#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:06:29 +0200 (lun 06 de sep de 2021) $
#$Revision: 268878 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060664.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_7060664
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
'C27 H35 N3 Ni O2 P, C0.69 H1.38 Cl1.38, F6 Sb'
_chemical_formula_sum            'C27.69 H36.38 Cl1.38 F6 N3 Ni O2 P Sb'
_chemical_formula_weight         817.61
_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             2021-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.070(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5548(7)
_cell_length_b                   15.2342(7)
_cell_length_c                   14.8051(8)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.512
_cell_measurement_theta_min      4.173
_cell_volume                     3269.9(3)
_computing_cell_refinement
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2020) V8.40B; 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    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.990
_diffrn_measured_fraction_theta_max 0.972
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40637
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.618
_diffrn_reflns_theta_min         4.083
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.0291265
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.81
_exptl_absorpt_coefficient_mu    9.343
_exptl_absorpt_correction_T_max  0.2260
_exptl_absorpt_correction_T_min  0.0798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.3531.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.098
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+47.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6061
_reflns_number_total             6314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01355f2.cif
_cod_data_source_block           naser79
_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               7060664
_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   0.461
_shelx_estimated_absorpt_t_min   0.327
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.064) H4(0.067) H5(0.058) H7A(0.052) H7B(0.052) H8A(0.052)
 H8B(0.052) H9A(0.055) H9B(0.055) H10A(0.059) H10B(0.059) H11A(0.052)
 H11B(0.052) H12(0.059) H13A(0.082) H13B(0.082) H13C(0.082) H14A(0.087)
 H14B(0.087) H14C(0.087) H15(0.06) H16A(0.097) H16B(0.097) H16C(0.097)
 H17A(0.097) H17B(0.097) H17C(0.097) H18(0.06) H19(0.062) H20(0.059) H21(0.052)
 H24(0.058) H25(0.063) H26(0.056) H27(0.057) H30C(0.082) H30D(0.082)
 H30A(0.082) H30B(0.082)
 Fixed X: H3(0.33751) H4(0.289346) H5(0.283456) H7A(0.244371) H7B(0.32921)
 H8A(0.374945) H8B(0.274448) H9A(0.323046) H9B(0.338558) H10A(0.552114)
 H10B(0.451868) H11A(0.486015) H11B(0.508863) H12(0.552559) H13A(0.56476)
 H13B(0.647753) H13C(0.562608) H14A(0.524917) H14B(0.620875) H14C(0.530082)
 H15(0.367028) H16A(0.454339) H16B(0.353775) H16C(0.383257) H17A(0.229944)
 H17B(0.218678) H17C(0.226264) H18(0.141282) H19(0.000541) H20(-0.001996)
 H21(0.136343) H24(0.267587) H25(0.416549) H26(0.544226) H27(0.520866)
 H30C(0.42572) H30D(0.455198) H30A(0.500622) H30B(0.410564)
 Fixed Y: H3(-0.08898) H4(-0.129192) H5(-0.023902) H7A(0.17588) H7B(0.135714)
 H8A(0.3636) H8B(0.324451) H9A(0.274594) H9B(0.378483) H10A(0.21741)
 H10B(0.178005) H11A(0.153184) H11B(0.254784) H12(0.235656) H13A(0.072023)
 H13B(0.139936) H13C(0.165312) H14A(0.15351) H14B(0.121623) H14C(0.063188)
 H15(0.168475) H16A(0.296923) H16B(0.323161) H16C(0.345031) H17A(0.26304)
 H17B(0.222523) H17C(0.158867) H18(0.17243) H19(0.238414) H20(0.382787)
 H21(0.464948) H24(0.53006) H25(0.591094) H26(0.498574) H27(0.347726)
 H30C(0.435432) H30D(0.406795) H30A(0.430689) H30B(0.409843)
 Fixed Z: H3(0.665891) H4(0.514151) H5(0.39931) H7A(0.40518) H7B(0.356362)
 H8A(0.442972) H8B(0.415119) H9A(0.275376) H9B(0.284955) H10A(0.326773)
 H10B(0.297472) H11A(0.453172) H11B(0.470396) H12(0.766829) H13A(0.675069)
 H13B(0.696274) H13C(0.625234) H14A(0.898013) H14B(0.864186) H14C(0.843501)
 H15(0.875123) H16A(0.882448) H16B(0.909172) H16C(0.810027) H17A(0.764923)
 H17B(0.863062) H17C(0.778056) H18(0.554624) H19(0.57659) H20(0.619805)
 H21(0.638215) H24(0.633348) H25(0.637677) H26(0.637482) H27(0.624926)
 H30C(0.066196) H30D(0.169056) H30A(0.173904) H30B(0.107149)
;
_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 0.23889(4) 0.62910(4) 0.39823(4) 0.04086(19) Uani 1 1 d . . . . .
