#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:13:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557899.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_1557899
loop_
_publ_author_name
'Yang, Jian'
'Postils, Verònica'
'Lipschutz, Michael I.'
'Fasulo, Meg'
'Raynaud, Christophe'
'Clot, Eric'
'Eisenstein, Odile'
'Tilley, T. Don'
_publ_section_title
;
 Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel
 catalysts. The dominant role of silyl-over hydrido-nickel catalytic
 intermediates
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              5043
_journal_page_last               5051
_journal_paper_doi               10.1039/D0SC00997K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C76 H76 Cl2 F14 N4 Ni2 O2 P2 Sb2'
_chemical_formula_weight         1837.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                109.074(4)
_cell_angle_beta                 108.271(3)
_cell_angle_gamma                97.907(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5566(6)
_cell_length_b                   14.6779(13)
_cell_length_c                   14.7391(8)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2305
_cell_measurement_theta_min      2.593
_cell_volume                     1974.9(3)
_computing_cell_refinement       'Bruker APEX2 v. 2009.1'
_computing_data_collection       'Bruker APEX2 v. 2009.1'
_computing_data_reduction        'Bruker APEX2 v. 2009.1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            83039
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0992P)²+13.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                4872
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc00997k4.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;Adding full bibliography for 1557899.cif.

 Adding full bibliography for 1557899.cif.
;
_cod_original_cell_volume        1974.9(2)
_cod_database_code               1557899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2829(9) 0.5473(6) 0.6984(7) 0.024(2) Uani 1 1 d . . .
H1 H 1.2069 0.5642 0.7151 0.029 Uiso 1 1 calc R . .
C2 C 1.4173(9) 0.6100(6) 0.7644(7) 0.030(2) Uani 1 1 d . . .
H2 H 1.4310 0.6655 0.8254 0.036 Uiso 1 1 calc R . .
C3 C 1.5264(9) 0.5900(6) 0.7396(7) 0.027(2) Uani 1 1 d . . .
H3 H 1.6169 0.6330 0.7816 0.032 Uiso 1 1 calc R . .
C4 C 1.5043(8) 0.5039(6) 0.6499(6) 0.0179(18) Uani 1 1 d . . .
C5 C 1.6115(8) 0.4787(6) 0.6174(7) 0.023(2) Uani 1 1 d . . .
H5 H 1.7039 0.5193 0.6567 0.027 Uiso 1 1 calc R . .
C6 C 1.5831(9) 0.3966(7) 0.5301(7) 0.028(2) Uani 1 1 d . . .
H6 H 1.6557 0.3820 0.5075 0.034 Uiso 1 1 calc R . .
C7 C 1.4489(8) 0.3328(6) 0.4727(6) 0.0194(18) Uani 1 1 d . . .
H7 H 1.4316 0.2746 0.4130 0.023 Uiso 1 1 calc R . .
C8 C 1.3420(8) 0.3548(6) 0.5032(6) 0.0151(17) Uani 1 1 d . . .
C9 C 1.3681(8) 0.4433(6) 0.5905(6) 0.0177(18) Uani 1 1 d . . .
C10 C 0.9576(9) 0.3147(6) 0.6482(7) 0.0224(19) Uani 1 1 d . . .
H10 H 0.9144 0.3678 0.6536 0.027 Uiso 1 1 calc R . .
C11 C 0.9436(10) 0.2565(7) 0.7047(7) 0.029(2) Uani 1 1 d . . .
H11 H 0.8913 0.2707 0.7471 0.034 Uiso 1 1 calc R . .
C12 C 1.0043(10) 0.1793(7) 0.6998(7) 0.027(2) Uani 1 1 d . . .
H12 H 0.9947 0.1398 0.7383 0.033 Uiso 1 1 calc R . .
C13 C 1.0819(9) 0.1597(6) 0.6355(7) 0.0218(19) Uani 1 1 d . . .
C14 C 1.1448(10) 0.0801(7) 0.6226(8) 0.035(2) Uani 1 1 d . . .
H14 H 1.1388 0.0385 0.6596 0.041 Uiso 1 1 calc R . .
C15 C 1.2147(10) 0.0623(7) 0.5566(8) 0.032(2) Uani 1 1 d . . .
