#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/21/7242150.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_7242150
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         'C46 H26 F6 N6 Ni, 2(C5 H12)'
_chemical_formula_sum            'C56 H50 F6 N6 Ni'
_chemical_formula_weight         979.73
_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             2020-01-16
_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                113.683(2)
_cell_angle_beta                 90.763(2)
_cell_angle_gamma                113.819(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9342(6)
_cell_length_b                   14.6616(7)
_cell_length_c                   16.6289(8)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.57
_cell_volume                     2383.5(2)
_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      150.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.570
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0834 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0511
_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)+(0.0350P)²+3.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8721
_reflns_number_total             10937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10761a2.cif
_cod_data_source_block           (CF3L)2Ni
_cod_database_code               7242150
_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   0.950
_shelx_estimated_absorpt_t_min   0.882
_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. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C36(H36), C38(H38), C39(H39), C40(H40),
 C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,
 H56C)
;
_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
C1 C 0.4480(2) 0.35609(18) 0.69620(15) 0.0244(5) Uani 1 1 d . . . . .
H1 H 0.456377 0.290822 0.660260 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3259(2) 0.34529(19) 0.70728(16) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.2195(2) 0.2411(2) 0.66416(18) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.229322 0.176092 0.630077 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1027(3) 0.2333(2) 0.6711(2) 0.0433(7) Uani 1 1 d . . . . .
H4 H 0.031175 0.163071 0.641927 0.052 Uiso 1 1 calc R . . . .
C5 C 0.0886(2) 0.3291(2) 0.7214(2) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.007003 0.323554 0.725869 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1908(2) 0.4309(2) 0.76443(18) 0.0349(6) Uani 1 1 d . . . . .
H6 H 0.179127 0.495027 0.798305 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3125(2) 0.4418(2) 0.75911(15) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.4246(2) 0.54695(19) 0.80101(14) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.5404(2) 0.54699(18) 0.78675(14) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.6572(2) 0.64799(18) 0.82472(14) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.6473(2) 0.74705(19) 0.86995(16) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.720413 0.816297 0.892595 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5307(2) 0.7453(2) 0.88227(15) 0.0297(5) Uani 1 1 d . . . . .
C13 C 0.4216(2) 0.6491(2) 0.85138(15) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.344884 0.651109 0.863691 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5268(3) 0.8551(2) 0.92826(19) 0.0410(7) Uani 1 1 d . . . . .
C15 C 0.9929(2) 0.5331(2) 0.67308(18) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.957666 0.457652 0.628906 0.043 Uiso 1 1 calc R . . . .
C16 C 1.1220(3) 0.6011(3) 0.6856(2) 0.0451(7) Uani 1 1 d . . . . .
H16 H 1.172295 0.572459 0.649950 0.054 Uiso 1 1 calc R . . . .
C17 C 1.1725(2) 0.7079(3) 0.7495(2) 0.0414(7) Uani 1 1 d . . . . .
H17 H 1.259290 0.754705 0.759136 0.050 Uiso 1 1 calc R . . . .
C18 C 1.0972(2) 0.7503(2) 0.80178(18) 0.0326(5) Uani 1 1 d . . . . .
C19 C 0.9683(2) 0.67721(19) 0.78466(16) 0.0264(5) Uani 1 1 d . . . . .
C20 C 0.8829(2) 0.71270(19) 0.83397(16) 0.0261(5) Uani 1 1 d . . . . .
C21 C 0.9369(2) 0.8200(2) 0.90407(18) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.886259 0.845373 0.941855 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0649(3) 0.8915(2) 0.9200(2) 0.0441(7) Uani 1 1 d . . . . .
H22 H 1.097594 0.964838 0.967551 0.053 Uiso 1 1 calc R . . . .
C23 C 1.1437(2) 0.8602(2) 0.8704(2) 0.0413(7) Uani 1 1 d . . . . .
H23 H 1.229088 0.911616 0.881756 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7892(2) 0.4424(2) 0.86494(16) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.795735 0.514176 0.901616 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8151(2) 0.3841(2) 0.90777(16) 0.0334(6) Uani 1 1 d . . . . .
C26 C 0.8528(3) 0.4327(3) 1.00176(18) 0.0446(7) Uani 1 1 d . . . . .
H26 H 0.856920 0.503708 1.037974 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8835(3) 0.3773(3) 1.0408(2) 0.0554(9) Uani 1 1 d . . . . .
H27 H 0.910432 0.410361 1.104143 0.066 Uiso 1 1 calc R . . . .