F1 F 0.2958(4) 0.5186(4) 0.3948(4) 0.0526(15) Uani 1 1 d . . . . .
F2 F 0.1468(4) 0.5911(4) 0.3088(4) 0.0521(14) Uani 1 1 d . . . . .
F3 F 0.3100(4) 0.6699(4) 0.3048(4) 0.0483(13) Uani 1 1 d . . . . .
F4 F 0.1671(4) 0.5878(4) 0.4909(4) 0.0521(15) Uani 1 1 d . . . . .
F5 F 0.3328(4) 0.6673(5) 0.4858(4) 0.0601(16) Uani 1 1 d . . . . .
F6 F 0.1808(4) 0.7396(4) 0.4024(5) 0.0576(16) Uani 1 1 d . . . . .
Ni1 Ni 0.36206(10) 0.22536(10) 0.59430(11) 0.0382(4) Uani 1 1 d . . . . .
P1 P 0.40574(17) 0.17506(16) 0.72466(18) 0.0420(6) Uani 1 1 d . . . . .
O1 O 0.3782(5) 0.0687(4) 0.7258(5) 0.0496(17) Uani 1 1 d . . . . .
O2 O 0.4554(5) 0.3090(5) 0.2998(5) 0.0493(17) Uani 1 1 d . . . . .
N1 N 0.3700(5) 0.2297(5) 0.4526(5) 0.0389(17) Uani 1 1 d . . . . .
N21 N 0.2208(5) 0.2754(5) 0.5811(6) 0.0405(18) Uani 1 1 d . . . . .
N31 N 0.3844(5) 0.3500(5) 0.6157(5) 0.0360(16) Uani 1 1 d . . . . .
C1 C 0.3425(6) 0.1045(6) 0.5717(7) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.3507(7) 0.0412(7) 0.6395(7) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.3320(7) -0.0458(7) 0.6194(9) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.337510 -0.088980 0.665891 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3043(8) -0.0698(7) 0.5285(8) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.289346 -0.129192 0.514151 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2989(7) -0.0067(7) 0.4605(8) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.283456 -0.023902 0.399310 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3164(6) 0.0831(7) 0.4812(7) 0.045(2) Uani 1 1 d . . . . .
C7 C 0.3091(7) 0.1557(6) 0.4151(7) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.244371 0.175880 0.405180 0.052 Uiso 1 1 calc R U . . .
H7B H 0.329210 0.135714 0.356362 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3411(7) 0.3155(6) 0.4096(7) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.374945 0.363600 0.442972 0.052 Uiso 1 1 calc R U . . .
H8B H 0.274448 0.324451 0.415119 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3590(7) 0.3207(7) 0.3099(7) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.323046 0.274594 0.275376 0.055 Uiso 1 1 calc R U . . .
H9B H 0.338558 0.378483 0.284955 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4855(7) 0.2244(7) 0.3337(7) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.552114 0.217410 0.326773 0.059 Uiso 1 1 calc R U . . .