H15 H 1.2588 0.0096 0.5500 0.038 Uiso 1 1 calc R . .
C16 C 1.2218(9) 0.1201(6) 0.4996(7) 0.025(2) Uani 1 1 d . . .
H16 H 1.2678 0.1052 0.4527 0.030 Uiso 1 1 calc R . .
C17 C 1.1620(8) 0.1999(6) 0.5107(6) 0.0183(18) Uani 1 1 d . . .
C18 C 1.0906(8) 0.2203(6) 0.5785(6) 0.0157(17) Uani 1 1 d . . .
C19 C 1.1507(8) 0.2108(6) 0.2408(6) 0.0179(18) Uani 1 1 d . . .
C20 C 1.0749(8) 0.2726(6) 0.2083(6) 0.0195(18) Uani 1 1 d . . .
H20 H 1.0358 0.3126 0.2513 0.023 Uiso 1 1 calc R . .
C21 C 1.0575(9) 0.2744(6) 0.1106(6) 0.0213(19) Uani 1 1 d . . .
C22 C 1.1158(9) 0.2147(6) 0.0508(7) 0.0208(19) Uani 1 1 d . . .
H22 H 1.1039 0.2164 -0.0152 0.025 Uiso 1 1 calc R . .
C23 C 1.1915(8) 0.1519(6) 0.0822(7) 0.0219(19) Uani 1 1 d . . .
C24 C 1.2103(8) 0.1516(6) 0.1804(7) 0.0197(19) Uani 1 1 d . . .
H24 H 1.2632 0.1114 0.2056 0.024 Uiso 1 1 calc R . .
C25 C 0.9702(9) 0.3412(6) 0.0733(7) 0.025(2) Uani 1 1 d . . .
C26 C 0.9470(10) 0.3247(7) -0.0386(7) 0.032(2) Uani 1 1 d . . .
H26A H 0.8881 0.3657 -0.0608 0.048 Uiso 1 1 calc R . .
H26B H 0.9017 0.2539 -0.0834 0.048 Uiso 1 1 calc R . .
H26C H 1.0363 0.3437 -0.0439 0.048 Uiso 1 1 calc R . .
C27 C 1.0455(12) 0.4510(7) 0.1426(8) 0.039(3) Uani 1 1 d . . .
H27A H 1.1357 0.4672 0.1377 0.058 Uiso 1 1 calc R . .
H27B H 1.0589 0.4628 0.2148 0.058 Uiso 1 1 calc R . .
H27C H 0.9900 0.4936 0.1197 0.058 Uiso 1 1 calc R . .
C28 C 0.8276(10) 0.3142(8) 0.0784(8) 0.033(2) Uani 1 1 d . . .
H28A H 0.7752 0.3606 0.0616 0.050 Uiso 1 1 calc R . .
H28B H 0.8395 0.3190 0.1486 0.050 Uiso 1 1 calc R . .
H28C H 0.7771 0.2457 0.0283 0.050 Uiso 1 1 calc R . .
C29 C 1.2437(9) 0.0824(7) 0.0070(7) 0.025(2) Uani 1 1 d . . .
C30 C 1.3594(14) 0.1461(9) -0.0047(12) 0.083(5) Uani 1 1 d . . .
H30A H 1.3965 0.1026 -0.0499 0.125 Uiso 1 1 calc R . .
H30B H 1.4333 0.1851 0.0638 0.125 Uiso 1 1 calc R . .
H30C H 1.3228 0.1917 -0.0355 0.125 Uiso 1 1 calc R . .
C31 C 1.3026(14) 0.0083(10) 0.0486(9) 0.066(4) Uani 1 1 d . . .
H31A H 1.2293 -0.0351 0.0549 0.098 Uiso 1 1 calc R . .
H31B H 1.3775 0.0450 0.1170 0.098 Uiso 1 1 calc R . .
H31C H 1.3388 -0.0326 0.0007 0.098 Uiso 1 1 calc R . .
C32 C 1.1256(11) 0.0221(8) -0.0943(8) 0.046(3) Uani 1 1 d . . .
H32A H 1.0907 0.0666 -0.1272 0.069 Uiso 1 1 calc R . .
