#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:06:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060662.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_7060662
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         'C44 H62 N4 Ni2 O4 P2, C4 H8 O, 2(F6 Sb)'
_chemical_formula_sum            'C48 H70 F12 N4 Ni2 O5 P2 Sb2'
_chemical_formula_weight         1433.94
_chemical_name_systematic        POCN-Ni-bipy*-Ni-POCN
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-19 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3475(5)
_cell_length_b                   12.6233(4)
_cell_length_c                   24.3404(6)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      2.43
_cell_volume                     5582.3(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.089
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.661
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.3322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1000 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.6364. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       needle
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+7.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9252
_reflns_number_total             10576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01355f2.cif
_cod_data_source_block           1e-naser8
_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               7060662
_shelx_shelxl_version_number     2017/1
_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   0.760
_shelx_estimated_absorpt_t_min   0.366
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C3(H3), C3A(H3A), C6(H6), C6A(H6A)
1.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13A(H13C,H13D), C14(H14A,H14B), C14A(H14C,H14D), C15(H15A,
 H15B), C15A(H15C,H15D), C16(H16C,H16D), C16A(H16A,H16B), C17(H17C,H17D),
 C17A(H17A,H17B), C1B(H,HA), C2B(HF,HG), C3B(HB,HC), C4B(HD,HE)
1.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C8A(H8A), C9(H9), C9A(H9A), C10(H10), C10A(H10A), C18(H18),
 C18A(H18A), C19(H19), C19A(H19A), C21(H21), C21A(H21A), C22(H22), C22A(H22A)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC),
 C4(H4B,H4A,H4C), C4A(H4AA,H4AB,H4AC), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Ni1 Ni 0.96009(3) 0.57628(4) 0.17211(2) 0.02409(13) Uani 1 1 d . . . . .
Ni1A Ni 0.50900(3) 0.33613(4) 0.39481(2) 0.02213(12) Uani 1 1 d . . . . .
P1 P 0.89776(5) 0.62200(7) 0.09537(4) 0.02731(18) Uani 1 1 d . . . . .
P1A P 0.52093(5) 0.16960(6) 0.40846(4) 0.02497(17) Uani 1 1 d . . . . .
O1 O 0.95163(13) 0.6928(2) 0.06050(10) 0.0306(5) Uani 1 1 d . . . . .
O1A O 0.46024(14) 0.13333(19) 0.44872(10) 0.0320(5) Uani 1 1 d . . . . .
O2 O 1.03432(15) 0.3004(2) 0.25930(10) 0.0348(6) Uani 1 1 d . . . . .
O2A O 0.43470(15) 0.6568(2) 0.30327(11) 0.0394(6) Uani 1 1 d . . . . .
N1 N 1.04870(15) 0.5218(2) 0.22648(11) 0.0259(6) Uani 1 1 d . . . . .
N1A N 0.46538(15) 0.4849(2) 0.38414(11) 0.0245(6) Uani 1 1 d . . . . .
N2 N 0.87895(15) 0.5204(2) 0.20665(11) 0.0270(6) Uani 1 1 d . . . . .
N2A N 0.58895(15) 0.3584(2) 0.35140(11) 0.0250(6) Uani 1 1 d . . . . .
C1 C 0.8329(2) 0.8089(4) 0.1209(2) 0.0506(11) Uani 1 1 d . . . . .
H1A H 0.848264 0.795252 0.159603 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.789639 0.852628 0.116728 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.871590 0.844723 0.105604 0.076 Uiso 1 1 calc GR . . . .
C1A C 0.6186(3) 0.1614(5) 0.5043(2) 0.0757(18) Uani 1 1 d . . . . .
H1AA H 0.629454 0.235505 0.501845 0.114 Uiso 1 1 calc GR . . . .
H1AB H 0.659406 0.126093 0.525697 0.114 Uiso 1 1 calc GR . . . .
H1AC H 0.575349 0.152431 0.521869 0.114 Uiso 1 1 calc GR . . . .
C2 C 0.7521(2) 0.6478(4) 0.11285(18) 0.0469(11) Uani 1 1 d . . . . .
