#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/82/4308280.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_4308280
loop_
_publ_author_name
'Nicoleta Muresan'
'Krzysztof Chlopek'
'Thomas Weyhermüller'
'Frank Neese'
'Karl Wieghardt'
_publ_section_title
;
Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of
Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L =
2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental
and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5327
_journal_page_last               5337
_journal_paper_doi               10.1021/ic700407m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C28 H40 F6 N4 Ni P]+, (P F6)-'
_chemical_formula_sum            'C28 H40 F12 N4 Ni P2'
_chemical_formula_weight         781.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.408(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8774(5)
_cell_length_b                   9.7865(2)
_cell_length_c                   18.6485(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3304.89(15)
_computing_cell_refinement       'Bruker AXS Collect Software'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        'Bruker AXS Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method
'1984 images at 0.5 deg. stepwise rotation in omega and phi, 25 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84831
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9630
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+3.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                7136
_reflns_number_total             9630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700407m-file002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3304.88(14)
_cod_database_code               4308280
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.267232(13) 1.17866(2) 1.123888(13) 0.01554(6) Uani 1 1 d . A .
N1 N 0.33362(9) 1.03257(16) 1.09996(8) 0.0168(3) Uani 1 1 d . . .
C2 C 0.31387(10) 0.99935(18) 1.03009(10) 0.0161(4) Uani 1 1 d . . .
C3 C 0.24783(11) 1.07396(19) 0.98263(10) 0.0179(4) Uani 1 1 d . . .
H3 H 0.2298 1.0564 0.9305 0.022 Uiso 1 1 calc R . .
N4 N 0.21665(9) 1.16093(16) 1.01379(8) 0.0165(3) Uani 1 1 d . . .
C5 C 0.15088(11) 1.2394(2) 0.96919(11) 0.0204(4) Uani 1 1 d . . .
H5 H 0.1237 1.2731 1.0047 0.025 Uiso 1 1 calc R . .
C6 C 0.17723(13) 1.3635(2) 0.93536(13) 0.0310(5) Uani 1 1 d . . .
H6A H 0.2112 1.4167 0.9750 0.046 Uiso 1 1 calc R . .
H6B H 0.1347 1.4202 0.9101 0.046 Uiso 1 1 calc R . .
H6C H 0.2029 1.3338 0.8991 0.046 Uiso 1 1 calc R . .
C7 C 0.09764(12) 1.1526(2) 0.91066(13) 0.0319(5) Uani 1 1 d . . .
H7A H 0.1200 1.1298 0.8707 0.048 Uiso 1 1 calc R . .
H7B H 0.0518 1.2035 0.8896 0.048 Uiso 1 1 calc R . .
H7C H 0.0867 1.0682 0.9338 0.048 Uiso 1 1 calc R . .
C8 C 0.39337(11) 0.9578(2) 1.15499(11) 0.0216(4) Uani 1 1 d . . .
H8 H 0.4095 0.8795 1.1289 0.026 Uiso 1 1 calc R . .
C9 C 0.45919(12) 1.0523(2) 1.18537(12) 0.0305(5) Uani 1 1 d . . .
H9A H 0.4754 1.0892 1.1438 0.046 Uiso 1 1 calc R . .
H9B H 0.4997 1.0008 1.2190 0.046 Uiso 1 1 calc R . .
H9C H 0.4448 1.1276 1.2129 0.046 Uiso 1 1 calc R . .
C10 C 0.36252(14) 0.9009(2) 1.21612(11) 0.0289(5) Uani 1 1 d . . .
H10A H 0.3508 0.9765 1.2453 0.043 Uiso 1 1 calc R . .
H10B H 0.3993 0.8412 1.2491 0.043 Uiso 1 1 calc R . .
H10C H 0.3176 0.8484 1.1933 0.043 Uiso 1 1 calc R . .
C11 C 0.34713(11) 0.89411(18) 0.99228(10) 0.0168(4) Uani 1 1 d . . .
C12 C 0.29961(12) 0.8063(2) 0.94178(11) 0.0221(4) Uani 1 1 d . . .
H12 H 0.2477 0.8169 0.9317 0.026 Uiso 1 1 calc R . .