H32B H 1.0514 -0.0139 -0.0821 0.069 Uiso 1 1 calc R . .
H32C H 1.1572 -0.0261 -0.1400 0.069 Uiso 1 1 calc R . .
C100 C 0.3921(12) -0.0780(9) 0.3078(11) 0.053(3) Uani 1 1 d . . .
C101 C 0.4131(13) -0.1344(9) 0.2254(10) 0.057(3) Uani 1 1 d . . .
H101 H 0.4119 -0.1119 0.1717 0.069 Uiso 1 1 calc R . .
C102 C 0.4371(14) -0.2273(9) 0.2189(10) 0.064(4) Uani 1 1 d . . .
H102 H 0.4550 -0.2689 0.1623 0.077 Uiso 1 1 calc R . .
C103 C 0.4334(13) -0.2555(10) 0.2987(11) 0.063(4) Uani 1 1 d . . .
H103 H 0.4465 -0.3190 0.2957 0.075 Uiso 1 1 calc R . .
C104 C 0.4114(13) -0.1954(10) 0.3823(11) 0.061(3) Uani 1 1 d . . .
H104 H 0.4107 -0.2166 0.4366 0.073 Uiso 1 1 calc R . .
C105 C 0.3904(14) -0.1049(11) 0.3864(13) 0.069(4) Uani 1 1 d . . .
H105 H 0.3750 -0.0617 0.4435 0.083 Uiso 1 1 calc R . .
N1 N 1.2571(7) 0.4664(5) 0.6146(5) 0.0163(15) Uani 1 1 d . . .
N2 N 1.0290(7) 0.2988(5) 0.5872(5) 0.0183(15) Uani 1 1 d . . .
O1 O 1.1657(6) 0.1975(4) 0.3333(4) 0.0187(12) Uani 1 1 d . . .
F1 F 0.8323(5) 0.3067(3) 0.4009(4) 0.0219(11) Uani 1 1 d . . .
F2 F 0.8903(5) 0.1351(3) 0.3350(4) 0.0279(12) Uani 1 1 d . . .
F3 F 0.7296(6) 0.1571(4) 0.4428(4) 0.0323(12) Uani 1 1 d . . .
F4 F 0.5618(5) 0.2133(4) 0.3090(4) 0.0296(12) Uani 1 1 d . . .
F5 F 0.6254(5) 0.0380(3) 0.2411(4) 0.0328(13) Uani 1 1 d . . .
F6 F 0.7213(5) 0.1927(4) 0.2009(4) 0.0292(12) Uani 1 1 d . . .
F10 F 0.3710(10) 0.0146(7) 0.3162(8) 0.097(3) Uani 1 1 d . . .
P1 P 1.1657(2) 0.27812(15) 0.43825(16) 0.0143(5) Uani 1 1 d . . .
Cl1 Cl 1.0559(2) 0.48968(14) 0.41025(15) 0.0168(4) Uani 1 1 d . . .
Ni1 Ni 1.05296(10) 0.39161(7) 0.51061(8) 0.0142(3) Uani 1 1 d . . .
Sb1 Sb 0.72422(6) 0.17185(4) 0.31990(4) 0.0190(2) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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 C1 C2 123.5(8) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.4(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C9 C4 C5 119.1(7) . . ?
C9 C4 C3 117.7(8) . . ?
C5 C4 C3 123.1(8) . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.3(8) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 P1 124.4(6) . . ?
C9 C8 P1 116.0(6) . . ?
N1 C9 C4 122.2(7) . . ?
N1 C9 C8 118.1(7) . . ?
C4 C9 C8 119.7(7) . . ?
N2 C10 C11 122.6(8) . . ?
N2 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.2(8) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C18 118.9(8) . . ?
C14 C13 C12 122.7(8) . . ?
C18 C13 C12 118.3(8) . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.0(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 P1 123.0(7) . . ?
C18 C17 P1 117.3(6) . . ?
N2 C18 C17 119.0(7) . . ?
N2 C18 C13 121.3(7) . . ?
C17 C18 C13 119.6(7) . . ?
C20 C19 C24 122.5(8) . . ?
C20 C19 O1 123.1(7) . . ?
C24 C19 O1 114.3(7) . . ?
