3) . . ?
C32 N5 Ni1 116.1(2) . . ?
C41 N5 Ni1 115.5(2) . . ?
C36 N6 C40 119.2(3) . . ?
C36 N6 Ni1 128.1(3) . . ?
C40 N6 Ni1 112.7(2) . . ?
N1 Ni1 N3 159.41(14) . . ?
N2 Ni1 N1 79.81(14) . . ?
N2 Ni1 N3 79.68(17) . . ?
N2 Ni1 N4 98.71(12) . . ?
N2 Ni1 N5 178.83(13) . . ?
N2 Ni1 N6 100.61(13) . . ?
N4 Ni1 N1 89.55(11) . . ?
N4 Ni1 N3 91.81(11) . . ?
N5 Ni1 N1 100.54(11) . . ?
N5 Ni1 N3 99.94(14) . . ?
N5 Ni1 N4 80.18(11) . . ?
N5 Ni1 N6 80.51(11) . . ?
N6 Ni1 N1 91.50(12) . . ?
N6 Ni1 N3 93.98(13) . . ?
N6 Ni1 N4 160.52(11) . . ?
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 1.425(5) . ?
C1 N1 1.289(5) . ?
C2 C3 1.405(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.372(6) . ?
C4 C5 1.395(7) . ?
C5 C6 1.367(8) . ?
C6 C7 1.402(6) . ?
C7 C8 1.441(7) . ?
C8 C9 1.408(6) . ?
C8 C13 1.422(6) . ?
C9 C10 1.436(6) . ?
C9 N1 1.382(4) . ?
C10 C11 1.397(6) . ?
C10 N2 1.350(6) . ?
C11 C12 1.381(9) . ?
C12 C13 1.361(9) . ?
C12 Cl1 1.739(5) . ?
C14 C15 1.419(7) . ?
C14 N3 1.314(6) . ?
C15 C16 1.345(11) . ?
C16 C17 1.374(11) . ?
C17 C18 1.429(8) . ?
C17 C22 1.425(12) . ?
C18 C19 1.427(8) . ?
C18 N3 1.361(6) . ?
C19 C20 1.403(7) . ?
C19 N2 1.371(6) . ?
C20 C21 1.421(12) . ?
C21 C22 1.304(16) . ?
C23 C24 1.422(5) . ?
C23 N4 1.300(4) . ?
C24 C25 1.404(5) . ?
C24 C29 1.412(5) . ?
C25 C26 1.358(5) . ?
C26 C27 1.404(6) . ?
C27 C28 1.358(6) . ?
C28 C29 1.406(5) . ?
C29 C30 1.440(5) . ?
C30 C31 1.414(4) . ?
C30 C35 1.407(5) . ?
C31 C32 1.450(5) . ?
C31 N4 1.383(4) . ?
C32 C33 1.396(5) . ?
C32 N5 1.359(4) . ?
C33 C34 1.396(5) . ?
C34 C35 1.356(5) . ?
C34 Cl2 1.751(4) . ?
C36 C37 1.399(6) . ?
C36 N6 1.322(5) . ?
C37 C38 1.338(6) . ?
C38 C39 1.410(6) . ?
C39 C40 1.418(5) . ?
C39 C44 1.400(6) . ?
C40 C41 1.449(5) . ?
C40 N6 1.362(5) . ?
C41 C42 1.382(5) . ?
C41 N5 1.375(4) . ?
C42 C43 1.399(6) . ?
C43 C44 1.356(6) . ?
N1 Ni1 2.088(3) . ?
N2 Ni1 2.000(3) . ?
N3 Ni1 2.091(4) . ?
N4 Ni1 2.066(3) . ?
N5 Ni1 2.014(3) . ?
N6 Ni1 2.060(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341948
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 898.6 215.3 ?
2 0.000 -0.250 0.875 898.6 215.3 ?
3 0.500 0.250 0.375 898.6 215.3 ?
4 0.500 0.750 0.625 898.6 215.3 ?