C28 C 0.8752(4) 0.2730(3) 0.9880(2) 0.0621(10) Uani 1 1 d . . . . .
H28 H 0.896465 0.235032 1.015598 0.074 Uiso 1 1 calc R . . . .
C29 C 0.8369(3) 0.2237(3) 0.8965(2) 0.0514(8) Uani 1 1 d . . . . .
H29 H 0.831268 0.151847 0.861569 0.062 Uiso 1 1 calc R . . . .
C30 C 0.8058(2) 0.2783(2) 0.85369(17) 0.0336(6) Uani 1 1 d . . . . .
C31 C 0.7681(2) 0.2327(2) 0.75735(16) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.7445(2) 0.29791(19) 0.72272(15) 0.0230(4) Uani 1 1 d . . . . .
C33 C 0.7088(2) 0.26071(18) 0.62748(15) 0.0219(4) Uani 1 1 d . . . . .
C34 C 0.7049(2) 0.15789(19) 0.57119(16) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.686060 0.131067 0.507901 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7283(2) 0.09434(19) 0.60665(17) 0.0292(5) Uani 1 1 d . . . . .
C36 C 0.7577(2) 0.1283(2) 0.69736(17) 0.0310(5) Uani 1 1 d . . . . .
H36 H 0.770855 0.081833 0.719143 0.037 Uiso 1 1 calc R . . . .
C37 C 0.7273(3) -0.0123(2) 0.54253(19) 0.0364(6) Uani 1 1 d . . . . .
C38 C 0.6987(2) 0.6036(2) 0.60081(17) 0.0287(5) Uani 1 1 d . . . . .
H38 H 0.726603 0.668050 0.656859 0.034 Uiso 1 1 calc R . . . .
C39 C 0.6681(2) 0.6114(2) 0.52280(18) 0.0336(6) Uani 1 1 d . . . . .
H39 H 0.677748 0.680343 0.525794 0.040 Uiso 1 1 calc R . . . .
C40 C 0.6247(2) 0.5189(2) 0.44321(17) 0.0331(6) Uani 1 1 d . . . . .
H40 H 0.602035 0.522411 0.389938 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6127(2) 0.4172(2) 0.43887(16) 0.0276(5) Uani 1 1 d . . . . .
C42 C 0.65027(19) 0.41709(19) 0.51973(15) 0.0225(4) Uani 1 1 d . . . . .
C43 C 0.6443(2) 0.31750(19) 0.52200(15) 0.0232(5) Uani 1 1 d . . . . .
C44 C 0.5910(2) 0.2211(2) 0.44134(16) 0.0303(5) Uani 1 1 d . . . . .
H44 H 0.581978 0.152985 0.439862 0.036 Uiso 1 1 calc R . . . .
C45 C 0.5502(2) 0.2214(2) 0.36181(17) 0.0349(6) Uani 1 1 d . . . . .
H45 H 0.513421 0.153348 0.308340 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5615(2) 0.3161(2) 0.35901(16) 0.0343(6) Uani 1 1 d . . . . .
H46 H 0.535391 0.314379 0.303994 0.041 Uiso 1 1 calc R . . . .
F4 F 0.83396(17) 0.00429(14) 0.51273(13) 0.0583(5) Uani 1 1 d . . . . .
F5 F 0.63570(18) -0.06905(14) 0.46970(12) 0.0571(5) Uani 1 1 d . . . . .
F6 F 0.71337(19) -0.08238(14) 0.57758(13) 0.0587(5) Uani 1 1 d . . . . .
N1 N 0.54879(17) 0.45068(15) 0.73271(12) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.76080(17) 0.63255(15) 0.80623(13) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.91972(17) 0.56981(16) 0.71999(13) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.75706(17) 0.40256(16) 0.77824(12) 0.0242(4) Uani 1 1 d . . . . .
N5 N 0.68879(17) 0.33341(15) 0.60552(12) 0.0216(4) Uani 1 1 d . . . . .
N6 N 0.69038(17) 0.51056(16) 0.59957(13) 0.0238(4) Uani 1 1 d . . . . .
Ni1 Ni 0.72802(3) 0.48260(2) 0.70770(2) 0.02094(8) Uani 1 1 d . . . . .