H2A H 0.742481 0.581908 0.093508 0.070 Uiso 1 1 calc GR . . . .
H2B H 0.708824 0.691379 0.107111 0.070 Uiso 1 1 calc GR . . . .
H2C H 0.765153 0.634247 0.151793 0.070 Uiso 1 1 calc GR . . . .
C2A C 0.6705(2) 0.1280(4) 0.4137(2) 0.0602(14) Uani 1 1 d . . . . .
H2AA H 0.657036 0.104333 0.376202 0.090 Uiso 1 1 calc GR . . . .
H2AB H 0.711522 0.087248 0.431078 0.090 Uiso 1 1 calc GR . . . .
H2AC H 0.683888 0.201551 0.413729 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.81577(19) 0.7051(3) 0.09072(15) 0.0357(8) Uani 1 1 d . . . . .
H3 H 0.800132 0.721245 0.051463 0.043 Uiso 1 1 calc R . . . .
C3A C 0.6053(2) 0.1137(3) 0.44579(18) 0.0428(10) Uani 1 1 d . . . . .
H3A H 0.597449 0.037414 0.449695 0.051 Uiso 1 1 calc R . . . .
C4 C 0.9448(2) 0.4391(3) 0.05253(15) 0.0352(8) Uani 1 1 d . . . . .
H4B H 0.936642 0.383967 0.025194 0.053 Uiso 1 1 calc GR . . . .
H4A H 0.954975 0.408087 0.088801 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.985971 0.481559 0.045572 0.053 Uiso 1 1 calc GR . . . .
C4A C 0.4263(2) 0.1303(3) 0.31211(16) 0.0384(9) Uani 1 1 d . . . . .
H4AA H 0.385343 0.120320 0.332201 0.058 Uiso 1 1 calc GR . . . .
H4AB H 0.417535 0.092460 0.277601 0.058 Uiso 1 1 calc GR . . . .
H4AC H 0.431960 0.204364 0.304888 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.8476(2) 0.5420(4) -0.01073(16) 0.0461(10) Uani 1 1 d . . . . .
H5A H 0.801815 0.579240 -0.011646 0.069 Uiso 1 1 calc GR . . . .
H5B H 0.840201 0.480046 -0.033703 0.069 Uiso 1 1 calc GR . . . .
H5C H 0.883096 0.587389 -0.024303 0.069 Uiso 1 1 calc GR . . . .
C5A C 0.4883(2) -0.0293(3) 0.36037(17) 0.0410(9) Uani 1 1 d . . . . .
H5AA H 0.533614 -0.054948 0.380429 0.061 Uiso 1 1 calc GR . . . .
H5AB H 0.476660 -0.068912 0.326605 0.061 Uiso 1 1 calc GR . . . .
H5AC H 0.449465 -0.037762 0.382697 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.8759(2) 0.5089(3) 0.04936(15) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.837197 0.467618 0.063379 0.041 Uiso 1 1 calc R . . . .
C6A C 0.49641(19) 0.0883(3) 0.34659(14) 0.0294(7) Uani 1 1 d . . . . .
H6A H 0.536375 0.094439 0.323939 0.035 Uiso 1 1 calc R . . . .
C7 C 1.02229(18) 0.6986(3) 0.08980(14) 0.0264(7) Uani 1 1 d . . . . .
C7A C 0.42341(18) 0.2216(3) 0.46519(13) 0.0268(7) Uani 1 1 d . . . . .
C8 C 1.07794(19) 0.7518(3) 0.06818(14) 0.0296(7) Uani 1 1 d . . . . .
H8 H 1.069652 0.784544 0.033656 0.036 Uiso 1 1 calc R . . . .
C8A C 0.3730(2) 0.2109(3) 0.50249(14) 0.0318(8) Uani 1 1 d . . . . .
H8A H 0.364774 0.145716 0.518350 0.038 Uiso 1 1 calc R . . . .
C9 C 1.14691(19) 0.7539(3) 0.10050(15) 0.0322(8) Uani 1 1 d . . . . .
H9 H 1.185772 0.786945 0.086555 0.039 Uiso 1 1 calc R . . . .
