#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:06:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060666.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_7060666
loop_
_publ_author_name
'Rahimi, Naser'
'Zargarian, Davit'
_publ_section_title
;
 Cationic tetra- and pentacoordinate complexes of nickel based on POCN-
 and POCOP-type pincer ligands: synthesis, characterization, and ligand
 exchange studies
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15063
_journal_page_last               15073
_journal_paper_doi               10.1039/D1NJ01355F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'F6 Sb, C19 H30 N2 Ni O2 P'
_chemical_formula_sum            'C19 H30 F6 N2 Ni O2 P Sb'
_chemical_formula_weight         643.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-04 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1313(9)
_cell_length_b                   8.0007(4)
_cell_length_c                   17.8969(9)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.135
_cell_measurement_theta_min      3.451
_cell_volume                     2446.8(2)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87803
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.149
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    10.922
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1262 before and 0.0419 after correction. The Ratio of minimum to maximum transmission is 0.7396. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.446
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_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)+(0.0340P)²+2.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4709
_reflns_number_total             4717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01355f2.cif
_cod_data_source_block           naser1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060661--7060668.cif.
;
_cod_database_code               7060666
_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   0.515
_shelx_estimated_absorpt_t_min   0.244
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
1.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
1.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Sb1 Sb 0.73828(2) 0.40841(2) 0.41096(2) 0.01358(6) Uani 1 1 d . . . . .
F1 F 0.76003(9) 0.58907(17) 0.47632(8) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.83759(8) 0.3194(2) 0.43693(9) 0.0298(3) Uani 1 1 d . . . . .
F3 F 0.77870(9) 0.5329(2) 0.33359(8) 0.0350(4) Uani 1 1 d . . . . .
F4 F 0.69685(9) 0.2911(2) 0.48987(9) 0.0346(4) Uani 1 1 d . . . . .
F5 F 0.63787(8) 0.49742(17) 0.38576(7) 0.0228(3) Uani 1 1 d . . . . .
F6 F 0.71577(9) 0.2321(2) 0.34465(11) 0.0408(4) Uani 1 1 d . . . . .
Ni1 Ni 0.47493(2) 0.28711(4) 0.27769(2) 0.00995(8) Uani 1 1 d . . . . .
P1 P 0.49208(3) 0.32209(6) 0.16220(3) 0.01021(10) Uani 1 1 d . . . . .
O1 O 0.44169(9) 0.48844(19) 0.13316(8) 0.0150(3) Uani 1 1 d . . . . .
O2 O 0.40737(11) 0.0723(2) 0.50778(9) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.43225(10) 0.2855(2) 0.37997(9) 0.0118(3) Uani 1 1 d . . . . .
N21 N 0.54487(11) 0.1037(2) 0.29443(10) 0.0138(4) Uani 1 1 d . . . . .
C1 C 0.41156(12) 0.4724(2) 0.25989(11) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.40056(12) 0.5529(3) 0.19073(12) 0.0139(4) Uani 1 1 d . . . . .
C3 C 0.35252(13) 0.6912(3) 0.17953(12) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.345368 0.743147 0.131802 0.021 Uiso 1 1 calc R U . . .
C4 C 0.31489(13) 0.7518(3) 0.24092(13) 0.0192(4) Uani 1 1 d . . . . .
H4 H 0.281646 0.846620 0.234725 0.023 Uiso 1 1 calc R U . . .
C5 C 0.32523(13) 0.6761(3) 0.31065(13) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.299781 0.719688 0.351909 0.020 Uiso 1 1 calc R U . . .
C6 C 0.37332(12) 0.5352(3) 0.31991(11) 0.0132(4) Uani 1 1 d . . . . .
C7 C 0.39060(14) 0.4479(3) 0.39340(12) 0.0173(4) Uani 1 1 d . . . . .
H7A H 0.341214 0.425382 0.417150 0.021 Uiso 1 1 calc R U . . .
H7B H 0.423924 0.519783 0.427525 0.021 Uiso 1 1 calc R U . . .
C8 C 0.37609(12) 0.1414(3) 0.37638(12) 0.0147(4) Uani 1 1 d . . . . .
H8A H 0.402753 0.041491 0.357773 0.018 Uiso 1 1 calc R U . . .
H8B H 0.331526 0.167983 0.340060 0.018 Uiso 1 1 calc R U . . .
C9 C 0.34490(14) 0.1008(3) 0.45182(13) 0.0191(5) Uani 1 1 d . . . . .
H9A H 0.312184 0.194658 0.467559 0.023 Uiso 1 1 calc R U . . .
H9B H 0.311498 -0.000154 0.446865 0.023 Uiso 1 1 calc R U . . .
C10 C 0.45709(14) 0.2153(3) 0.51543(12) 0.0194(5) Uani 1 1 d . . . . .
H10A H 0.499080 0.194727 0.555268 0.023 Uiso 1 1 calc R U . . .
H10B H 0.426368 0.313079 0.530325 0.023 Uiso 1 1 calc R U . . .