H10B H 0.451868 0.178005 0.297472 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4685(6) 0.2135(7) 0.4337(7) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.486015 0.153184 0.453172 0.052 Uiso 1 1 calc R U . . .
H11B H 0.508863 0.254784 0.470396 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5313(7) 0.1736(7) 0.7579(7) 0.049(2) Uani 1 1 d . . . . .
H12 H 0.552559 0.235656 0.766829 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5810(7) 0.1342(8) 0.6819(8) 0.055(3) Uani 1 1 d . . . . .
H13A H 0.564760 0.072023 0.675069 0.082 Uiso 1 1 calc R U . . .
H13B H 0.647753 0.139936 0.696274 0.082 Uiso 1 1 calc R U . . .
H13C H 0.562608 0.165312 0.625234 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5539(8) 0.1233(8) 0.8495(8) 0.058(3) Uani 1 1 d . . . . .
H14A H 0.524917 0.153510 0.898013 0.087 Uiso 1 1 calc R U . . .
H14B H 0.620875 0.121623 0.864186 0.087 Uiso 1 1 calc R U . . .
H14C H 0.530082 0.063188 0.843501 0.087 Uiso 1 1 calc R U . . .
C15 C 0.3518(7) 0.2123(7) 0.8258(7) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.367028 0.168475 0.875123 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3892(9) 0.3026(7) 0.8600(8) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.454339 0.296923 0.882448 0.097 Uiso 1 1 calc R U . . .
H16B H 0.353775 0.323161 0.909172 0.097 Uiso 1 1 calc R U . . .
H16C H 0.383257 0.345031 0.810027 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2474(8) 0.2144(8) 0.8062(9) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.229944 0.263040 0.764923 0.097 Uiso 1 1 calc R U . . .
H17B H 0.218678 0.222523 0.863062 0.097 Uiso 1 1 calc R U . . .
H17C H 0.226264 0.158867 0.778056 0.097 Uiso 1 1 calc R U . . .
C18 C 0.1407(6) 0.2326(7) 0.5715(7) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.141282 0.172430 0.554624 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0561(7) 0.2713(7) 0.5849(8) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.000541 0.238414 0.576590 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0550(7) 0.3557(7) 0.6097(7) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.001996 0.382787 0.619805 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1365(6) 0.4049(7) 0.6209(7) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.136343 0.464948 0.638215 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2185(7) 0.3612(6) 0.6054(6) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3105(6) 0.4043(6) 0.6179(7) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.3200(7) 0.4937(7) 0.6290(8) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.267587 0.530060 0.633348 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4083(7) 0.5293(7) 0.6337(8) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.416549 0.591094 0.637677 0.063 Uiso 1 1 calc R U . . .
C26 C 0.4835(6) 0.4752(7) 0.6327(7) 0.046(2) Uani 1 1 d . . . . .
H26 H 0.544226 0.498574 0.637482 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4689(7) 0.3855(7) 0.6244(7) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.520866 0.347726 0.624926 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4027(3) 0.5513(3) 0.1643(3) 0.0587(10) Uani 0.690(3) 1 d D . P A .
Cl2A Cl 0.5777(4) 0.4819(3) 0.1092(4) 0.0533(14) Uani 0.459(3) 1 d D U P A 1
Cl2B Cl 0.5205(11) 0.4799(9) 0.0287(10) 0.080(4) Uani 0.231(3) 1 d D U P A -2
C30 C 0.4578(10) 0.4550(11) 0.1245(12) 0.068(5) Uani 0.690(3) 1 d D . P . .
H30A H 0.500622 0.430689 0.173904 0.082 Uiso 0.231(3) 1 calc R U P A -2
H30B H 0.410564 0.409843 0.107149 0.082 Uiso 0.231(3) 1 calc R U P A -2
H30C H 0.425720 0.435432 0.066196 0.082 Uiso 0.459(3) 1 calc R U P A 1
H30D H 0.455198 0.406795 0.169056 0.082 Uiso 0.459(3) 1 calc R U P A 1
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'
Cl Cl 0.3639 0.7018 '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 F2 89.6(3) . . ?