C9A C 0.33554(19) 0.3010(3) 0.51513(14) 0.0325(8) Uani 1 1 d . . . . .
H9A H 0.301446 0.296012 0.539929 0.039 Uiso 1 1 calc R . . . .
C10 C 1.15938(19) 0.7082(3) 0.15300(15) 0.0312(7) Uani 1 1 d . . . . .
H10 H 1.205675 0.711518 0.174074 0.037 Uiso 1 1 calc R . . . .
C10A C 0.34767(19) 0.3982(3) 0.49170(14) 0.0321(8) Uani 1 1 d . . . . .
H10A H 0.320603 0.457224 0.499630 0.038 Uiso 1 1 calc R . . . .
C11 C 1.10148(19) 0.6574(3) 0.17345(14) 0.0266(7) Uani 1 1 d . . . . .
C11A C 0.40116(18) 0.4072(3) 0.45586(13) 0.0257(7) Uani 1 1 d . . . . .
C12 C 1.03296(18) 0.6490(3) 0.14135(14) 0.0245(7) Uani 1 1 d . . . . .
C12A C 0.43869(17) 0.3181(3) 0.44204(13) 0.0239(7) Uani 1 1 d . . . . .
C13 C 1.10451(19) 0.6092(3) 0.23027(14) 0.0297(7) Uani 1 1 d . . . . .
H13A H 1.153317 0.581267 0.242567 0.036 Uiso 1 1 calc R . . . .
H13B H 1.093415 0.662331 0.256669 0.036 Uiso 1 1 calc R . . . .
C13A C 0.4241(2) 0.5095(3) 0.43199(14) 0.0311(7) Uani 1 1 d . . . . .
H13C H 0.455322 0.549283 0.460160 0.037 Uiso 1 1 calc R . . . .
H13D H 0.381018 0.552120 0.419220 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0415(2) 0.4888(3) 0.28458(14) 0.0308(7) Uani 1 1 d . . . . .
H14A H 1.014636 0.543072 0.301619 0.037 Uiso 1 1 calc R . . . .
H14B H 1.090201 0.483695 0.305770 0.037 Uiso 1 1 calc R . . . .
C14A C 0.5173(2) 0.5730(3) 0.37591(16) 0.0320(8) Uani 1 1 d . . . . .
H14C H 0.548927 0.550472 0.349344 0.038 Uiso 1 1 calc R . . . .
H14D H 0.548290 0.586805 0.410809 0.038 Uiso 1 1 calc R . . . .
C15 C 1.0021(2) 0.3834(3) 0.28769(15) 0.0315(7) Uani 1 1 d . . . . .
H15A H 1.003324 0.363667 0.326320 0.038 Uiso 1 1 calc R . . . .
H15B H 0.950995 0.391566 0.271701 0.038 Uiso 1 1 calc R . . . .
C15A C 0.4791(2) 0.6750(3) 0.35547(17) 0.0383(9) Uani 1 1 d . . . . .
H15C H 0.448437 0.699793 0.382258 0.046 Uiso 1 1 calc R . . . .
H15D H 0.515460 0.729137 0.351418 0.046 Uiso 1 1 calc R . . . .
C16 C 1.0351(2) 0.3313(3) 0.20260(15) 0.0338(8) Uani 1 1 d . . . . .
H16C H 0.985130 0.344535 0.185084 0.041 Uiso 1 1 calc R . . . .
H16D H 1.055160 0.274111 0.182689 0.041 Uiso 1 1 calc R . . . .
C16A C 0.3791(2) 0.5798(3) 0.30970(16) 0.0368(8) Uani 1 1 d . . . . .
H16A H 0.348813 0.568537 0.274247 0.044 Uiso 1 1 calc R . . . .
H16B H 0.347761 0.606511 0.335525 0.044 Uiso 1 1 calc R . . . .
C17 C 1.08076(19) 0.4295(3) 0.19935(14) 0.0300(7) Uani 1 1 d . . . . .
H17C H 1.130451 0.416542 0.217511 0.036 Uiso 1 1 calc R . . . .