C11 C 0.49318(12) 0.2526(3) 0.44240(11) 0.0149(4) Uani 1 1 d . . . . .
H11A H 0.527733 0.351430 0.449135 0.018 Uiso 1 1 calc R U . . .
H11B H 0.525740 0.156494 0.428880 0.018 Uiso 1 1 calc R U . . .
C12 C 0.45024(13) 0.1616(3) 0.09943(11) 0.0152(4) Uani 1 1 d . . . . .
H12 H 0.451579 0.203147 0.046843 0.018 Uiso 1 1 calc R U . . .
C13 C 0.36460(14) 0.1366(3) 0.11598(13) 0.0226(5) Uani 1 1 d . . . . .
H13A H 0.361915 0.099647 0.167938 0.034 Uiso 1 1 calc R U . . .
H13B H 0.340766 0.051857 0.082052 0.034 Uiso 1 1 calc R U . . .
H13C H 0.336281 0.242438 0.108558 0.034 Uiso 1 1 calc R U . . .
C14 C 0.49701(15) -0.0012(3) 0.10631(13) 0.0241(5) Uani 1 1 d . . . . .
H14A H 0.551405 0.020544 0.095614 0.036 Uiso 1 1 calc R U . . .
H14B H 0.474071 -0.083102 0.070436 0.036 Uiso 1 1 calc R U . . .
H14C H 0.495535 -0.045263 0.157275 0.036 Uiso 1 1 calc R U . . .
C15 C 0.59111(12) 0.3695(3) 0.13896(12) 0.0158(4) Uani 1 1 d . . . . .
H15 H 0.624624 0.270699 0.153359 0.019 Uiso 1 1 calc R U . . .
C16 C 0.59866(15) 0.4035(3) 0.05542(13) 0.0241(5) Uani 1 1 d . . . . .
H16A H 0.653139 0.430899 0.047184 0.036 Uiso 1 1 calc R U . . .
H16B H 0.564844 0.497448 0.039324 0.036 Uiso 1 1 calc R U . . .
H16C H 0.582829 0.303720 0.026385 0.036 Uiso 1 1 calc R U . . .
C17 C 0.62046(14) 0.5175(3) 0.18777(13) 0.0245(5) Uani 1 1 d . . . . .
H17A H 0.588350 0.616204 0.175018 0.037 Uiso 1 1 calc R U . . .
H17B H 0.675129 0.541147 0.178739 0.037 Uiso 1 1 calc R U . . .
H17C H 0.616650 0.489677 0.240710 0.037 Uiso 1 1 calc R U . . .
C18 C 0.59174(12) 0.0039(3) 0.30470(11) 0.0136(4) Uani 1 1 d . . . . .
C19 C 0.65162(14) -0.1238(3) 0.31854(13) 0.0199(5) Uani 1 1 d . . . . .
H19A H 0.688726 -0.118585 0.279380 0.030 Uiso 1 1 calc R U . . .
H19B H 0.626940 -0.234331 0.318054 0.030 Uiso 1 1 calc R U . . .
H19C H 0.679479 -0.104391 0.367507 0.030 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 '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
F1 Sb1 F5 89.75(6) . . ?
F2 Sb1 F1 90.10(7) . . ?
F2 Sb1 F3 90.49(7) . . ?
F2 Sb1 F4 90.48(7) . . ?
F2 Sb1 F5 179.41(6) . . ?
F3 Sb1 F1 89.08(7) . . ?
F3 Sb1 F5 90.07(7) . . ?
F4 Sb1 F1 89.15(7) . . ?
F4 Sb1 F3 177.98(8) . . ?
F4 Sb1 F5 88.95(6) . . ?
F6 Sb1 F1 178.84(7) . . ?
F6 Sb1 F2 90.76(7) . . ?
F6 Sb1 F3 90.13(8) . . ?
F6 Sb1 F4 91.62(9) . . ?
F6 Sb1 F5 89.40(6) . . ?
N1 Ni1 P1 165.01(5) . . ?
N21 Ni1 P1 97.21(6) . . ?
N21 Ni1 N1 96.71(7) . . ?
C1 Ni1 P1 81.21(7) . . ?
C1 Ni1 N1 85.14(8) . . ?
C1 Ni1 N21 176.83(9) . . ?
O1 P1 Ni1 107.87(5) . . ?
O1 P1 C12 101.56(9) . . ?
O1 P1 C15 103.64(9) . . ?
C12 P1 Ni1 115.56(7) . . ?
C15 P1 Ni1 116.49(7) . . ?
C15 P1 C12 109.86(10) . . ?
C2 O1 P1 110.35(12) . . ?
C10 O2 C9 110.58(16) . . ?
C7 N1 Ni1 110.17(12) . . ?
C8 N1 Ni1 103.79(12) . . ?
C8 N1 C7 111.06(16) . . ?
C11 N1 Ni1 113.55(13) . . ?
C11 N1 C7 110.18(16) . . ?