F1 Sb1 F3 90.2(3) . . ?
F1 Sb1 F4 89.7(3) . . ?
F1 Sb1 F5 90.0(3) . . ?
F1 Sb1 F6 179.4(3) . . ?
F2 Sb1 F3 89.3(2) . . ?
F2 Sb1 F4 90.2(2) . . ?
F2 Sb1 F5 178.8(3) . . ?
F3 Sb1 F4 179.5(3) . . ?
F5 Sb1 F3 89.5(3) . . ?
F5 Sb1 F4 91.0(3) . . ?
F6 Sb1 F2 90.2(3) . . ?
F6 Sb1 F3 90.4(3) . . ?
F6 Sb1 F4 89.7(3) . . ?
F6 Sb1 F5 90.1(3) . . ?
P1 Ni1 N21 114.3(2) . . ?
N1 Ni1 P1 151.2(2) . . ?
N1 Ni1 N21 92.0(3) . . ?
N31 Ni1 P1 99.9(2) . . ?
N31 Ni1 N1 96.2(3) . . ?
N31 Ni1 N21 79.5(3) . . ?
C1 Ni1 P1 80.6(3) . . ?
C1 Ni1 N1 82.8(4) . . ?
C1 Ni1 N21 101.5(3) . . ?
C1 Ni1 N31 178.7(4) . . ?
O1 P1 Ni1 107.9(3) . . ?
O1 P1 C12 102.6(4) . . ?
O1 P1 C15 99.8(4) . . ?
C12 P1 Ni1 117.1(4) . . ?
C15 P1 Ni1 120.9(4) . . ?
C15 P1 C12 105.6(5) . . ?
C2 O1 P1 109.7(7) . . ?
C9 O2 C10 110.2(7) . . ?
C7 N1 Ni1 105.1(6) . . ?
C8 N1 Ni1 114.3(6) . . ?
C8 N1 C7 111.3(7) . . ?
C8 N1 C11 107.5(7) . . ?
C11 N1 Ni1 108.4(6) . . ?
C11 N1 C7 110.3(7) . . ?
C18 N21 Ni1 130.2(7) . . ?
C18 N21 C22 117.3(8) . . ?
C22 N21 Ni1 110.9(6) . . ?
C23 N31 Ni1 118.4(6) . . ?
C27 N31 Ni1 123.2(7) . . ?
C27 N31 C23 118.3(8) . . ?
C2 C1 Ni1 123.2(8) . . ?
C2 C1 C6 121.9(9) . . ?
C6 C1 Ni1 114.9(8) . . ?
O1 C2 C1 117.5(10) . . ?
O1 C2 C3 121.9(10) . . ?
C3 C2 C1 120.6(10) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(10) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(10) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.4(10) . . ?
C1 C6 C7 117.3(9) . . ?
C5 C6 C7 125.3(10) . . ?
N1 C7 H7A 110.1 . . ?
N1 C7 H7B 110.1 . . ?
C6 C7 N1 108.1(8) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.0(8) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O2 C9 C8 110.3(8) . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O2 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
O2 C10 C11 111.4(8) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N1 C11 C10 113.6(8) . . ?
N1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
P1 C12 H12 108.1 . . ?
C13 C12 P1 109.4(7) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 111.8(9) . . ?
C14 C12 P1 111.3(7) . . ?
C14 C12 H12 108.1 . . ?
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 107.8 . . ?
C16 C15 P1 112.2(7) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 P1 110.0(8) . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 111.1(9) . . ?
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 H18 118.2 . . ?
N21 C18 C19 123.6(10) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.5(10) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(10) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.8(9) . . ?