H17D H 1.083283 0.446208 0.160766 0.036 Uiso 1 1 calc R . . . .
C17A C 0.41290(19) 0.4751(3) 0.33100(14) 0.0289(7) Uani 1 1 d . . . . .
H17A H 0.373652 0.426760 0.336952 0.035 Uiso 1 1 calc R . . . .
H17B H 0.438904 0.444459 0.302767 0.035 Uiso 1 1 calc R . . . .
C18 C 0.85949(18) 0.5760(3) 0.24970(14) 0.0277(7) Uani 1 1 d . . . . .
H18 H 0.885021 0.637859 0.260574 0.033 Uiso 1 1 calc R . . . .
C18A C 0.64920(18) 0.4075(3) 0.37702(14) 0.0277(7) Uani 1 1 d . . . . .
H18A H 0.652308 0.420845 0.414852 0.033 Uiso 1 1 calc R . . . .
C19 C 0.80336(18) 0.5447(3) 0.27816(14) 0.0297(7) Uani 1 1 d . . . . .
H19 H 0.791635 0.585122 0.307656 0.036 Uiso 1 1 calc R . . . .
C19A C 0.70667(18) 0.4391(3) 0.34988(14) 0.0268(7) Uani 1 1 d . . . . .
H19A H 0.746776 0.474778 0.368945 0.032 Uiso 1 1 calc R . . . .
C20 C 0.76424(17) 0.4526(3) 0.26275(13) 0.0255(7) Uani 1 1 d . . . . .
C20A C 0.70397(17) 0.4167(3) 0.29337(14) 0.0252(7) Uani 1 1 d . . . . .
C21 C 0.78343(19) 0.3963(3) 0.21756(15) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.758065 0.335002 0.205453 0.036 Uiso 1 1 calc R . . . .
C21A C 0.64364(18) 0.3604(3) 0.26763(14) 0.0276(7) Uani 1 1 d . . . . .
H21A H 0.641116 0.340619 0.230609 0.033 Uiso 1 1 calc R . . . .
C22 C 0.84008(18) 0.4322(3) 0.19108(15) 0.0296(7) Uani 1 1 d . . . . .
H22 H 0.852167 0.393862 0.161011 0.036 Uiso 1 1 calc R . . . .
C22A C 0.58745(18) 0.3341(3) 0.29737(14) 0.0264(7) Uani 1 1 d . . . . .
H22A H 0.546811 0.298024 0.279320 0.032 Uiso 1 1 calc R . . . .
O1B O 0.93467(18) 0.6205(2) 0.37785(12) 0.0502(7) Uani 1 1 d . . . . .
C1B C 0.9341(3) 0.5186(4) 0.40100(17) 0.0506(11) Uani 1 1 d . . . . .
H H 0.984089 0.492965 0.410706 0.061 Uiso 1 1 calc R . . . .
HA H 0.907875 0.469898 0.374412 0.061 Uiso 1 1 calc R . . . .
C2B C 0.8964(3) 0.5250(4) 0.4522(2) 0.0652(14) Uani 1 1 d . . . . .
HF H 0.852249 0.481798 0.448086 0.078 Uiso 1 1 calc R . . . .
HG H 0.929020 0.501478 0.484756 0.078 Uiso 1 1 calc R . . . .
C3B C 0.8778(4) 0.6398(4) 0.4568(2) 0.0739(17) Uani 1 1 d . . . . .
HB H 0.885985 0.663455 0.495073 0.089 Uiso 1 1 calc R . . . .
HC H 0.827150 0.653800 0.441275 0.089 Uiso 1 1 calc R . . . .
C4B C 0.9311(3) 0.6924(4) 0.42284(19) 0.0536(12) Uani 1 1 d . . . . .
HD H 0.912908 0.761131 0.409330 0.064 Uiso 1 1 calc R . . . .
HE H 0.979168 0.701399 0.444643 0.064 Uiso 1 1 calc R . . . .
Sb1 Sb 0.69565(2) 0.82269(2) 0.31487(2) 0.03373(8) Uani 1 1 d . . . . .