F1A F 0.5140(12) 0.8918(6) 0.8714(3) 0.070(2) Uani 0.575(18) 1 d . . P A 1
F2A F 0.6181(8) 0.9296(8) 0.9939(8) 0.089(5) Uani 0.575(18) 1 d . . P A 1
F3A F 0.4232(8) 0.8448(7) 0.9632(6) 0.075(3) Uani 0.575(18) 1 d . . P A 1
F1B F 0.604(2) 0.9321(12) 0.9016(14) 0.115(7) Uani 0.425(18) 1 d . . P A 2
F2B F 0.5805(17) 0.9071(13) 1.0116(10) 0.095(5) Uani 0.425(18) 1 d . . P A 2
F3B F 0.4238(11) 0.8546(10) 0.9215(16) 0.133(8) Uani 0.425(18) 1 d . . P A 2
C47 C 1.0331(6) -0.0109(5) 0.2201(4) 0.124(2) Uani 1 1 d . . . . .
H47A H 0.991088 -0.053906 0.156580 0.185 Uiso 1 1 calc GR . . . .
H47B H 1.057166 -0.056484 0.239490 0.185 Uiso 1 1 calc GR . . . .
H47C H 1.108061 0.055926 0.228284 0.185 Uiso 1 1 calc GR . . . .
C48 C 0.9476(6) 0.0219(4) 0.2740(4) 0.1101(18) Uani 1 1 d . . . . .
H48A H 0.916412 -0.025646 0.305157 0.132 Uiso 1 1 calc R . . . .
H48B H 0.874475 0.006237 0.232689 0.132 Uiso 1 1 calc R . . . .
C49 C 1.0006(4) 0.1390(3) 0.3414(3) 0.0730(11) Uani 1 1 d . . . . .
H49A H 1.037331 0.186007 0.310402 0.088 Uiso 1 1 calc R . . . .
H49B H 1.070245 0.152759 0.384592 0.088 Uiso 1 1 calc R . . . .
C50 C 0.9160(5) 0.1775(4) 0.3931(4) 0.0931(14) Uani 1 1 d . . . . .
H50A H 0.849164 0.168638 0.350542 0.112 Uiso 1 1 calc R . . . .
H50B H 0.875467 0.128314 0.421621 0.112 Uiso 1 1 calc R . . . .
C51 C 0.9735(5) 0.2913(4) 0.4620(3) 0.0943(15) Uani 1 1 d . . . . .
H51A H 1.022188 0.340639 0.436194 0.141 Uiso 1 1 calc GR . . . .
H51B H 1.029017 0.298493 0.510386 0.141 Uiso 1 1 calc GR . . . .
H51C H 0.908224 0.312007 0.486028 0.141 Uiso 1 1 calc GR . . . .
C52 C 0.3017(4) 0.3602(4) 0.9501(3) 0.0807(13) Uani 1 1 d . . . . .
H52A H 0.245196 0.341171 0.896505 0.121 Uiso 1 1 calc GR . . . .
H52B H 0.333484 0.439562 0.990801 0.121 Uiso 1 1 calc GR . . . .
H52C H 0.256065 0.316062 0.980714 0.121 Uiso 1 1 calc GR . . . .
C53 C 0.4098(4) 0.3351(3) 0.9231(2) 0.0641(10) Uani 1 1 d . . . . .
H53A H 0.455778 0.380441 0.892714 0.077 Uiso 1 1 calc R . . . .
H53B H 0.468050 0.357235 0.977761 0.077 Uiso 1 1 calc R . . . .
C54 C 0.3694(3) 0.2144(3) 0.8616(3) 0.0600(9) Uani 1 1 d . . . . .
H54A H 0.328076 0.169956 0.893655 0.072 Uiso 1 1 calc R . . . .
H54B H 0.306443 0.191390 0.809131 0.072 Uiso 1 1 calc R . . . .
C55 C 0.4733(4) 0.1873(3) 0.8283(3) 0.0760(12) Uani 1 1 d . . . . .
H55A H 0.535186 0.208720 0.880738 0.091 Uiso 1 1 calc R . . . .
H55B H 0.515982 0.233288 0.797642 0.091 Uiso 1 1 calc R . . . .
C56 C 0.4336(4) 0.0672(4) 0.7649(4) 0.1019(18) Uani 1 1 d . . . . .
H56A H 0.378572 0.046695 0.709965 0.153 Uiso 1 1 calc GR . . . .
H56B H 0.388482 0.020299 0.793564 0.153 Uiso 1 1 calc GR . . . .
H56C H 0.507781 0.056291 0.749904 0.153 Uiso 1 1 calc GR . . . .
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'
F F 0.0171 0.0103 '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 123.5(2) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C2 C1 118.6(2) . . ?
C7 C2 C3 120.3(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 120.9(2) . . ?
C5 C6 C7 120.9(2) . . ?
C2 C7 C8 118.2(2) . . ?