C13 C 0.32782(13) 0.7036(2) 0.90629(12) 0.0266(5) Uani 1 1 d . . .
H13 H 0.2953 0.6431 0.8727 0.032 Uiso 1 1 calc R . .
C14 C 0.40341(12) 0.6900(2) 0.92004(11) 0.0253(4) Uani 1 1 d . . .
H14 H 0.4229 0.6191 0.8964 0.030 Uiso 1 1 calc R . .
C15 C 0.45065(12) 0.7795(2) 0.96816(11) 0.0231(4) Uani 1 1 d . . .
H15 H 0.5025 0.7711 0.9764 0.028 Uiso 1 1 calc R . .
C16 C 0.42318(11) 0.8809(2) 1.00435(11) 0.0197(4) Uani 1 1 d . . .
H16 H 0.4561 0.9416 1.0374 0.024 Uiso 1 1 calc R . .
N21 N 0.18588(9) 1.24681(16) 1.16307(8) 0.0165(3) Uani 1 1 d . . .
C22 C 0.18868(10) 1.37723(19) 1.17465(10) 0.0155(4) Uani 1 1 d . . .
C23 C 0.25123(11) 1.4473(2) 1.15525(10) 0.0185(4) Uani 1 1 d . A .
H23 H 0.2576 1.5434 1.1609 0.022 Uiso 1 1 calc R . .
N24 N 0.29581(9) 1.37574(17) 1.13099(9) 0.0190(3) Uani 1 1 d D . .
C25 C 0.36637(12) 1.4304(2) 1.12241(14) 0.0224(5) Uani 0.9121(17) 1 d PD A 1
H25 H 0.4072 1.3793 1.1582 0.027 Uiso 0.9121(17) 1 calc PR A 1
C26 C 0.37894(15) 1.5815(2) 1.14079(16) 0.0271(6) Uani 0.9121(17) 1 d PD A 1
H26A H 0.3757 1.5984 1.1916 0.041 Uiso 0.9121(17) 1 calc PR A 1
H26B H 0.3412 1.6354 1.1051 0.041 Uiso 0.9121(17) 1 calc PR A 1
H26C H 0.4280 1.6081 1.1375 0.041 Uiso 0.9121(17) 1 calc PR A 1
C27 C 0.37159(15) 1.3995(3) 1.04467(15) 0.0318(6) Uani 0.9121(17) 1 d PD A 1
H27A H 0.3635 1.3016 1.0345 0.048 Uiso 0.9121(17) 1 calc PR A 1
H27B H 0.4207 1.4249 1.0411 0.048 Uiso 0.9121(17) 1 calc PR A 1
H27C H 0.3339 1.4518 1.0080 0.048 Uiso 0.9121(17) 1 calc PR A 1
C25X C 0.3421(10) 1.4507(18) 1.0904(11) 0.0224(5) Uani 0.0879(17) 1 d PD A 2
H25X H 0.3189 1.4474 1.0351 0.027 Uiso 0.0879(17) 1 calc PR A 2
C26X C 0.3567(17) 1.598(2) 1.1174(19) 0.0271(6) Uani 0.0879(17) 1 d PD A 2
H26D H 0.3111 1.6509 1.1002 0.041 Uiso 0.0879(17) 1 calc PR A 2
H26E H 0.3947 1.6376 1.0972 0.041 Uiso 0.0879(17) 1 calc PR A 2
H26F H 0.3739 1.5991 1.1721 0.041 Uiso 0.0879(17) 1 calc PR A 2
C27X C 0.4120(12) 1.365(2) 1.1125(15) 0.0318(6) Uani 0.0879(17) 1 d PD A 2
H27D H 0.4003 1.2707 1.0957 0.048 Uiso 0.0879(17) 1 calc PR A 2
H27E H 0.4325 1.3665 1.1670 0.048 Uiso 0.0879(17) 1 calc PR A 2
H27F H 0.4482 1.4026 1.0892 0.048 Uiso 0.0879(17) 1 calc PR A 2
C28 C 0.13392(11) 1.1542(2) 1.18505(11) 0.0201(4) Uani 1 1 d . . .