F1 F 0.67562(16) 0.8672(2) 0.38475(9) 0.0540(6) Uani 1 1 d . . . . .
F2 F 0.79323(14) 0.7913(2) 0.34413(12) 0.0604(7) Uani 1 1 d . . . . .
F3 F 0.71430(16) 0.7799(2) 0.24436(10) 0.0605(7) Uani 1 1 d . . . . .
F4 F 0.72193(15) 0.96195(19) 0.29900(10) 0.0527(6) Uani 1 1 d . . . . .
F5 F 0.59709(13) 0.8499(2) 0.28514(10) 0.0482(6) Uani 1 1 d . . . . .
F6 F 0.66930(14) 0.68360(18) 0.33135(12) 0.0505(6) Uani 1 1 d . . . . .
Sb02 Sb 0.80087(2) 0.16518(2) 0.08276(2) 0.03897(8) Uani 1 1 d . . . . .
F00M F 0.73303(18) 0.1218(2) 0.02181(15) 0.0823(11) Uani 1 1 d . . . . .
F00N F 0.8676(2) 0.2127(3) 0.14210(13) 0.0954(13) Uani 1 1 d . . . . .
F00P F 0.7270(2) 0.2459(3) 0.10834(12) 0.1014(14) Uani 1 1 d . . . . .
F01O F 0.8195(3) 0.2810(4) 0.04086(17) 0.133(2) Uani 1 1 d . . . . .
F01T F 0.87355(18) 0.0840(4) 0.06022(18) 0.129(2) Uani 1 1 d . . . . .
F014 F 0.7750(2) 0.0528(3) 0.1242(2) 0.1148(16) 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 0.0181 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
N1 Ni1 P1 158.54(8) . . ?
N2 Ni1 P1 97.34(9) . . ?
N2 Ni1 N1 100.62(11) . . ?
C12 Ni1 P1 80.89(11) . . ?
C12 Ni1 N1 82.92(13) . . ?
C12 Ni1 N2 171.75(13) . . ?
N1A Ni1A P1A 162.65(8) . . ?
N2A Ni1A P1A 99.10(9) . . ?
N2A Ni1A N1A 96.31(11) . . ?
C12A Ni1A P1A 81.27(11) . . ?
C12A Ni1A N1A 84.12(13) . . ?
C12A Ni1A N2A 174.70(13) . . ?
O1 P1 Ni1 108.10(9) . . ?
O1 P1 C3 101.77(16) . . ?
O1 P1 C6 101.77(15) . . ?
C3 P1 Ni1 123.20(13) . . ?
C6 P1 Ni1 111.80(13) . . ?
C6 P1 C3 107.67(18) . . ?
O1A P1A Ni1A 107.65(9) . . ?
O1A P1A C3A 101.14(17) . . ?
O1A P1A C6A 103.02(15) . . ?
C3A P1A Ni1A 121.33(14) . . ?
C3A P1A C6A 106.72(18) . . ?
C6A P1A Ni1A 114.63(12) . . ?
C7 O1 P1 110.3(2) . . ?
C7A O1A P1A 110.1(2) . . ?
C15 O2 C16 109.1(3) . . ?
C15A O2A C16A 109.8(3) . . ?
C13 N1 Ni1 105.3(2) . . ?
C13 N1 C17 107.0(3) . . ?
C14 N1 Ni1 122.1(2) . . ?
C14 N1 C13 107.2(3) . . ?
C14 N1 C17 106.9(3) . . ?
C17 N1 Ni1 107.4(2) . . ?
C13A N1A Ni1A 108.75(19) . . ?
C14A N1A Ni1A 117.1(2) . . ?
C14A N1A C13A 110.4(3) . . ?
C14A N1A C17A 106.8(3) . . ?
C17A N1A Ni1A 103.0(2) . . ?
C17A N1A C13A 110.5(3) . . ?
C18 N2 Ni1 116.7(2) . . ?
C22 N2 Ni1 125.9(2) . . ?
C22 N2 C18 117.4(3) . . ?
C18A N2A Ni1A 116.7(2) . . ?
C18A N2A C22A 117.5(3) . . ?