C6 C7 C2 117.9(2) . . ?
C6 C7 C8 123.9(2) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C13 118.9(2) . . ?
C13 C8 C7 122.9(2) . . ?
C8 C9 C10 122.2(2) . . ?
N1 C9 C8 121.7(2) . . ?
N1 C9 C10 115.97(19) . . ?
C11 C10 C9 116.0(2) . . ?
N2 C10 C9 114.53(19) . . ?
N2 C10 C11 129.4(2) . . ?
C10 C11 C12 120.7(2) . . ?
C11 C12 C14 117.6(2) . . ?
C13 C12 C11 123.0(2) . . ?
C13 C12 C14 119.3(2) . . ?
C12 C13 C8 118.9(2) . . ?
F1A C14 C12 111.3(3) . . ?
F1A C14 F3A 102.5(5) . . ?
F2A C14 C12 114.9(4) . . ?
F2A C14 F1A 110.8(6) . . ?
F2A C14 F3A 105.0(6) . . ?
F3A C14 C12 111.5(4) . . ?
F1B C14 C12 112.4(4) . . ?
F2B C14 C12 112.0(7) . . ?
F2B C14 F1B 98.0(9) . . ?
F3B C14 C12 117.3(5) . . ?
F3B C14 F1B 106.7(8) . . ?
F3B C14 F2B 108.7(10) . . ?
N3 C15 C16 122.6(3) . . ?
C17 C16 C15 118.7(3) . . ?
C16 C17 C18 120.4(2) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C23 123.6(2) . . ?
C23 C18 C19 118.8(2) . . ?
C18 C19 C20 122.0(2) . . ?
N3 C19 C18 120.8(2) . . ?
N3 C19 C20 117.2(2) . . ?
C21 C20 C19 115.8(2) . . ?
N2 C20 C19 114.2(2) . . ?
N2 C20 C21 130.0(2) . . ?
C20 C21 C22 121.3(3) . . ?
C23 C22 C21 122.7(3) . . ?
C22 C23 C18 119.2(2) . . ?
N4 C24 C25 123.5(2) . . ?
C26 C25 C24 121.0(2) . . ?
C30 C25 C24 118.3(2) . . ?
C30 C25 C26 120.7(2) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 120.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C30 C29 117.8(2) . . ?
C25 C30 C31 118.5(2) . . ?
C29 C30 C31 123.8(2) . . ?
C32 C31 C30 118.1(2) . . ?
C36 C31 C30 122.9(2) . . ?
C36 C31 C32 119.0(2) . . ?
C31 C32 C33 122.3(2) . . ?
N4 C32 C31 121.5(2) . . ?
N4 C32 C33 116.16(19) . . ?
C34 C33 C32 115.9(2) . . ?
N5 C33 C32 114.75(19) . . ?
N5 C33 C34 129.3(2) . . ?
C35 C34 C33 120.9(2) . . ?
C34 C35 C37 117.9(2) . . ?
C36 C35 C34 122.9(2) . . ?
C36 C35 C37 119.2(2) . . ?
C35 C36 C31 118.9(2) . . ?
F4 C37 C35 112.0(2) . . ?
F5 C37 C35 113.0(2) . . ?
F5 C37 F4 106.0(2) . . ?
F6 C37 C35 113.8(2) . . ?
F6 C37 F4 105.6(2) . . ?
F6 C37 F5 105.7(2) . . ?
N6 C38 C39 122.8(2) . . ?
C40 C39 C38 118.7(2) . . ?
C39 C40 C41 120.4(2) . . ?
C40 C41 C42 117.5(2) . . ?
C40 C41 C46 123.4(2) . . ?
C42 C41 C46 119.1(2) . . ?
C41 C42 C43 121.7(2) . . ?
N6 C42 C41 121.1(2) . . ?
N6 C42 C43 117.22(19) . . ?
C44 C43 C42 115.8(2) . . ?
N5 C43 C42 113.90(19) . . ?
N5 C43 C44 130.2(2) . . ?
C43 C44 C45 121.9(2) . . ?
C46 C45 C44 122.1(2) . . ?
C45 C46 C41 119.3(2) . . ?
C1 N1 C9 119.83(19) . . ?
C1 N1 Ni1 127.50(15) . . ?
C9 N1 Ni1 112.19(14) . . ?
C10 N2 C20 127.06(19) . . ?
C10 N2 Ni1 115.56(14) . . ?
C20 N2 Ni1 116.07(15) . . ?
C15 N3 C19 119.8(2) . . ?
