#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:06:29 +0200 (lun 06 de sep de 2021) $
#$Revision: 268878 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060663.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_7060663
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         'C29 H35 N3 Ni O2 P, C H2 Cl2, F6 Sb'
_chemical_formula_sum            'C30 H37 Cl2 F6 N3 Ni O2 P Sb'
_chemical_formula_weight         867.95
_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                 93.580(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2593(15)
_cell_length_b                   13.5102(12)
_cell_length_c                   29.393(3)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    130
_cell_measurement_theta_max      54.920
_cell_measurement_theta_min      2.517
_cell_volume                     6840.4(11)
_computing_cell_refinement
;
SAINT (2013) V8.40A; 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) V8.40A; 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      130
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            13036
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.076
_diffrn_reflns_theta_min         2.516
_diffrn_source                   'Metal Jet'
_diffrn_source_current           2.86
_diffrn_source_power             0.199914
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    8.917
_exptl_absorpt_correction_T_max  0.750824
_exptl_absorpt_correction_T_min  0.378936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 201015 reflections, Rint = 0.1164
 (114680 with I > 3sig(I), Rint = 0.0957)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.750824
_exptl_transmission_factor_min   0.378936
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13036
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0575
_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)+(0.0609P)²+41.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11380
_reflns_number_total             13036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01355f2.cif
_cod_data_source_block           naser57
_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_original_cell_volume        6840.3(11)
_cod_database_code               7060663
_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   0.842
_shelx_estimated_absorpt_t_min   0.175
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.05) H4(0.06) H5(0.053) H7A(0.046) H7B(0.046) H8A(0.043)
 H8B(0.043) H9A(0.051) H9B(0.051) H10A(0.049) H10B(0.049) H11A(0.043)
 H11B(0.043) H12(0.042) H13A(0.063) H13B(0.063) H13C(0.063) H14A(0.064)
 H14B(0.064) H14C(0.064) H15(0.045) H16A(0.067) H16B(0.067) H16C(0.067)
 H17A(0.069) H17B(0.069) H17C(0.069) H18(0.048) H19(0.069) H20(0.077)
 H22(0.084) H23(0.08) H25(0.069) H26(0.07) H27(0.051) H33(0.052) H34(0.054)
 H35(0.057) H37A(0.052) H37B(0.052) H38A(0.047) H38B(0.047) H39A(0.057)
 H39B(0.057) H40A(0.061) H40B(0.061) H41A(0.05) H41B(0.05) H42(0.05)
 H43A(0.072) H43B(0.072) H43C(0.072) H44A(0.08) H44B(0.08) H44C(0.08) H45(0.06)
 H46A(0.084) H46B(0.084) H46C(0.084) H47A(0.129) H47B(0.129) H47C(0.129)
 H48(0.056) H49(0.067) H50(0.069) H52(0.075) H53(0.068) H55(0.059) H56(0.06)
 H57(0.05) H61A(0.093) H61B(0.093) H62A(0.122) H62B(0.122) H62C(0.112)
 H62D(0.112)
 Fixed X: H3(0.436156) H4(0.42306) H5(0.348765) H7A(0.307805) H7B(0.242603)
 H8A(0.127486) H8B(0.172474) H9A(0.118777) H9B(0.049991) H10A(0.115055)
 H10B(0.159239) H11A(0.2358) H11B(0.166098) H12(0.217614) H13A(0.179484)
 H13B(0.164694) H13C(0.23844) H14A(0.327265) H14B(0.250314) H14C(0.318333)
 H15(0.412768) H16A(0.31732) H16B(0.381101) H16C(0.306889) H17A(0.481692)
 H17B(0.492142) H17C(0.433465) H18(0.441985) H19(0.519236) H20(0.48331)
 H22(0.382651) H23(0.274282) H25(0.16055) H26(0.095349) H27(0.149205) H33(-
 0.049944) H34(-0.078172) H35(-0.163485) H37A(-0.277221) H37B(-0.208505) H38A(-
 0.322577) H38B(-0.258212) H39A(-0.350167) H39B(-0.379803) H40A(-0.467042)
 H40B(-0.402423) H41A(-0.344411) H41B(-0.376074) H42(-0.082594) H43A(-0.067444)
 H43B(-0.006145) H43C(-0.019299) H44A(-0.191555) H44B(-0.119689) H44C(-
 0.183575) H45(-0.271598) H46A(-0.258983) H46B(-0.328463) H46C(-0.318132) H47A(-
 0.167498) H47B(-0.23318) H47C(-0.158209) H48(-0.342956) H49(-0.387073) H50(-
 0.321035) H52(-0.205481) H53(-0.098524) H55(-0.00546) H56(0.023052) H57(-
 0.057413) H61A(0.049399) H61B(0.042853) H62A(0.616795) H62B(0.599049)
 H62C(0.615103) H62D(0.676631)
 Fixed Y: H3(0.38757) H4(0.554535) H5(0.662691) H7A(0.661759) H7B(0.673691)
 H8A(0.470738) H8B(0.501422) H9A(0.658609) H9B(0.579247) H10A(0.723346)
 H10B(0.742847) H11A(0.638221) H11B(0.560157) H12(0.180812) H13A(0.312909)
 H13B(0.2101) H13C(0.276388) H14A(0.126075) H14B(0.064404) H14C(0.072139)
 H15(0.161105) H16A(0.216197) H16B(0.130196) H16C(0.118475) H17A(0.312317)