C22A N2A Ni1A 125.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C1A H1AA 109.5 . . ?
C3A C1A H1AB 109.5 . . ?
C3A C1A H1AC 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
C3A C2A H2AC 109.5 . . ?
P1 C3 H3 107.9 . . ?
C1 C3 P1 110.7(3) . . ?
C1 C3 C2 110.7(4) . . ?
C1 C3 H3 107.9 . . ?
C2 C3 P1 111.6(3) . . ?
C2 C3 H3 107.9 . . ?
P1A C3A H3A 107.6 . . ?
C1A C3A P1A 108.9(3) . . ?
C1A C3A H3A 107.6 . . ?
C2A C3A P1A 111.7(3) . . ?
C2A C3A C1A 113.1(4) . . ?
C2A C3A H3A 107.6 . . ?
H4B C4 H4A 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
C6 C4 H4B 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C4A H4AA 109.5 . . ?
C6A C4A H4AB 109.5 . . ?
C6A C4A H4AC 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
P1 C6 H6 108.1 . . ?
C4 C6 P1 108.0(2) . . ?
C4 C6 C5 111.7(3) . . ?
C4 C6 H6 108.1 . . ?
C5 C6 P1 112.7(3) . . ?
C5 C6 H6 108.1 . . ?
P1A C6A H6A 107.6 . . ?
C4A C6A P1A 110.5(2) . . ?
C4A C6A C5A 110.8(3) . . ?
C4A C6A H6A 107.6 . . ?
C5A C6A P1A 112.6(3) . . ?
C5A C6A H6A 107.6 . . ?
C8 C7 O1 120.9(3) . . ?
C8 C7 C12 122.8(3) . . ?
C12 C7 O1 116.3(3) . . ?
C8A C7A O1A 120.3(3) . . ?
C12A C7A O1A 116.9(3) . . ?
C12A C7A C8A 122.8(3) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.0(3) . . ?
C9 C8 H8 121.5 . . ?
C7A C8A H8A 121.3 . . ?
C9A C8A C7A 117.4(3) . . ?
C9A C8A H8A 121.3 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C8A C9A H9A 119.2 . . ?
C10A C9A C8A 121.5(3) . . ?
C10A C9A H9A 119.2 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10 120.5 . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.6(3) . . ?
C11A C10A H10A 120.2 . . ?
C10 C11 C13 125.7(3) . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 C13 113.6(3) . . ?
C10A C11A C13A 124.6(3) . . ?
C12A C11A C10A 119.9(3) . . ?
C12A C11A C13A 115.4(3) . . ?
C7 C12 Ni1 124.4(3) . . ?
C11 C12 Ni1 117.1(3) . . ?
C11 C12 C7 118.4(3) . . ?
C7A C12A Ni1A 123.8(3) . . ?
C11A C12A Ni1A 117.6(3) . . ?
C11A C12A C7A 118.6(3) . . ?
N1 C13 C11 107.7(3) . . ?
N1 C13 H13A 110.2 . . ?
N1 C13 H13B 110.2 . . ?
C11 C13 H13A 110.2 . . ?
C11 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N1A C13A H13C 110.0 . . ?
N1A C13A H13D 110.0 . . ?
C11A C13A N1A 108.7(3) . . ?
C11A C13A H13C 110.0 . . ?
C11A C13A H13D 110.0 . . ?
H13C C13A H13D 108.3 . . ?
N1 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
N1 C14 C15 113.3(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N1A C14A H14C 108.8 . . ?
N1A C14A H14D 108.8 . . ?
N1A C14A C15A 113.7(3) . . ?
H14C C14A H14D 107.7 . . ?
C15A C14A H14C 108.8 . . ?
C15A C14A H14D 108.8 . . ?
O2 C15 C14 112.8(3) . . ?
O2 C15 H15A 109.0 . . ?
O2 C15 H15B 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O2A C15A C14A 109.6(3) . . ?
O2A C15A H15C 109.8 . . ?
O2A C15A H15D 109.8 . . ?
C14A C15A H15C 109.8 . . ?
C14A C15A H15D 109.8 . . ?
H15C C15A H15D 108.2 . . ?