C22 C21 H21 121.6 . . ?
N21 C22 C21 122.8(9) . . ?
N21 C22 C23 114.5(8) . . ?
C21 C22 C23 122.6(9) . . ?
N31 C23 C22 115.8(8) . . ?
N31 C23 C24 122.2(9) . . ?
C24 C23 C22 122.0(9) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(10) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.5(9) . . ?
C27 C26 H26 120.7 . . ?
N31 C27 C26 122.6(9) . . ?
N31 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
Cl1 C30 Cl2A 108.4(9) . . ?
Cl1 C30 H30A 109.4 . . ?
Cl1 C30 H30B 109.4 . . ?
Cl1 C30 H30C 110.0 . . ?
Cl1 C30 H30D 110.0 . . ?
Cl2A C30 H30C 110.0 . . ?
Cl2A C30 H30D 110.0 . . ?
Cl2B C30 Cl1 111.1(10) . . ?
Cl2B C30 H30A 109.4 . . ?
Cl2B C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
H30C C30 H30D 108.4 . . ?
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
Sb1 F1 1.879(5) . ?
Sb1 F2 1.890(6) . ?
Sb1 F3 1.904(5) . ?
Sb1 F4 1.904(5) . ?
Sb1 F5 1.891(6) . ?
Sb1 F6 1.887(6) . ?
Ni1 P1 2.121(3) . ?
Ni1 N1 2.113(8) . ?
Ni1 N21 2.185(7) . ?
Ni1 N31 1.948(7) . ?
Ni1 C1 1.889(9) . ?
P1 O1 1.670(7) . ?
P1 C12 1.851(11) . ?
P1 C15 1.840(10) . ?
O1 C2 1.371(12) . ?
O2 C9 1.436(12) . ?
O2 C10 1.437(12) . ?
N1 C7 1.508(11) . ?
N1 C8 1.498(12) . ?
N1 C11 1.505(11) . ?
N21 C18 1.332(12) . ?
N21 C22 1.357(12) . ?
N31 C23 1.359(11) . ?
N31 C27 1.338(12) . ?
C1 C2 1.388(14) . ?
C1 C6 1.398(14) . ?
C2 C3 1.380(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(14) . ?
C6 C7 1.474(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.514(14) . ?
C12 C14 1.566(15) . ?
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 1.549(16) . ?
C15 C17 1.523(15) . ?
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 H18 0.9500 . ?
C18 C19 1.395(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.339(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(13) . ?
C22 C23 1.488(13) . ?
C23 C24 1.377(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(14) . ?
C27 H27 0.9500 . ?
Cl1 C30 1.796(12) . ?
Cl2A C30 1.826(14) . ?
Cl2B C30 1.794(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 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 P1 O1 C2 10.5(7) . . . . ?
Ni1 P1 C12 C13 -48.1(8) . . . . ?
Ni1 P1 C12 C14 -172.2(6) . . . . ?
Ni1 P1 C15 C16 -79.2(8) . . . . ?
Ni1 P1 C15 C17 45.0(9) . . . . ?
Ni1 N1 C7 C6 -34.5(8) . . . . ?
Ni1 N1 C8 C9 172.7(6) . . . . ?
Ni1 N1 C11 C10 -174.0(7) . . . . ?
Ni1 N21 C18 C19 164.5(8) . . . . ?
Ni1 N21 C22 C21 -166.9(8) . . . . ?
Ni1 N21 C22 C23 10.8(10) . . . . ?
Ni1 N31 C23 C22 1.3(11) . . . . ?
Ni1 N31 C23 C24 -177.3(8) . . . . ?
Ni1 N31 C27 C26 174.9(8) . . . . ?
Ni1 C1 C2 O1 -2.9(13) . . . . ?
Ni1 C1 C2 C3 177.3(8) . . . . ?
Ni1 C1 C6 C5 -178.8(7) . . . . ?