 H17B(0.2385) H17C(0.329988) H18(0.576913) H19(0.630804) H20(0.597926)
 H22(0.519229) H23(0.428954) H25(0.333905) H26(0.28187) H27(0.314994)
 H33(0.69479) H34(0.531554) H35(0.435545) H37A(0.443685) H37B(0.438274)
 H38A(0.557769) H38B(0.474542) H39A(0.375568) H39B(0.400016) H40A(0.539407)
 H40B(0.455341) H41A(0.609682) H41B(0.647753) H42(0.944696) H43A(0.791266)
 H43B(0.877777) H43C(0.792379) H44A(0.996099) H44B(0.991346) H44C(0.905345)
 H45(0.930194) H46A(0.810007) H46B(0.885725) H46C(0.789482) H47A(1.025425)
 H47B(1.024567) H47C(0.955498) H48(0.801042) H49(0.83403) H50(0.773758)
 H52(0.673688) H53(0.580927) H55(0.500024) H56(0.469717) H57(0.532125)
 H61A(0.868019) H61B(0.832286) H62A(0.079713) H62B(0.133484) H62C(0.203862)
 H62D(0.134688)
 Fixed Z: H3(0.512815) H4(0.491753) H5(0.532767) H7A(0.633712) H7B(0.592682)
 H8A(0.620155) H8B(0.576361) H9A(0.576165) H9B(0.576711) H10A(0.689685)
 H10B(0.644145) H11A(0.694169) H11B(0.694676) H12(0.626613) H13A(0.577323)
 H13B(0.551164) H13C(0.540899) H14A(0.561541) H14B(0.569995) H14C(0.609405)
 H15(0.648444) H16A(0.72051) H16B(0.725) H16C(0.68997) H17A(0.663179)
 H17B(0.705701) H17C(0.707232) H18(0.664685) H19(0.727095) H20(0.800232)
 H22(0.851516) H23(0.857192) H25(0.817742) H26(0.750334) H27(0.680596)
 H33(0.509317) H34(0.487607) H35(0.526415) H37A(0.584387) H37B(0.62367)
 H38A(0.695553) H38B(0.689481) H39A(0.647674) H39B(0.697092) H40A(0.588243)
 H40B(0.584234) H41A(0.575666) H41B(0.622556) H42(0.635664) H43A(0.702392)
 H43B(0.695014) H43C(0.657595) H44A(0.671629) H44B(0.7087) H44C(0.706598)
 H45(0.609541) H46A(0.529951) H46B(0.537157) H46C(0.568694) H47A(0.585907)
 H47B(0.544995) H47C(0.542639) H48(0.678379) H49(0.750383) H50(0.815311)
 H52(0.850495) H53(0.840868) H55(0.786032) H56(0.711675) H57(0.651443)
 H61A(0.510243) H61B(0.561844) H62A(0.558341) H62B(0.510057) H62C(0.503547)
 H62D(0.531832)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.47694(2) 0.86323(3) 0.60844(2) 0.04273(12) Uani 1 1 d . . . . .
F1 F 0.4713(4) 0.9392(4) 0.55649(18) 0.0967(18) Uani 1 1 d . . . . .
F2 F 0.4413(2) 0.9694(3) 0.64204(14) 0.0586(11) Uani 1 1 d . . . . .
F3 F 0.5786(3) 0.9037(5) 0.62297(19) 0.0855(16) Uani 1 1 d . . . . .
F4 F 0.3742(3) 0.8223(4) 0.5979(2) 0.0803(15) Uani 1 1 d . . . . .
F5 F 0.5125(3) 0.7565(4) 0.5761(2) 0.0866(17) Uani 1 1 d . . . . .
F6 F 0.4833(4) 0.7890(5) 0.6622(2) 0.103(2) Uani 1 1 d . . . . .
Sb2 Sb -0.03089(2) 0.25725(3) 0.61527(2) 0.03343(11) Uani 1 1 d . . . . .
F7 F 0.0068(3) 0.3824(3) 0.60125(18) 0.0707(13) Uani 1 1 d . . . . .
F8 F -0.0289(3) 0.2925(4) 0.67761(15) 0.0675(12) Uani 1 1 d . . . . .
F9 F -0.1325(2) 0.3008(3) 0.60778(16) 0.0608(11) Uani 1 1 d . . . . .
F10 F 0.0702(2) 0.2102(3) 0.62643(15) 0.0602(11) Uani 1 1 d . . . . .
F11 F -0.0299(3) 0.2212(4) 0.55443(14) 0.0673(12) Uani 1 1 d . . . . .
F12 F -0.0673(2) 0.1335(3) 0.63171(15) 0.0560(10) Uani 1 1 d . . . . .
Ni1 Ni 0.28692(4) 0.42902(5) 0.64912(3) 0.02766(17) Uani 1 1 d . . . . .
P1 P 0.32510(8) 0.28835(10) 0.62787(5) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.3815(2) 0.3058(3) 0.58515(14) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.0687(3) 0.6518(3) 0.63530(17) 0.0468(11) Uani 1 1 d . . . . .
N1 N 0.2211(3) 0.5588(3) 0.63544(16) 0.0299(10) Uani 1 1 d . . . . .
N21 N 0.2385(3) 0.3933(3) 0.70508(16) 0.0314(10) Uani 1 1 d . . . . .
N31 N 0.3632(3) 0.5082(3) 0.69865(17) 0.0344(10) Uani 1 1 d . . . . .
C1 C 0.3320(3) 0.4656(4) 0.59571(18) 0.0316(12) Uani 1 1 d . . . . .
C2 C 0.3745(3) 0.4019(4) 0.56989(19) 0.0341(12) Uani 1 1 d . . . . .
C3 C 0.4081(4) 0.4324(5) 0.5305(2) 0.0414(14) Uani 1 1 d . . . . .
H3 H 0.436156 0.387570 0.512815 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3989(4) 0.5310(6) 0.5178(2) 0.0501(17) Uani 1 1 d . . . . .
H4 H 0.423060 0.554535 0.491753 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3554(4) 0.5960(5) 0.5424(2) 0.0440(15) Uani 1 1 d . . . . .
H5 H 0.348765 0.662691 0.532767 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3217(3) 0.5628(4) 0.5811(2) 0.0356(13) Uani 1 1 d . . . . .
C7 C 0.2735(4) 0.6251(4) 0.6113(2) 0.0380(13) Uani 1 1 d . . . . .
H7A H 0.307805 0.661759 0.633712 0.046 Uiso 1 1 calc R U . . .
H7B H 0.242603 0.673691 0.592682 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1535(3) 0.5263(4) 0.6053(2) 0.0356(13) Uani 1 1 d . . . . .
H8A H 0.127486 0.470738 0.620155 0.043 Uiso 1 1 calc R U . . .
H8B H 0.172474 0.501422 0.576361 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0951(4) 0.6072(5) 0.5948(2) 0.0426(14) Uani 1 1 d . . . . .
H9A H 0.118777 0.658609 0.576165 0.051 Uiso 1 1 calc R U . . .
H9B H 0.049991 0.579247 0.576711 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1334(4) 0.6917(5) 0.6620(2) 0.0407(14) Uani 1 1 d . . . . .