C19 C20 C21 118.4(8) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 118.7(8) . . ?
C22 C21 C25 122.9(7) . . ?
C20 C21 C25 118.4(7) . . ?
C21 C22 C23 123.5(8) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 117.5(8) . . ?
C22 C23 C29 119.8(8) . . ?
C24 C23 C29 122.6(8) . . ?
C19 C24 C23 119.4(8) . . ?
C19 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C27 108.9(7) . . ?
C26 C25 C28 107.6(7) . . ?
C27 C25 C28 110.6(8) . . ?
C26 C25 C21 111.5(7) . . ?
C27 C25 C21 109.2(7) . . ?
C28 C25 C21 109.0(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C30 112.6(10) . . ?
C32 C29 C31 106.8(9) . . ?
C30 C29 C31 107.8(10) . . ?
C32 C29 C23 109.5(7) . . ?
C30 C29 C23 108.6(8) . . ?
C31 C29 C23 111.5(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C101 C100 C105 124.1(12) . . ?
C101 C100 F10 119.8(12) . . ?
C105 C100 F10 116.1(12) . . ?
C100 C101 C102 119.2(12) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C103 C102 C101 116.6(13) . . ?
C103 C102 H102 121.7 . . ?
C101 C102 H102 121.7 . . ?
C104 C103 C102 122.5(13) . . ?
C104 C103 H103 118.8 . . ?
C102 C103 H103 118.8 . . ?
C105 C104 C103 119.1(13) . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C100 C105 C104 118.5(14) . . ?
C100 C105 H105 120.8 . . ?
C104 C105 H105 120.8 . . ?
C1 N1 C9 117.7(7) . . ?
C1 N1 Ni1 120.1(5) . . ?
C9 N1 Ni1 121.4(5) . . ?
C10 N2 C18 118.4(7) . . ?
C10 N2 Ni1 120.7(6) . . ?
C18 N2 Ni1 120.8(5) . . ?
C19 O1 P1 126.6(5) . . ?
Sb1 F1 Ni1 138.8(2) . . ?
O1 P1 C8 103.3(3) . . ?
O1 P1 C17 99.6(3) . . ?
C8 P1 C17 102.2(4) . . ?
O1 P1 Ni1 146.0(2) . . ?
C8 P1 Ni1 100.1(3) . . ?
C17 P1 Ni1 99.1(3) . . ?
Ni1 Cl1 Ni1 97.18(8) . 2_766 ?
N2 Ni1 N1 93.1(3) . . ?
N2 Ni1 F1 84.9(2) . . ?
N1 Ni1 F1 177.9(2) . . ?
N2 Ni1 P1 83.35(19) . . ?
N1 Ni1 P1 80.86(18) . . ?
F1 Ni1 P1 98.59(13) . . ?
N2 Ni1 Cl1 173.99(19) . . ?
N1 Ni1 Cl1 92.96(19) . . ?
F1 Ni1 Cl1 89.09(13) . . ?
P1 Ni1 Cl1 97.74(8) . . ?
N2 Ni1 Cl1 96.28(19) . 2_766 ?
N1 Ni1 Cl1 97.37(18) . 2_766 ?
F1 Ni1 Cl1 83.17(13) . 2_766 ?
P1 Ni1 Cl1 178.15(8) . 2_766 ?
Cl1 Ni1 Cl1 82.82(8) . 2_766 ?
F5 Sb1 F6 91.5(2) . . ?
F5 Sb1 F2 89.7(2) . . ?
F6 Sb1 F2 90.8(2) . . ?
F5 Sb1 F4 92.4(2) . . ?
F6 Sb1 F4 89.8(2) . . ?
F2 Sb1 F4 177.8(2) . . ?
F5 Sb1 F3 90.9(2) . . ?
F6 Sb1 F3 177.5(2) . . ?
F2 Sb1 F3 89.8(2) . . ?
F4 Sb1 F3 89.5(2) . . ?
F5 Sb1 F1 177.5(2) . . ?
F6 Sb1 F1 88.5(2) . . ?
F2 Sb1 F1 87.8(2) . . ?
F4 Sb1 F1 90.1(2) . . ?
F3 Sb1 F1 89.0(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
C1 N1 1.323(10) . ?