C15 N3 Ni1 127.54(18) . . ?
C19 N3 Ni1 112.62(15) . . ?
C24 N4 C32 120.0(2) . . ?
C24 N4 Ni1 127.17(16) . . ?
C32 N4 Ni1 112.72(14) . . ?
C33 N5 C43 127.90(19) . . ?
C33 N5 Ni1 116.26(14) . . ?
C43 N5 Ni1 115.84(14) . . ?
C38 N6 C42 119.5(2) . . ?
C38 N6 Ni1 128.13(17) . . ?
C42 N6 Ni1 112.40(15) . . ?
N2 Ni1 N1 79.38(7) . . ?
N2 Ni1 N3 79.91(8) . . ?
N2 Ni1 N4 102.75(8) . . ?
N2 Ni1 N6 97.53(8) . . ?
N3 Ni1 N1 159.28(7) . . ?
N4 Ni1 N1 92.71(7) . . ?
N4 Ni1 N3 91.40(8) . . ?
N4 Ni1 N6 159.69(7) . . ?
N5 Ni1 N1 99.04(7) . . ?
N5 Ni1 N2 177.04(7) . . ?
N5 Ni1 N3 101.67(8) . . ?
N5 Ni1 N4 79.78(7) . . ?
N5 Ni1 N6 79.98(7) . . ?
N6 Ni1 N1 92.18(7) . . ?
N6 Ni1 N3 90.95(8) . . ?
C47 C48 C49 115.9(5) . . ?
C48 C49 C50 117.8(4) . . ?
C51 C50 C49 115.9(4) . . ?
C54 C53 C52 113.0(4) . . ?
C55 C54 C53 114.7(3) . . ?
C54 C55 C56 115.1(4) . . ?
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 1.424(3) . ?
C1 N1 1.302(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.405(3) . ?
C3 C4 1.362(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.369(4) . ?
C6 C7 1.405(3) . ?
C7 C8 1.448(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.408(3) . ?
C9 C10 1.447(3) . ?
C9 N1 1.382(3) . ?
C10 C11 1.397(3) . ?
C10 N2 1.362(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.366(4) . ?
C12 C14 1.500(3) . ?
C14 F1A 1.295(6) . ?
C14 F2A 1.273(8) . ?
C14 F3A 1.352(7) . ?
C14 F1B 1.376(10) . ?
C14 F2B 1.282(14) . ?
C14 F3B 1.230(10) . ?
C15 C16 1.412(4) . ?
C15 N3 1.312(3) . ?
C16 C17 1.351(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.417(3) . ?
C18 C23 1.411(4) . ?
C19 C20 1.446(3) . ?
C19 N3 1.363(3) . ?
C20 C21 1.392(3) . ?
C20 N2 1.371(3) . ?
C21 C22 1.405(4) . ?
C22 C23 1.357(4) . ?
C24 C25 1.424(3) . ?
C24 N4 1.302(3) . ?
C25 C26 1.407(4) . ?
C25 C30 1.402(4) . ?
C26 C27 1.369(4) . ?
C27 C28 1.384(5) . ?
C28 C29 1.371(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.447(3) . ?
C31 C32 1.407(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.445(3) . ?
C32 N4 1.379(3) . ?
C33 C34 1.400(3) . ?
C33 N5 1.357(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.374(4) . ?
C35 C37 1.493(3) . ?
C37 F4 1.337(3) . ?
C37 F5 1.332(3) . ?
C37 F6 1.329(3) . ?
C38 C39 1.403(3) . ?
C38 N6 1.319(3) . ?
C39 C40 1.354(4) . ?
C40 C41 1.411(4) . ?
C41 C42 1.412(3) . ?
C41 C46 1.414(4) . ?
C42 C43 1.449(3) . ?
C42 N6 1.364(3) . ?
C43 C44 1.389(3) . ?
C43 N5 1.373(3) . ?
C44 C45 1.406(3) . ?
C45 C46 1.359(4) . ?
N1 Ni1 2.0830(19) . ?
N2 Ni1 2.0163(18) . ?
N3 Ni1 2.0797(19) . ?
N4 Ni1 2.0728(19) . ?
N5 Ni1 2.0142(18) . ?
N6 Ni1 2.0790(19) . ?
C47 C48 1.466(7) . ?
C48 C49 1.470(6) . ?
C49 C50 1.474(6) . ?
C50 C51 1.444(6) . ?
C52 C53 1.505(5) . ?
C53 C54 1.502(5) . ?
C54 C55 1.497(5) . ?
C55 C56 1.502(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341947