H10A H 0.115055 0.723346 0.689685 0.049 Uiso 1 1 calc R U . . .
H10B H 0.159239 0.742847 0.644145 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1916(3) 0.6094(4) 0.6756(2) 0.0360(13) Uani 1 1 d . . . . .
H11A H 0.235800 0.638221 0.694169 0.043 Uiso 1 1 calc R U . . .
H11B H 0.166098 0.560157 0.694676 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2529(3) 0.2009(4) 0.6025(2) 0.0353(13) Uani 1 1 d . . . . .
H12 H 0.217614 0.180812 0.626613 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2045(4) 0.2550(4) 0.5645(2) 0.0417(14) Uani 1 1 d . . . . .
H13A H 0.179484 0.312909 0.577323 0.063 Uiso 1 1 calc R U . . .
H13B H 0.164694 0.210100 0.551164 0.063 Uiso 1 1 calc R U . . .
H13C H 0.238440 0.276388 0.540899 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2906(4) 0.1075(5) 0.5842(2) 0.0427(14) Uani 1 1 d . . . . .
H14A H 0.327265 0.126075 0.561541 0.064 Uiso 1 1 calc R U . . .
H14B H 0.250314 0.064404 0.569995 0.064 Uiso 1 1 calc R U . . .
H14C H 0.318333 0.072139 0.609405 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3891(3) 0.2145(4) 0.6666(2) 0.0372(13) Uani 1 1 d . . . . .
H15 H 0.412768 0.161105 0.648444 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3446(4) 0.1654(5) 0.7039(2) 0.0447(15) Uani 1 1 d . . . . .
H16A H 0.317320 0.216197 0.720510 0.067 Uiso 1 1 calc R U . . .
H16B H 0.381101 0.130196 0.725000 0.067 Uiso 1 1 calc R U . . .
H16C H 0.306889 0.118475 0.689970 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4551(4) 0.2797(5) 0.6876(3) 0.0460(15) Uani 1 1 d . . . . .
H17A H 0.481692 0.312317 0.663179 0.069 Uiso 1 1 calc R U . . .
H17B H 0.492142 0.238500 0.705701 0.069 Uiso 1 1 calc R U . . .
H17C H 0.433465 0.329988 0.707232 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4272(3) 0.5612(4) 0.6944(2) 0.0402(14) Uani 1 1 d . . . . .
H18 H 0.441985 0.576913 0.664685 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4732(4) 0.5945(5) 0.7316(3) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.519236 0.630804 0.727095 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4521(5) 0.5749(6) 0.7746(3) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.483310 0.597926 0.800232 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3844(5) 0.5208(5) 0.7810(2) 0.0512(18) Uani 1 1 d . . . . .
C22 C 0.3553(6) 0.4964(6) 0.8245(3) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.382651 0.519229 0.851516 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2915(6) 0.4430(6) 0.8278(2) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.274282 0.428954 0.857192 0.080 Uiso 1 1 calc R U . . .
C24 C 0.2473(4) 0.4053(5) 0.7880(2) 0.0472(16) Uani 1 1 d . . . . .
C25 C 0.1805(5) 0.3500(5) 0.7893(3) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.160550 0.333905 0.817742 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1425(5) 0.3180(5) 0.7496(3) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.095349 0.281870 0.750334 0.070 Uiso 1 1 calc R U . . .
C27 C 0.1745(4) 0.3397(4) 0.7079(2) 0.0427(15) Uani 1 1 d . . . . .
H27 H 0.149205 0.314994 0.680596 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2750(4) 0.4283(4) 0.74491(19) 0.0364(13) Uani 1 1 d . . . . .
C29 C 0.3426(3) 0.4870(4) 0.7412(2) 0.0357(13) Uani 1 1 d . . . . .
Ni2 Ni -0.21155(5) 0.67989(6) 0.64152(3) 0.03235(19) Uani 1 1 d . . . . .
P2 P -0.16945(9) 0.81620(11) 0.61735(6) 0.0367(3) Uani 1 1 d . . . . .
O3 O -0.1085(3) 0.7900(3) 0.57775(15) 0.0422(10) Uani 1 1 d . . . . .
O4 O -0.4360(3) 0.4741(4) 0.64664(17) 0.0509(11) Uani 1 1 d . . . . .
N2 N -0.2829(3) 0.5548(4) 0.63182(17) 0.0364(11) Uani 1 1 d . . . . .
N41 N -0.2516(3) 0.7194(3) 0.69938(18) 0.0357(11) Uani 1 1 d . . . . .
N51 N -0.1310(3) 0.6010(3) 0.68872(17) 0.0343(10) Uani 1 1 d . . . . .
C31 C -0.1720(3) 0.6369(4) 0.5876(2) 0.0351(12) Uani 1 1 d . . . . .
C32 C -0.1214(3) 0.6923(5) 0.5630(2) 0.0374(13) Uani 1 1 d . . . . .
C33 C -0.0848(4) 0.6555(5) 0.5254(2) 0.0431(14) Uani 1 1 d . . . . .
H33 H -0.049944 0.694790 0.509317 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1020(4) 0.5592(5) 0.5130(2) 0.0449(15) Uani 1 1 d . . . . .
H34 H -0.078172 0.531554 0.487607 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1526(4) 0.5015(5) 0.5361(2) 0.0478(16) Uani 1 1 d . . . . .
H35 H -0.163485 0.435545 0.526415 0.057 Uiso 1 1 calc R U . . .
C36 C -0.1878(4) 0.5405(5) 0.5738(2) 0.0403(14) Uani 1 1 d . . . . .
C37 C -0.2399(4) 0.4837(5) 0.6036(2) 0.0436(15) Uani 1 1 d . . . . .
H37A H -0.277221 0.443685 0.584387 0.052 Uiso 1 1 calc R U . . .
H37B H -0.208505 0.438274 0.623670 0.052 Uiso 1 1 calc R U . . .
C38 C -0.3049(4) 0.5063(5) 0.6746(2) 0.0391(13) Uani 1 1 d . . . . .
H38A H -0.322577 0.557769 0.695553 0.047 Uiso 1 1 calc R U . . .
H38B H -0.258212 0.474542 0.689481 0.047 Uiso 1 1 calc R U . . .