H28 H 0.1095 1.2037 1.2185 0.024 Uiso 1 1 calc R . .
C29 C 0.07534(12) 1.1042(2) 1.11520(12) 0.0296(5) Uani 1 1 d . . .
H29A H 0.0480 1.1827 1.0884 0.044 Uiso 1 1 calc R . .
H29B H 0.0411 1.0423 1.1299 0.044 Uiso 1 1 calc R . .
H29C H 0.0994 1.0557 1.0825 0.044 Uiso 1 1 calc R . .
C30 C 0.17781(12) 1.0340(2) 1.22694(12) 0.0267(5) Uani 1 1 d . . .
H30A H 0.1995 0.9826 1.1933 0.040 Uiso 1 1 calc R . .
H30B H 0.1450 0.9742 1.2451 0.040 Uiso 1 1 calc R . .
H30C H 0.2173 1.0679 1.2695 0.040 Uiso 1 1 calc R . .
C31 C 0.14019(11) 1.46197(19) 1.20675(10) 0.0175(4) Uani 1 1 d . . .
C32 C 0.06319(11) 1.4523(2) 1.18148(11) 0.0223(4) Uani 1 1 d . . .
H32 H 0.0406 1.3873 1.1442 0.027 Uiso 1 1 calc R . .
C33 C 0.01998(12) 1.5373(2) 1.21083(12) 0.0269(5) Uani 1 1 d . . .
H33 H -0.0323 1.5297 1.1940 0.032 Uiso 1 1 calc R . .
C34 C 0.05238(12) 1.6339(2) 1.26469(12) 0.0276(5) Uani 1 1 d . . .
H34 H 0.0223 1.6922 1.2845 0.033 Uiso 1 1 calc R . .
C35 C 0.12831(12) 1.6452(2) 1.28939(11) 0.0244(4) Uani 1 1 d . . .
H35 H 0.1504 1.7114 1.3261 0.029 Uiso 1 1 calc R . .
C36 C 0.17254(11) 1.5600(2) 1.26077(11) 0.0200(4) Uani 1 1 d . . .
H36 H 0.2248 1.5683 1.2778 0.024 Uiso 1 1 calc R . .
P40 P 0.36304(3) 1.27622(6) 1.33892(3) 0.02201(11) Uani 1 1 d . . .
F41 F 0.34030(7) 1.21112(12) 1.25424(6) 0.0243(3) Uani 1 1 d . . .
F42 F 0.44744(8) 1.25257(19) 1.34351(9) 0.0504(4) Uani 1 1 d . . .
F43 F 0.38447(8) 1.33939(13) 1.42096(7) 0.0345(3) Uani 1 1 d . . .
F44 F 0.27779(7) 1.30272(13) 1.33050(7) 0.0294(3) Uani 1 1 d . . .
F45 F 0.35693(9) 1.12795(13) 1.37058(7) 0.0419(4) Uani 1 1 d . . .
F46 F 0.36667(8) 1.42435(13) 1.30318(8) 0.0391(3) Uani 1 1 d . . .
P50 P 0.13083(4) 0.78809(10) 0.52771(6) 0.02555(18) Uani 0.9121(17) 1 d PD A 1
F51 F 0.05318(9) 0.73373(18) 0.53217(10) 0.0445(4) Uani 0.9121(17) 1 d PD A 1
F52 F 0.16431(11) 0.76324(16) 0.61571(9) 0.0455(5) Uani 0.9121(17) 1 d PD A 1
F53 F 0.21005(9) 0.84183(16) 0.52411(10) 0.0425(4) Uani 0.9121(17) 1 d PD A 1
F54 F 0.09859(11) 0.8121(2) 0.43944(9) 0.0439(5) Uani 0.9121(17) 1 d PD A 1
F55 F 0.15407(11) 0.63539(15) 0.51191(11) 0.0453(4) Uani 0.9121(17) 1 d PD A 1
F56 F 0.10949(12) 0.94122(17) 0.54312(14) 0.0344(4) Uani 0.9121(17) 1 d PD A 1
P50X P 0.1133(5) 0.7847(11) 0.5245(6) 0.02555(18) Uani 0.0879(17) 1 d PD A 2
F51X F 0.0272(6) 0.8006(17) 0.4964(9) 0.0445(4) Uani 0.0879(17) 1 d PD A 2
F52X F 0.1075(10) 0.7467(15) 0.6060(6) 0.0455(5) Uani 0.0879(17) 1 d PD A 2
F53X F 0.2021(6) 0.7693(16) 0.5546(9) 0.0425(4) Uani 0.0879(17) 1 d PD A 2
F54X F 0.1211(11) 0.823(2) 0.4434(8) 0.0439(5) Uani 0.0879(17) 1 d PD A 2
F55X F 0.1076(9) 0.6267(11) 0.5019(9) 0.0453(4) Uani 0.0879(17) 1 d PD A 2
F56X F 0.1232(12) 0.9424(12) 0.5481(14) 0.0344(4) Uani 0.0879(17) 1 d PD A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N21 Ni1 N24 82.77(7) . . ?