O2 C16 H16C 109.5 . . ?
O2 C16 H16D 109.5 . . ?
O2 C16 C17 110.7(3) . . ?
H16C C16 H16D 108.1 . . ?
C17 C16 H16C 109.5 . . ?
C17 C16 H16D 109.5 . . ?
O2A C16A H16A 109.4 . . ?
O2A C16A H16B 109.4 . . ?
O2A C16A C17A 111.4(3) . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
N1 C17 C16 111.2(3) . . ?
N1 C17 H17C 109.4 . . ?
N1 C17 H17D 109.4 . . ?
C16 C17 H17C 109.4 . . ?
C16 C17 H17D 109.4 . . ?
H17C C17 H17D 108.0 . . ?
N1A C17A C16A 113.7(3) . . ?
N1A C17A H17A 108.8 . . ?
N1A C17A H17B 108.8 . . ?
C16A C17A H17A 108.8 . . ?
C16A C17A H17B 108.8 . . ?
H17A C17A H17B 107.7 . . ?
N2 C18 H18 118.7 . . ?
N2 C18 C19 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
N2A C18A H18A 118.5 . . ?
N2A C18A C19A 123.1(3) . . ?
C19A C18A H18A 118.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18A C19A H19A 120.4 . . ?
C18A C19A C20A 119.2(3) . . ?
C20A C19A H19A 120.4 . . ?
C19 C20 C20A 120.7(3) . . ?
C19 C20 C21 117.5(3) . . ?
C21 C20 C20A 121.8(3) . . ?
C19A C20A C20 120.3(3) . . ?
C21A C20A C19A 117.6(3) . . ?
C21A C20A C20 122.1(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A C20A 119.5(3) . . ?
C22A C21A H21A 120.2 . . ?
N2 C22 C21 123.1(3) . . ?
N2 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N2A C22A C21A 122.8(3) . . ?
N2A C22A H22A 118.6 . . ?
C21A C22A H22A 118.6 . . ?
C1B O1B C4B 105.7(3) . . ?
O1B C1B H 110.1 . . ?
O1B C1B HA 110.1 . . ?
O1B C1B C2B 108.2(4) . . ?
H C1B HA 108.4 . . ?
C2B C1B H 110.1 . . ?
C2B C1B HA 110.1 . . ?
C1B C2B HF 110.9 . . ?
C1B C2B HG 110.9 . . ?
HF C2B HG 108.9 . . ?
C3B C2B C1B 104.4(4) . . ?
C3B C2B HF 110.9 . . ?
C3B C2B HG 110.9 . . ?
C2B C3B HB 111.3 . . ?
C2B C3B HC 111.3 . . ?
C2B C3B C4B 102.3(4) . . ?
HB C3B HC 109.2 . . ?
C4B C3B HB 111.3 . . ?
C4B C3B HC 111.3 . . ?
O1B C4B C3B 103.9(4) . . ?
O1B C4B HD 111.0 . . ?
O1B C4B HE 111.0 . . ?
C3B C4B HD 111.0 . . ?
C3B C4B HE 111.0 . . ?
HD C4B HE 109.0 . . ?
F1 Sb1 F3 178.94(13) . . ?
F1 Sb1 F4 89.69(11) . . ?
F1 Sb1 F5 89.69(12) . . ?
F1 Sb1 F6 89.85(12) . . ?
F2 Sb1 F1 90.93(13) . . ?
F2 Sb1 F3 90.02(13) . . ?
F2 Sb1 F4 90.99(12) . . ?
F2 Sb1 F5 178.30(13) . . ?
F2 Sb1 F6 88.95(12) . . ?
F3 Sb1 F4 89.81(12) . . ?
F3 Sb1 F5 89.37(12) . . ?
F3 Sb1 F6 90.65(13) . . ?
F4 Sb1 F5 90.59(12) . . ?
F4 Sb1 F6 179.53(12) . . ?
F6 Sb1 F5 89.47(11) . . ?
F00N Sb02 F00M 178.07(15) . . ?
F00N Sb02 F00P 89.70(18) . . ?
F00P Sb02 F00M 89.47(16) . . ?