C39 C -0.3680(4) 0.4293(5) 0.6674(2) 0.0476(16) Uani 1 1 d . . . . .
H39A H -0.350167 0.375568 0.647674 0.057 Uiso 1 1 calc R U . . .
H39B H -0.379803 0.400016 0.697092 0.057 Uiso 1 1 calc R U . . .
C40 C -0.4193(4) 0.5107(6) 0.6033(2) 0.0511(17) Uani 1 1 d . . . . .
H40A H -0.467042 0.539407 0.588243 0.061 Uiso 1 1 calc R U . . .
H40B H -0.402423 0.455341 0.584234 0.061 Uiso 1 1 calc R U . . .
C41 C -0.3563(4) 0.5890(5) 0.6068(2) 0.0415(14) Uani 1 1 d . . . . .
H41A H -0.344411 0.609682 0.575666 0.050 Uiso 1 1 calc R U . . .
H41B H -0.376074 0.647753 0.622556 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1083(3) 0.8953(5) 0.6551(2) 0.0416(14) Uani 1 1 d . . . . .
H42 H -0.082594 0.944696 0.635664 0.050 Uiso 1 1 calc R U . . .
C43 C -0.0446(4) 0.8337(5) 0.6797(3) 0.0483(16) Uani 1 1 d . . . . .
H43A H -0.067444 0.791266 0.702392 0.072 Uiso 1 1 calc R U . . .
H43B H -0.006145 0.877777 0.695014 0.072 Uiso 1 1 calc R U . . .
H43C H -0.019299 0.792379 0.657595 0.072 Uiso 1 1 calc R U . . .
C44 C -0.1549(4) 0.9520(5) 0.6884(3) 0.0534(18) Uani 1 1 d . . . . .
H44A H -0.191555 0.996099 0.671629 0.080 Uiso 1 1 calc R U . . .
H44B H -0.119689 0.991346 0.708700 0.080 Uiso 1 1 calc R U . . .
H44C H -0.183575 0.905345 0.706598 0.080 Uiso 1 1 calc R U . . .
C45 C -0.2381(4) 0.8996(5) 0.5868(3) 0.0501(17) Uani 1 1 d . . . . .
H45 H -0.271598 0.930194 0.609541 0.060 Uiso 1 1 calc R U . . .
C46 C -0.2907(5) 0.8409(6) 0.5526(2) 0.0559(18) Uani 1 1 d . . . . .
H46A H -0.258983 0.810007 0.529951 0.084 Uiso 1 1 calc R U . . .
H46B H -0.328463 0.885725 0.537157 0.084 Uiso 1 1 calc R U . . .
H46C H -0.318132 0.789482 0.568694 0.084 Uiso 1 1 calc R U . . .
C47 C -0.1953(6) 0.9840(7) 0.5629(4) 0.086(3) Uani 1 1 d . . . . .
H47A H -0.167498 1.025425 0.585907 0.129 Uiso 1 1 calc R U . . .
H47B H -0.233180 1.024567 0.544995 0.129 Uiso 1 1 calc R U . . .
H47C H -0.158209 0.955498 0.542639 0.129 Uiso 1 1 calc R U . . .
C48 C -0.3152(4) 0.7749(5) 0.7046(3) 0.0463(16) Uani 1 1 d . . . . .
H48 H -0.342956 0.801042 0.678379 0.056 Uiso 1 1 calc R U . . .
C49 C -0.3416(4) 0.7952(5) 0.7479(3) 0.055(2) Uani 1 1 d . . . . .
H49 H -0.387073 0.834030 0.750383 0.067 Uiso 1 1 calc R U . . .
C50 C -0.3028(5) 0.7599(6) 0.7861(3) 0.057(2) Uani 1 1 d . . . . .
H50 H -0.321035 0.773758 0.815311 0.069 Uiso 1 1 calc R U . . .
C51 C -0.2358(4) 0.7030(5) 0.7822(2) 0.0465(16) Uani 1 1 d . . . . .
C52 C -0.1903(6) 0.6613(6) 0.8205(2) 0.063(2) Uani 1 1 d . . . . .
H52 H -0.205481 0.673688 0.850495 0.075 Uiso 1 1 calc R U . . .
C53 C -0.1277(5) 0.6058(6) 0.8148(2) 0.057(2) Uani 1 1 d . . . . .
H53 H -0.098524 0.580927 0.840868 0.068 Uiso 1 1 calc R U . . .
C54 C -0.1035(4) 0.5829(5) 0.7702(2) 0.0479(16) Uani 1 1 d . . . . .
C55 C -0.0378(4) 0.5258(5) 0.7615(3) 0.0493(17) Uani 1 1 d . . . . .
H55 H -0.005460 0.500024 0.786032 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0212(4) 0.5080(5) 0.7179(3) 0.0504(17) Uani 1 1 d . . . . .
H56 H 0.023052 0.469717 0.711675 0.060 Uiso 1 1 calc R U . . .
C57 C -0.0695(4) 0.5462(4) 0.6819(2) 0.0413(14) Uani 1 1 d . . . . .
H57 H -0.057413 0.532125 0.651443 0.050 Uiso 1 1 calc R U . . .
C58 C -0.1471(4) 0.6207(4) 0.7322(2) 0.0369(13) Uani 1 1 d . . . . .
C59 C -0.2136(4) 0.6831(4) 0.7378(2) 0.0392(14) Uani 1 1 d . . . . .
Cl1 Cl 0.04851(16) 1.00075(17) 0.55817(8) 0.0826(7) Uani 1 1 d D . . . .
Cl2 Cl 0.17088(13) 0.85681(14) 0.54700(7) 0.0661(5) Uani 1 1 d D . . . .
C61 C 0.0693(5) 0.8792(6) 0.5421(3) 0.077(3) Uani 1 1 d D . . . .
H61A H 0.049399 0.868019 0.510243 0.093 Uiso 1 1 calc R U . . .
H61B H 0.042853 0.832286 0.561844 0.093 Uiso 1 1 calc R U . . .