Ni1 C1 C6 C7 1.2(11) . . . . ?
P1 Ni1 C1 C2 7.7(8) . . . . ?
P1 Ni1 C1 C6 -174.1(7) . . . . ?
P1 O1 C2 C1 -5.7(11) . . . . ?
P1 O1 C2 C3 174.0(8) . . . . ?
O1 P1 C12 C13 69.8(8) . . . . ?
O1 P1 C12 C14 -54.3(8) . . . . ?
O1 P1 C15 C16 162.9(8) . . . . ?
O1 P1 C15 C17 -72.9(8) . . . . ?
O1 C2 C3 C4 -179.7(9) . . . . ?
O2 C10 C11 N1 54.7(11) . . . . ?
N1 Ni1 C1 C2 164.1(9) . . . . ?
N1 Ni1 C1 C6 -17.7(7) . . . . ?
N1 C8 C9 O2 -59.4(10) . . . . ?
N21 Ni1 C1 C2 -105.4(8) . . . . ?
N21 Ni1 C1 C6 72.9(7) . . . . ?
N21 C18 C19 C20 -0.7(18) . . . . ?
N21 C22 C23 N31 -8.7(13) . . . . ?
N21 C22 C23 C24 170.0(10) . . . . ?
N31 C23 C24 C25 3.1(16) . . . . ?
C1 C2 C3 C4 0.1(15) . . . . ?
C1 C6 C7 N1 24.2(12) . . . . ?
C2 C1 C6 C5 -0.5(14) . . . . ?
C2 C1 C6 C7 179.5(9) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C3 C4 C5 C6 -3.3(16) . . . . ?
C4 C5 C6 C1 2.5(14) . . . . ?
C4 C5 C6 C7 -177.5(10) . . . . ?
C5 C6 C7 N1 -155.8(9) . . . . ?
C6 C1 C2 O1 179.0(9) . . . . ?
C6 C1 C2 C3 -0.8(15) . . . . ?
C7 N1 C8 C9 -68.5(10) . . . . ?
C7 N1 C11 C10 71.5(10) . . . . ?
C8 N1 C7 C6 -158.6(8) . . . . ?
C8 N1 C11 C10 -50.0(10) . . . . ?
C9 O2 C10 C11 -58.6(10) . . . . ?
C10 O2 C9 C8 60.7(10) . . . . ?
C11 N1 C7 C6 82.2(10) . . . . ?
C11 N1 C8 C9 52.4(10) . . . . ?
C12 P1 O1 C2 -113.8(7) . . . . ?
C12 P1 C15 C16 56.8(9) . . . . ?
C12 P1 C15 C17 -179.0(8) . . . . ?
C15 P1 O1 C2 137.6(7) . . . . ?
C15 P1 C12 C13 173.9(8) . . . . ?
C15 P1 C12 C14 49.8(9) . . . . ?
C18 N21 C22 C21 0.4(15) . . . . ?
C18 N21 C22 C23 178.1(9) . . . . ?
C18 C19 C20 C21 0.8(17) . . . . ?
C19 C20 C21 C22 -0.3(16) . . . . ?
C20 C21 C22 N21 -0.3(15) . . . . ?
C20 C21 C22 C23 -177.8(9) . . . . ?
C21 C22 C23 N31 169.0(9) . . . . ?
C21 C22 C23 C24 -12.3(15) . . . . ?
C22 N21 C18 C19 0.1(16) . . . . ?
C22 C23 C24 C25 -175.5(10) . . . . ?
C23 N31 C27 C26 -2.1(15) . . . . ?
C23 C24 C25 C26 -3.8(17) . . . . ?
C24 C25 C26 C27 1.7(17) . . . . ?
C25 C26 C27 N31 1.3(17) . . . . ?
C27 N31 C23 C22 178.4(9) . . . . ?
C27 N31 C23 C24 -0.2(15) . . . . ?