F01O Sb02 F00M 87.01(16) . . ?
F01O Sb02 F00N 91.21(17) . . ?
F01O Sb02 F00P 87.2(2) . . ?
F01T Sb02 F00M 91.74(16) . . ?
F01T Sb02 F00N 89.14(17) . . ?
F01T Sb02 F00P 177.9(2) . . ?
F01T Sb02 F01O 94.5(3) . . ?
F01T Sb02 F014 89.3(2) . . ?
F014 Sb02 F00M 90.8(2) . . ?
F014 Sb02 F00N 90.9(2) . . ?
F014 Sb02 F00P 89.01(18) . . ?
F014 Sb02 F01O 175.7(2) . . ?
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 P1 2.1294(10) . ?
Ni1 N1 2.066(3) . ?
Ni1 N2 1.941(3) . ?
Ni1 C12 1.863(3) . ?
Ni1A P1A 2.1347(10) . ?
Ni1A N1A 2.044(3) . ?
Ni1A N2A 1.944(3) . ?
Ni1A C12A 1.858(3) . ?
P1 O1 1.652(2) . ?
P1 C3 1.825(4) . ?
P1 C6 1.825(4) . ?
P1A O1A 1.647(3) . ?
P1A C3A 1.824(4) . ?
P1A C6A 1.826(3) . ?
O1 C7 1.392(4) . ?
O1A C7A 1.391(4) . ?
O2 C15 1.427(4) . ?
O2 C16 1.436(4) . ?
O2A C15A 1.429(5) . ?
O2A C16A 1.432(5) . ?
N1 C13 1.499(4) . ?
N1 C14 1.498(4) . ?
N1 C17 1.499(4) . ?
N1A C13A 1.508(4) . ?
N1A C14A 1.495(4) . ?
N1A C17A 1.506(4) . ?
N2 C18 1.350(4) . ?
N2 C22 1.348(4) . ?
N2A C18A 1.343(4) . ?
N2A C22A 1.347(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.514(6) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C3A 1.533(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.534(6) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C3A 1.527(6) . ?
C3 H3 0.9800 . ?
C3A H3A 0.9800 . ?
C4 H4B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C6 1.534(5) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C6A 1.529(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.540(5) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C5A C6A 1.535(5) . ?
C6 H6 0.9800 . ?
C6A H6A 0.9800 . ?
C7 C8 1.386(5) . ?
C7 C12 1.391(5) . ?
C7A C8A 1.390(5) . ?
C7A C12A 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.386(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(5) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(5) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.406(5) . ?
C11 C12 1.389(5) . ?
C11 C13 1.505(5) . ?
C11A C12A 1.384(5) . ?
C11A C13A 1.500(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(5) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 C17 1.505(5) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.520(5) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.377(5) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.379(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(5) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.398(5) . ?
C20 C20A 1.488(4) . ?
C20 C21 1.395(5) . ?
C20A C21A 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(5) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.380(5) . ?
C22 H22 0.9300 . ?
C22A H22A 0.9300 . ?
O1B C1B 1.406(5) . ?
O1B C4B 1.431(5) . ?
C1B H 0.9700 . ?
C1B HA 0.9700 . ?
C1B C2B 1.510(6) . ?
C2B HF 0.9700 . ?
C2B HG 0.9700 . ?
C2B C3B 1.497(7) . ?
C3B HB 0.9700 . ?
C3B HC 0.9700 . ?
C3B C4B 1.519(7) . ?
C4B HD 0.9700 . ?
C4B HE 0.9700 . ?
Sb1 F1 1.876(2) . ?
Sb1 F2 1.875(2) . ?
Sb1 F3 1.876(2) . ?
Sb1 F4 1.877(2) . ?
Sb1 F5 1.883(2) . ?
Sb1 F6 1.879(2) . ?
Sb02 F00M 1.880(3) . ?
Sb02 F00N 1.858(3) . ?
Sb02 F00P 1.870(3) . ?
Sb02 F01O 1.841(3) . ?
Sb02 F01T 1.826(3) . ?
Sb02 F014 1.841(3) . ?