Cl3A Cl 0.69401(18) 0.2180(2) 0.55290(10) 0.0755(9) Uani 0.824(5) 1 d D U P A 1
Cl4A Cl 0.5310(2) 0.2096(3) 0.56580(13) 0.1012(13) Uani 0.824(5) 1 d D . P A 1
C62A C 0.6096(7) 0.1448(11) 0.5431(6) 0.102(4) Uani 0.824(5) 1 d D U P A 1
H62A H 0.616795 0.079713 0.558341 0.122 Uiso 0.824(5) 1 calc R U P A 1
H62B H 0.599049 0.133484 0.510057 0.122 Uiso 0.824(5) 1 calc R U P A 1
Cl3B Cl 0.6431(13) 0.2685(16) 0.5756(8) 0.136(7) Uani 0.176(5) 1 d D U P A 2
Cl4B Cl 0.5520(19) 0.098(2) 0.5505(12) 0.190(9) Uani 0.176(5) 1 d D U P A 2
C62B C 0.629(4) 0.174(4) 0.5338(19) 0.093(8) Uani 0.176(5) 1 d D U P A 2
H62C H 0.615103 0.203862 0.503547 0.112 Uiso 0.176(5) 1 calc R U P A 2
H62D H 0.676631 0.134688 0.531832 0.112 Uiso 0.176(5) 1 calc R U P 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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 '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 90.5(2) . . ?
F1 Sb1 F3 91.5(3) . . ?
F1 Sb1 F4 91.6(3) . . ?
F1 Sb1 F5 90.6(3) . . ?
F1 Sb1 F6 178.5(3) . . ?
F2 Sb1 F6 88.2(2) . . ?
F3 Sb1 F2 89.4(2) . . ?
F3 Sb1 F4 176.3(3) . . ?
F3 Sb1 F6 87.7(3) . . ?
F4 Sb1 F2 88.5(2) . . ?
F4 Sb1 F6 89.2(3) . . ?
F5 Sb1 F2 178.9(2) . . ?
F5 Sb1 F3 90.5(2) . . ?
F5 Sb1 F4 91.5(2) . . ?
F5 Sb1 F6 90.7(3) . . ?
F7 Sb2 F8 90.0(2) . . ?
F9 Sb2 F7 91.5(2) . . ?
F9 Sb2 F8 89.7(2) . . ?
F9 Sb2 F10 176.38(19) . . ?
F9 Sb2 F11 92.0(2) . . ?
F9 Sb2 F12 89.04(19) . . ?
F10 Sb2 F7 90.7(2) . . ?
F10 Sb2 F8 87.4(2) . . ?
F11 Sb2 F7 90.0(2) . . ?
F11 Sb2 F8 178.3(2) . . ?
F11 Sb2 F10 90.9(2) . . ?
F11 Sb2 F12 92.2(2) . . ?
F12 Sb2 F7 177.7(2) . . ?
F12 Sb2 F8 87.7(2) . . ?
F12 Sb2 F10 88.62(19) . . ?
P1 Ni1 N31 116.78(13) . . ?
N1 Ni1 P1 149.46(14) . . ?
N1 Ni1 N31 90.87(18) . . ?
N21 Ni1 P1 100.62(14) . . ?
N21 Ni1 N1 96.44(18) . . ?
N21 Ni1 N31 80.3(2) . . ?
C1 Ni1 P1 80.52(18) . . ?
C1 Ni1 N1 82.4(2) . . ?
C1 Ni1 N21 178.8(2) . . ?
C1 Ni1 N31 99.5(2) . . ?
O1 P1 Ni1 107.75(16) . . ?
O1 P1 C12 101.5(3) . . ?
O1 P1 C15 100.9(3) . . ?
C12 P1 Ni1 118.7(2) . . ?
C15 P1 Ni1 119.5(2) . . ?
C15 P1 C12 105.6(3) . . ?
C2 O1 P1 109.8(3) . . ?
C10 O2 C9 109.7(5) . . ?
C7 N1 Ni1 104.8(3) . . ?
C7 N1 C8 111.9(5) . . ?
C8 N1 Ni1 105.1(3) . . ?
C11 N1 Ni1 116.0(3) . . ?
C11 N1 C7 110.6(4) . . ?
C11 N1 C8 108.3(4) . . ?
C27 N21 Ni1 126.1(4) . . ?
C27 N21 C28 118.1(5) . . ?
C28 N21 Ni1 115.8(4) . . ?
C18 N31 Ni1 132.3(4) . . ?
C18 N31 C29 117.9(5) . . ?
C29 N31 Ni1 109.3(4) . . ?
C2 C1 Ni1 124.1(4) . . ?
C2 C1 C6 118.6(5) . . ?
C6 C1 Ni1 117.4(4) . . ?
O1 C2 C1 116.4(5) . . ?
O1 C2 C3 121.2(5) . . ?
C1 C2 C3 122.3(6) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(6) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 114.1(5) . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 C7 125.3(6) . . ?
N1 C7 C6 108.6(5) . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.5(5) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
O2 C9 C8 112.3(5) . . ?
O2 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
O2 C10 C11 110.3(5) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N1 C11 C10 112.2(5) . . ?
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 108.4 . . ?
C13 C12 P1 108.2(4) . . ?
C13 C12 H12 108.4 . . ?
C14 C12 P1 112.3(4) . . ?
C14 C12 H12 108.4 . . ?
C14 C12 C13 111.1(5) . . ?
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 108.1 . . ?
C16 C15 P1 111.8(4) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 110.8(6) . . ?
C17 C15 P1 109.8(4) . . ?
C17 C15 H15 108.1 . . ?
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 . . ?
N31 C18 H18 118.6 . . ?
N31 C18 C19 122.7(7) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 125.4(7) . . ?
C20 C21 C29 116.4(7) . . ?
C29 C21 C22 118.2(8) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(7) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(7) . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 124.8(7) . . ?
C25 C24 C28 118.2(7) . . ?
C28 C24 C23 117.1(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C27 C26 H26 120.6 . . ?
N21 C27 C26 122.8(7) . . ?
N21 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N21 C28 C24 121.6(6) . . ?
N21 C28 C29 117.4(5) . . ?
C24 C28 C29 121.0(6) . . ?
N31 C29 C21 123.2(6) . . ?
N31 C29 C28 117.0(5) . . ?
C21 C29 C28 119.8(6) . . ?
P2 Ni2 N51 114.83(14) . . ?
N2 Ni2 P2 149.82(15) . . ?
N2 Ni2 N51 92.19(18) . . ?
N41 Ni2 P2 101.66(15) . . ?
N41 Ni2 N2 95.8(2) . . ?