N21 Ni1 N4 102.14(6) . . ?
N24 Ni1 N4 101.09(7) . . ?
N21 Ni1 N1 154.55(7) . . ?
N24 Ni1 N1 121.48(7) . . ?
N4 Ni1 N1 81.93(6) . . ?
C2 N1 C8 121.30(16) . . ?
C2 N1 Ni1 112.24(13) . . ?
C8 N1 Ni1 126.14(12) . . ?
N1 C2 C11 127.86(17) . . ?
N1 C2 C3 115.34(16) . . ?
C11 C2 C3 116.77(16) . . ?
N4 C3 C2 118.27(17) . . ?
C3 N4 C5 120.70(16) . . ?
C3 N4 Ni1 112.22(13) . . ?
C5 N4 Ni1 127.06(12) . . ?
N4 C5 C6 108.91(17) . . ?
N4 C5 C7 112.89(16) . . ?
C6 C5 C7 112.20(18) . . ?
N1 C8 C9 109.76(17) . . ?
N1 C8 C10 108.70(17) . . ?
C9 C8 C10 112.78(18) . . ?
C16 C11 C12 119.16(17) . . ?
C16 C11 C2 122.82(17) . . ?
C12 C11 C2 118.01(18) . . ?
C13 C12 C11 120.4(2) . . ?
C14 C13 C12 119.73(19) . . ?
C13 C14 C15 120.05(19) . . ?
C16 C15 C14 120.6(2) . . ?
C15 C16 C11 119.94(18) . . ?
C22 N21 C28 123.99(16) . . ?
C22 N21 Ni1 113.09(13) . . ?
C28 N21 Ni1 122.51(12) . . ?
N21 C22 C31 128.27(18) . . ?
N21 C22 C23 114.23(17) . . ?
C31 C22 C23 117.46(16) . . ?
N24 C23 C22 118.68(17) . . ?
C23 N24 C25 122.90(17) . . ?
C23 N24 C25X 116.6(8) . . ?
C25 N24 C25X 26.0(8) . . ?
C23 N24 Ni1 111.23(13) . . ?
C25 N24 Ni1 125.05(13) . . ?
C25X N24 Ni1 128.6(8) . . ?
N24 C25 C27 109.54(19) . . ?
N24 C25 C26 114.41(19) . . ?
C27 C25 C26 111.3(2) . . ?
N24 C25X C27X 100.2(13) . . ?
N24 C25X C26X 111.8(19) . . ?
C27X C25X C26X 111.6(13) . . ?
N21 C28 C30 108.01(16) . . ?
N21 C28 C29 109.67(16) . . ?
C30 C28 C29 110.36(17) . . ?
C32 C31 C36 119.29(18) . . ?
C32 C31 C22 121.87(18) . . ?
C36 C31 C22 118.73(17) . . ?
C33 C32 C31 119.9(2) . . ?
C32 C33 C34 120.5(2) . . ?
C35 C34 C33 119.94(19) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 120.02(19) . . ?
F45 P40 F42 91.38(10) . . ?
F45 P40 F43 91.32(7) . . ?
F42 P40 F43 91.50(8) . . ?
F45 P40 F44 90.45(8) . . ?