C11 N1 C8 107.91(16) . . ?
C18 N21 Ni1 174.11(18) . . ?
C2 C1 Ni1 124.22(16) . . ?
C6 C1 Ni1 117.30(15) . . ?
C6 C1 C2 118.47(19) . . ?
O1 C2 C1 116.29(18) . . ?
C3 C2 O1 121.13(19) . . ?
C3 C2 C1 122.6(2) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.7(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.33(19) . . ?
C1 C6 C7 115.76(19) . . ?
C5 C6 C7 123.83(19) . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C6 C7 N1 109.09(17) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.00(17) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O2 C9 C8 111.25(18) . . ?
O2 C9 H9A 109.4 . . ?
O2 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 C11 110.65(17) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N1 C11 C10 111.90(17) . . ?
N1 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
P1 C12 H12 108.2 . . ?
C13 C12 P1 108.28(15) . . ?
C13 C12 H12 108.2 . . ?
C14 C12 P1 111.72(15) . . ?
C14 C12 H12 108.2 . . ?
C14 C12 C13 112.18(19) . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 107.7 . . ?
C16 C15 P1 113.90(16) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 111.79(19) . . ?
C17 C15 P1 107.74(16) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N21 C18 C19 179.5(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Sb1 F1 1.8799(13) . ?
Sb1 F2 1.8723(14) . ?
Sb1 F3 1.8773(15) . ?
Sb1 F4 1.8766(14) . ?
Sb1 F5 1.8867(13) . ?
Sb1 F6 1.8661(14) . ?
Ni1 P1 2.1268(6) . ?
Ni1 N1 2.0187(17) . ?
Ni1 N21 1.9047(18) . ?
Ni1 C1 1.852(2) . ?
P1 O1 1.6501(15) . ?
P1 C12 1.819(2) . ?
P1 C15 1.815(2) . ?
O1 C2 1.388(3) . ?
O2 C9 1.431(3) . ?
O2 C10 1.427(3) . ?
N1 C7 1.510(3) . ?
N1 C8 1.500(3) . ?
N1 C11 1.497(3) . ?
N21 C18 1.138(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C7 1.500(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.530(3) . ?
C12 C14 1.529(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.534(3) . ?
C15 C17 1.535(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.457(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 P1 O1 C2 -2.43(14) . . . . ?
Ni1 P1 C12 C13 50.82(17) . . . . ?
Ni1 P1 C12 C14 -73.20(17) . . . . ?
Ni1 P1 C15 C16 -176.58(14) . . . . ?
Ni1 P1 C15 C17 -51.97(17) . . . . ?
Ni1 N1 C7 C6 16.8(2) . . . . ?
Ni1 N1 C8 C9 171.91(15) . . . . ?
Ni1 N1 C11 C10 -167.65(14) . . . . ?
Ni1 C1 C2 O1 -1.2(3) . . . . ?
Ni1 C1 C2 C3 179.88(16) . . . . ?
Ni1 C1 C6 C5 179.27(16) . . . . ?
Ni1 C1 C6 C7 2.2(2) . . . . ?
P1 Ni1 C1 C2 -0.37(17) . . . . ?
P1 Ni1 C1 C6 -179.77(16) . . . . ?
P1 O1 C2 C1 2.3(2) . . . . ?
P1 O1 C2 C3 -178.69(17) . . . . ?
O1 P1 C12 C13 -65.61(16) . . . . ?
O1 P1 C12 C14 170.37(15) . . . . ?
O1 P1 C15 C16 -58.31(18) . . . . ?
O1 P1 C15 C17 66.31(16) . . . . ?
O1 C2 C3 C4 -178.1(2) . . . . ?
O2 C10 C11 N1 59.4(2) . . . . ?
N1 Ni1 C1 C2 -174.15(19) . . . . ?
N1 Ni1 C1 C6 6.45(16) . . . . ?
N1 C8 C9 O2 -54.8(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C6 C7 N1 -12.9(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C6 C7 -177.23(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C7 177.7(2) . . . . ?
C5 C6 C7 N1 170.15(19) . . . . ?
C6 C1 C2 O1 178.23(18) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 N1 C8 C9 -69.7(2) . . . . ?
C7 N1 C11 C10 68.2(2) . . . . ?
C8 N1 C7 C6 -97.61(19) . . . . ?
C8 N1 C11 C10 -53.2(2) . . . . ?
C9 O2 C10 C11 -60.7(2) . . . . ?
C10 O2 C9 C8 58.3(2) . . . . ?
C11 N1 C7 C6 142.87(17) . . . . ?
C11 N1 C8 C9 51.1(2) . . . . ?
C12 P1 O1 C2 119.50(14) . . . . ?
C12 P1 C15 C16 49.57(19) . . . . ?
C12 P1 C15 C17 174.18(15) . . . . ?
C15 P1 O1 C2 -126.52(14) . . . . ?
C15 P1 C12 C13 -174.88(15) . . . . ?
C15 P1 C12 C14 61.10(18) . . . . ?