N41 Ni2 N51 80.0(2) . . ?
C31 Ni2 P2 80.40(19) . . ?
C31 Ni2 N2 82.9(2) . . ?
C31 Ni2 N41 177.5(2) . . ?
C31 Ni2 N51 97.8(2) . . ?
O3 P2 Ni2 107.24(16) . . ?
O3 P2 C42 100.6(3) . . ?
O3 P2 C45 102.0(3) . . ?
C42 P2 Ni2 120.1(2) . . ?
C42 P2 C45 105.7(3) . . ?
C45 P2 Ni2 118.3(2) . . ?
C32 O3 P2 108.8(4) . . ?
C40 O4 C39 109.1(5) . . ?
C37 N2 Ni2 106.5(4) . . ?
C37 N2 C41 111.1(5) . . ?
C38 N2 Ni2 114.7(4) . . ?
C38 N2 C37 110.4(5) . . ?
C38 N2 C41 107.4(5) . . ?
C41 N2 Ni2 106.8(4) . . ?
C48 N41 Ni2 126.1(5) . . ?
C48 N41 C59 117.4(6) . . ?
C59 N41 Ni2 116.4(4) . . ?
C57 N51 Ni2 131.6(5) . . ?
C57 N51 C58 118.0(5) . . ?
C58 N51 Ni2 110.2(4) . . ?
C32 C31 Ni2 123.6(4) . . ?
C32 C31 C36 118.3(5) . . ?
C36 C31 Ni2 117.8(5) . . ?
C31 C32 O3 116.1(5) . . ?
C31 C32 C33 123.4(6) . . ?
C33 C32 O3 120.5(6) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 H33 121.8 . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.3(6) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 119.8(6) . . ?
C31 C36 C37 115.0(5) . . ?
C35 C36 C37 125.0(6) . . ?
N2 C37 C36 109.4(5) . . ?
N2 C37 H37A 109.8 . . ?
N2 C37 H37B 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
N2 C38 H38A 108.8 . . ?
N2 C38 H38B 108.8 . . ?
N2 C38 C39 113.9(5) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
O4 C39 C38 109.5(5) . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O4 C40 H40A 109.3 . . ?
O4 C40 H40B 109.3 . . ?
O4 C40 C41 111.7(5) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
N2 C41 C40 113.5(5) . . ?
N2 C41 H41A 108.9 . . ?
N2 C41 H41B 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
P2 C42 H42 107.7 . . ?
C43 C42 P2 109.9(4) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 P2 112.2(5) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 111.4(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
P2 C45 H45 108.1 . . ?
C46 C45 P2 110.0(5) . . ?
C46 C45 H45 108.1 . . ?
C46 C45 C47 111.2(7) . . ?
C47 C45 P2 111.3(5) . . ?
C47 C45 H45 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N41 C48 H48 119.1 . . ?
N41 C48 C49 121.7(7) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(7) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(7) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C52 124.1(7) . . ?
C50 C51 C59 117.2(7) . . ?
C59 C51 C52 118.7(7) . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(7) . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 124.5(7) . . ?
C58 C54 C53 118.5(7) . . ?
C58 C54 C55 117.0(7) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(7) . . ?
C57 C56 H56 120.0 . . ?
N51 C57 C56 122.4(7) . . ?
N51 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
N51 C58 C54 123.3(6) . . ?
N51 C58 C59 115.8(5) . . ?
C54 C58 C59 120.9(6) . . ?
N41 C59 C51 123.6(6) . . ?
N41 C59 C58 117.6(5) . . ?
C51 C59 C58 118.8(6) . . ?
Cl1 C61 Cl2 110.9(5) . . ?
Cl1 C61 H61A 109.5 . . ?
Cl1 C61 H61B 109.5 . . ?
Cl2 C61 H61A 109.5 . . ?
Cl2 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
Cl3A C62A Cl4A 107.7(7) . . ?
Cl3A C62A H62A 110.2 . . ?
Cl3A C62A H62B 110.2 . . ?
Cl4A C62A H62A 110.2 . . ?
Cl4A C62A H62B 110.2 . . ?
H62A C62A H62B 108.5 . . ?
Cl3B C62B H62C 110.2 . . ?
Cl3B C62B H62D 110.2 . . ?
Cl4B C62B Cl3B 107.5(14) . . ?
Cl4B C62B H62C 110.2 . . ?
Cl4B C62B H62D 110.2 . . ?
H62C C62B H62D 108.5 . . ?
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 1.838(5) . ?
Sb1 F2 1.867(4) . ?
Sb1 F3 1.862(5) . ?
Sb1 F4 1.865(5) . ?
Sb1 F5 1.854(5) . ?
Sb1 F6 1.869(5) . ?
Sb2 F7 1.867(4) . ?
Sb2 F8 1.891(4) . ?
Sb2 F9 1.850(4) . ?
Sb2 F10 1.866(4) . ?
Sb2 F11 1.855(4) . ?
Sb2 F12 1.860(4) . ?
Ni1 P1 2.1184(16) . ?
Ni1 N1 2.113(5) . ?
Ni1 N21 1.951(5) . ?
Ni1 N31 2.181(5) . ?
Ni1 C1 1.862(5) . ?
P1 O1 1.653(4) . ?
P1 C12 1.840(6) . ?
P1 C15 1.832(6) . ?
O1 C2 1.377(7) . ?
O2 C9 1.432(8) . ?
O2 C10 1.428(7) . ?
N1 C7 1.484(7) . ?
N1 C8 1.486(7) . ?
N1 C11 1.482(7) . ?
N21 C27 1.328(8) . ?
N21 C28 1.378(8) . ?
N31 C18 1.328(8) . ?
N31 C29 1.352(8) . ?
C1 C2 1.387(8) . ?
C1 C6 1.390(8) . ?
C2 C3 1.390(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 C7 1.511(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.535(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C12 C13 1.537(8) . ?
C12 C14 1.533(8) . ?
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 1.527(9) . ?
C15 C17 1.538(9) . ?
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 1.384(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(12) . ?
C21 C22 1.440(12) . ?
C21 C29 1.411(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.326(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.448(12) . ?
C24 C25 1.377(11) . ?
C24 C28 1.417(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.407(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.422(9) . ?
Ni2 P2 2.1186(17) . ?
Ni2 N2 2.101(5) . ?