F42 P40 F44 177.34(9) . . ?
F43 P40 F44 90.39(7) . . ?
F45 P40 F46 177.34(8) . . ?
F42 P40 F46 89.67(9) . . ?
F43 P40 F46 91.10(8) . . ?
F44 P40 F46 88.42(8) . . ?
F45 P40 F41 88.64(7) . . ?
F42 P40 F41 88.92(7) . . ?
F43 P40 F41 179.58(8) . . ?
F44 P40 F41 89.20(7) . . ?
F46 P40 F41 88.93(7) . . ?
F51 P50 F56 91.23(11) . . ?
F51 P50 F52 89.91(11) . . ?
F56 P50 F52 90.27(11) . . ?
F51 P50 F54 90.84(10) . . ?
F56 P50 F54 90.29(10) . . ?
F52 P50 F54 179.05(12) . . ?
F51 P50 F53 179.22(13) . . ?
F56 P50 F53 89.16(10) . . ?
F52 P50 F53 89.42(11) . . ?
F54 P50 F53 89.82(10) . . ?
F51 P50 F55 90.11(10) . . ?
F56 P50 F55 178.65(11) . . ?
F52 P50 F55 89.85(10) . . ?
F54 P50 F55 89.57(11) . . ?
F53 P50 F55 89.50(9) . . ?
F51X P50X F55X 91.2(8) . . ?
F51X P50X F52X 89.8(8) . . ?
F55X P50X F52X 90.4(7) . . ?
F51X P50X F56X 91.5(8) . . ?
F55X P50X F56X 177.3(10) . . ?
F52X P50X F56X 89.8(8) . . ?
F51X P50X F54X 91.4(8) . . ?
F55X P50X F54X 89.8(8) . . ?
F52X P50X F54X 178.8(10) . . ?
F56X P50X F54X 89.9(9) . . ?
F51X P50X F53X 179.1(9) . . ?
F55X P50X F53X 89.3(8) . . ?
F52X P50X F53X 89.5(8) . . ?
F56X P50X F53X 88.0(8) . . ?
F54X P50X F53X 89.3(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 N21 1.9928(16) . ?
Ni1 N24 1.9971(16) . ?
Ni1 N4 2.0125(16) . ?
Ni1 N1 2.0323(16) . ?
N1 C2 1.291(2) . ?
N1 C8 1.486(2) . ?
C2 C11 1.484(3) . ?
C2 C3 1.499(3) . ?
C3 N4 1.266(2) . ?
N4 C5 1.497(2) . ?
C5 C6 1.516(3) . ?
C5 C7 1.518(3) . ?
C8 C9 1.524(3) . ?
C8 C10 1.524(3) . ?
C11 C16 1.395(3) . ?
C11 C12 1.397(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.381(3) . ?
N21 C22 1.293(2) . ?
N21 C28 1.476(2) . ?
C22 C31 1.481(3) . ?
C22 C23 1.496(3) . ?
C23 N24 1.272(2) . ?
N24 C25 1.485(3) . ?
N24 C25X 1.500(10) . ?
C25 C27 1.511(3) . ?
C25 C26 1.521(3) . ?
C25X C27X 1.519(10) . ?
C25X C26X 1.523(10) . ?
C28 C30 1.521(3) . ?
C28 C29 1.531(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.381(3) . ?
C35 C36 1.388(3) . ?
P40 F45 1.5830(14) . ?
P40 F42 1.5881(15) . ?
P40 F43 1.5928(13) . ?
P40 F44 1.5935(13) . ?
P40 F46 1.6050(14) . ?
P40 F41 1.6434(13) . ?
P50 F51 1.5835(17) . ?
P50 F56 1.5987(16) . ?
P50 F52 1.6018(17) . ?
P50 F54 1.6028(17) . ?
P50 F53 1.6044(17) . ?
P50 F55 1.6080(16) . ?
P50X F51X 1.568(8) . ?
P50X F55X 1.599(8) . ?
P50X F52X 1.599(8) . ?
P50X F56X 1.601(8) . ?
P50X F54X 1.605(8) . ?
P50X F53X 1.617(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129202