Ni2 N41 1.950(5) . ?
Ni2 N51 2.179(5) . ?
Ni2 C31 1.858(6) . ?
P2 O3 1.656(5) . ?
P2 C42 1.828(7) . ?
P2 C45 1.830(7) . ?
O3 C32 1.403(7) . ?
O4 C39 1.424(8) . ?
O4 C40 1.412(8) . ?
N2 C37 1.496(8) . ?
N2 C38 1.487(8) . ?
N2 C41 1.497(8) . ?
N41 C48 1.346(8) . ?
N41 C59 1.361(8) . ?
N51 C57 1.321(8) . ?
N51 C58 1.350(8) . ?
C31 C32 1.387(9) . ?
C31 C36 1.387(8) . ?
C32 C33 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(9) . ?
C36 C37 1.503(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.516(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42 1.0000 . ?
C42 C43 1.525(9) . ?
C42 C44 1.515(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.533(10) . ?
C45 C47 1.552(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.403(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.359(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(11) . ?
C51 C52 1.447(11) . ?
C51 C59 1.409(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.335(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.437(10) . ?
C54 C55 1.407(10) . ?
C54 C58 1.403(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.351(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.405(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.441(9) . ?
Cl1 C61 1.751(7) . ?
Cl2 C61 1.775(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
Cl3A C62A 1.769(11) . ?
Cl4A C62A 1.780(12) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
Cl3B C62B 1.776(16) . ?
Cl4B C62B 1.769(17) . ?
C62B H62C 0.9900 . ?
C62B H62D 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 -12.3(4) . . . . ?
Ni1 P1 C12 C13 50.8(5) . . . . ?
Ni1 P1 C12 C14 173.7(4) . . . . ?
Ni1 P1 C15 C16 76.8(5) . . . . ?
Ni1 P1 C15 C17 -46.6(5) . . . . ?
Ni1 N1 C7 C6 36.1(5) . . . . ?
Ni1 N1 C8 C9 174.9(4) . . . . ?
Ni1 N1 C11 C10 -170.2(4) . . . . ?
Ni1 N21 C27 C26 -179.2(5) . . . . ?
Ni1 N21 C28 C24 -178.1(4) . . . . ?
Ni1 N21 C28 C29 0.8(6) . . . . ?
Ni1 N31 C18 C19 -170.9(4) . . . . ?
Ni1 N31 C29 C21 175.1(4) . . . . ?
Ni1 N31 C29 C28 -5.3(6) . . . . ?
Ni1 C1 C2 O1 1.2(8) . . . . ?
Ni1 C1 C2 C3 -179.2(5) . . . . ?
Ni1 C1 C6 C5 178.2(5) . . . . ?
Ni1 C1 C6 C7 -0.7(7) . . . . ?
P1 Ni1 C1 C2 -7.4(5) . . . . ?
P1 Ni1 C1 C6 172.4(5) . . . . ?
P1 O1 C2 C1 8.0(6) . . . . ?
P1 O1 C2 C3 -171.6(5) . . . . ?
O1 P1 C12 C13 -67.1(5) . . . . ?
O1 P1 C12 C14 55.9(5) . . . . ?
O1 P1 C15 C16 -165.4(4) . . . . ?
O1 P1 C15 C17 71.2(5) . . . . ?
O1 C2 C3 C4 -179.2(6) . . . . ?
O2 C10 C11 N1 59.1(7) . . . . ?
N1 Ni1 C1 C2 -162.0(5) . . . . ?
N1 Ni1 C1 C6 17.7(5) . . . . ?
N1 C8 C9 O2 -54.6(7) . . . . ?
N21 C28 C29 N31 3.4(7) . . . . ?
N21 C28 C29 C21 -177.0(5) . . . . ?
N31 Ni1 C1 C2 108.4(5) . . . . ?
N31 Ni1 C1 C6 -71.9(5) . . . . ?
N31 C18 C19 C20 -1.6(10) . . . . ?
C1 C2 C3 C4 1.2(9) . . . . ?
C1 C6 C7 N1 -25.8(7) . . . . ?
C2 C1 C6 C5 -2.1(9) . . . . ?
C2 C1 C6 C7 179.1(5) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C3 C4 C5 C6 1.6(11) . . . . ?
C4 C5 C6 C1 0.8(10) . . . . ?
C4 C5 C6 C7 179.5(6) . . . . ?
C5 C6 C7 N1 155.4(6) . . . . ?
C6 C1 C2 O1 -178.5(5) . . . . ?
C6 C1 C2 C3 1.1(9) . . . . ?
C7 N1 C8 C9 -71.9(6) . . . . ?
C7 N1 C11 C10 70.6(6) . . . . ?
C8 N1 C7 C6 -77.3(6) . . . . ?
C8 N1 C11 C10 -52.3(6) . . . . ?
C9 O2 C10 C11 -60.0(7) . . . . ?
C10 O2 C9 C8 58.3(7) . . . . ?
C11 N1 C7 C6 161.8(5) . . . . ?
C11 N1 C8 C9 50.3(7) . . . . ?
C12 P1 O1 C2 113.2(4) . . . . ?
C12 P1 C15 C16 -60.1(5) . . . . ?
C12 P1 C15 C17 176.5(4) . . . . ?
C15 P1 O1 C2 -138.3(4) . . . . ?
C15 P1 C12 C13 -172.0(4) . . . . ?
C15 P1 C12 C14 -49.0(5) . . . . ?
C18 N31 C29 C21 1.8(8) . . . . ?
C18 N31 C29 C28 -178.6(5) . . . . ?
C18 C19 C20 C21 0.4(10) . . . . ?
C19 C20 C21 C22 -179.1(6) . . . . ?
C19 C20 C21 C29 1.7(9) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C20 C21 C29 N31 -2.9(9) . . . . ?
C20 C21 C29 C28 177.5(5) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C21 C29 N31 177.9(5) . . . . ?
C22 C21 C29 C28 -1.7(8) . . . . ?
C22 C23 C24 C25 -179.6(7) . . . . ?
C22 C23 C24 C28 -0.2(10) . . . . ?
C23 C24 C25 C26 179.7(6) . . . . ?
C23 C24 C28 N21 177.9(5) . . . . ?
C23 C24 C28 C29 -0.9(8) . . . . ?
C24 C25 C26 C27 2.2(10) . . . . ?
C24 C28 C29 N31 -177.7(5) . . . . ?
C24 C28 C29 C21 1.9(8) . . . . ?
C25 C24 C28 N21 -2.6(9) . . . . ?
C25 C24 C28 C29 178.5(5) . . . . ?
C25 C26 C27 N21 -2.7(10) . . . . ?
C27 N21 C28 C24 2.3(8) . . . . ?
C27 N21 C28 C29 -178.9(5) . . . . ?
C28 N21 C27 C26 0.4(9) . . . . ?
C28 C24 C25 C26 0.3(9) . . . . ?
C29 N31 C18 C19 0.5(8) . . . . ?
C29 C21 C22 C23 0.6(10) . . . . ?
Ni2 P2 O3 C32 17.7(4) . . . . ?
Ni2 P2 C42 C43 47.2(5) . . . . ?
Ni2 P2 C42 C44 -77.4(5) . . . . ?
Ni2 P2 C45 C46 -44.2(6) . . . . ?
Ni2 P2 C45 C47 -167.9(6) . . . . ?
Ni2 N2 C37 C36 -28.8(6) . . . . ?
Ni2 N2 C38 C39 168.9(4) . . . . ?
Ni2 N2 C41 C40 -171.2(5) . . . . ?
Ni2 N41 C48 C49 176.7(5) . . . . ?
Ni2 N41 C59 C51 -178.8(4) . . . . ?
Ni2 N41 C59 C58 0.9(6) . . . . ?
Ni2 N51 C57 C56 174.6(4) . . . . ?
Ni2 N51 C58 C54 -177.9(5) . . . . ?
Ni2 N51 C58 C59 2.8(6) . . . . ?
Ni2 C31 C32 O3 -7.9(8) . . . . ?
Ni2 C31 C32 C33 172.4(5) . . . . ?
Ni2 C31 C36 C35 -173.3(5) . . . . ?
Ni2 C31 C36 C37 3.4(8) . . . . ?
P2 Ni2 C31 C32 15.4(5) . . . . ?
P2 Ni2 C31 C36 -171.3(5) . . . . ?
P2 O3 C32 C31 -8.2(6) . . . . ?
P2 O3 C32 C33 171.5(5) . . . . ?
O3 P2 C42 C43 -70.0(5) . . . . ?
O3 P2 C42 C44 165.4(5) . . . . ?
O3 P2 C45 C46 73.1(5) . . . . ?
O3 P2 C45 C47 -50.6(7) . . . . ?
O3 C32 C33 C34 -179.0(5) . . . . ?
O4 C40 C41 N2 55.3(8) . . . . ?
N2 Ni2 C31 C32 170.1(6) . . . . ?
N2 Ni2 C31 C36 -16.5(5) . . . . ?
N2 C38 C39 O4 -59.4(7) . . . . ?
N41 C48 C49 C50 0.7(10) . . . . ?
N51 Ni2 C31 C32 -98.6(5) . . . . ?
N51 Ni2 C31 C36 74.7(5) . . . . ?
N51 C58 C59 N41 -2.6(7) . . . . ?
N51 C58 C59 C51 177.2(5) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C31 C36 C37 N2 18.7(8) . . . . ?
C32 C31 C36 C35 0.4(9) . . . . ?
C32 C31 C36 C37 177.1(6) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C33 C34 C35 C36 -0.6(10) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C34 C35 C36 C37 -176.0(6) . . . . ?
C35 C36 C37 N2 -164.8(6) . . . . ?
C36 C31 C32 O3 178.8(5) . . . . ?
C36 C31 C32 C33 -0.9(9) . . . . ?
C37 N2 C38 C39 -70.8(7) . . . . ?
C37 N2 C41 C40 73.1(7) . . . . ?
C38 N2 C37 C36 -153.9(5) . . . . ?
C38 N2 C41 C40 -47.7(7) . . . . ?
C39 O4 C40 C41 -61.3(7) . . . . ?
C40 O4 C39 C38 62.5(7) . . . . ?
C41 N2 C37 C36 87.1(6) . . . . ?
C41 N2 C38 C39 50.4(7) . . . . ?
C42 P2 O3 C32 144.1(4) . . . . ?
C42 P2 C45 C46 177.8(5) . . . . ?
C42 P2 C45 C47 54.1(7) . . . . ?
C45 P2 O3 C32 -107.3(4) . . . . ?
C45 P2 C42 C43 -175.7(5) . . . . ?
C45 P2 C42 C44 59.7(6) . . . . ?
C48 N41 C59 C51 -2.0(8) . . . . ?
C48 N41 C59 C58 177.8(5) . . . . ?
C48 C49 C50 C51 0.2(10) . . . . ?
C49 C50 C51 C52 -179.6(7) . . . . ?
C49 C50 C51 C59 -1.8(9) . . . . ?
C50 C51 C52 C53 178.6(7) . . . . ?
C50 C51 C59 N41 2.8(9) . . . . ?
C50 C51 C59 C58 -177.0(5) . . . . ?
C51 C52 C53 C54 -1.5(11) . . . . ?
C52 C51 C59 N41 -179.3(6) . . . . ?
C52 C51 C59 C58 1.0(9) . . . . ?
C52 C53 C54 C55 179.4(7) . . . . ?
C52 C53 C54 C58 0.3(10) . . . . ?
C53 C54 C55 C56 179.1(6) . . . . ?
C53 C54 C58 N51 -177.7(5) . . . . ?
C53 C54 C58 C59 1.6(9) . . . . ?
C54 C55 C56 C57 -0.2(9) . . . . ?
C54 C58 C59 N41 178.0(5) . . . . ?
C54 C58 C59 C51 -2.2(8) . . . . ?
C55 C54 C58 N51 3.1(9) . . . . ?
C55 C54 C58 C59 -177.6(5) . . . . ?
C55 C56 C57 N51 1.0(10) . . . . ?
C57 N51 C58 C54 -2.4(8) . . . . ?
C57 N51 C58 C59 178.3(5) . . . . ?
C58 N51 C57 C56 0.3(8) . . . . ?
C58 C54 C55 C56 -1.7(9) . . . . ?
C59 N41 C48 C49 0.2(9) . . . . ?
C59 C51 C52 C53 0.9(10) . . . . ?