C1 C2 1.413(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.353(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(12) . ?
C3 H3 0.9500 . ?
C4 C9 1.405(11) . ?
C4 C5 1.409(12) . ?
C5 C6 1.358(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(11) . ?
C8 P1 1.802(8) . ?
C9 N1 1.381(10) . ?
C10 N2 1.329(11) . ?
C10 C11 1.398(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.411(13) . ?
C13 C18 1.420(11) . ?
C14 C15 1.378(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(11) . ?
C17 P1 1.809(8) . ?
C18 N2 1.390(10) . ?
C19 C20 1.392(11) . ?
C19 C24 1.393(11) . ?
C19 O1 1.403(10) . ?
C20 C21 1.404(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(12) . ?
C21 C25 1.547(12) . ?
C22 C23 1.396(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(12) . ?
C23 C29 1.540(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.519(12) . ?
C25 C27 1.528(12) . ?
C25 C28 1.535(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.494(13) . ?
C29 C30 1.523(14) . ?
C29 C31 1.526(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C100 C101 1.331(17) . ?
C100 C105 1.344(18) . ?
C100 F10 1.379(13) . ?
C101 C102 1.400(17) . ?
C101 H101 0.9500 . ?
C102 C103 1.378(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.368(18) . ?
C103 H103 0.9500 . ?
C104 C105 1.362(17) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
N1 Ni1 2.092(6) . ?
N2 Ni1 2.070(7) . ?
O1 P1 1.611(6) . ?
F1 Sb1 1.904(4) . ?
F1 Ni1 2.262(4) . ?
F2 Sb1 1.873(5) . ?
F3 Sb1 1.877(5) . ?
F4 Sb1 1.874(5) . ?
F5 Sb1 1.867(5) . ?
F6 Sb1 1.869(5) . ?
P1 Ni1 2.347(2) . ?
Cl1 Ni1 2.381(2) . ?
Cl1 Ni1 2.404(2) 2_766 ?
Ni1 Cl1 2.404(2) 2_766 ?
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
N1 C1 C2 C3 3.0(14) . . . . ?
C1 C2 C3 C4 -2.6(14) . . . . ?
C2 C3 C4 C9 0.2(13) . . . . ?
C2 C3 C4 C5 178.7(9) . . . . ?
C9 C4 C5 C6 -0.3(13) . . . . ?
C3 C4 C5 C6 -178.8(8) . . . . ?
C4 C5 C6 C7 -2.7(14) . . . . ?
C5 C6 C7 C8 1.9(13) . . . . ?
C6 C7 C8 C9 1.8(12) . . . . ?
C6 C7 C8 P1 -178.6(6) . . . . ?
C5 C4 C9 N1 -176.4(7) . . . . ?
C3 C4 C9 N1 2.1(12) . . . . ?
C5 C4 C9 C8 4.0(12) . . . . ?
C3 C4 C9 C8 -177.5(7) . . . . ?
C7 C8 C9 N1 175.7(7) . . . . ?
P1 C8 C9 N1 -3.9(10) . . . . ?
C7 C8 C9 C4 -4.7(12) . . . . ?
P1 C8 C9 C4 175.7(6) . . . . ?
N2 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C13 -0.1(14) . . . . ?
C11 C12 C13 C14 -178.0(9) . . . . ?
C11 C12 C13 C18 -1.0(13) . . . . ?
C18 C13 C14 C15 0.8(14) . . . . ?
C12 C13 C14 C15 177.7(9) . . . . ?
C13 C14 C15 C16 -1.7(15) . . . . ?
C14 C15 C16 C17 2.2(14) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C15 C16 C17 P1 -179.5(7) . . . . ?
C16 C17 C18 N2 -178.7(7) . . . . ?
P1 C17 C18 N2 -0.8(10) . . . . ?
C16 C17 C18 C13 0.7(12) . . . . ?
P1 C17 C18 C13 178.6(6) . . . . ?
C14 C13 C18 N2 179.1(8) . . . . ?
C12 C13 C18 N2 2.1(12) . . . . ?
C14 C13 C18 C17 -0.2(12) . . . . ?
C12 C13 C18 C17 -177.3(8) . . . . ?
C24 C19 C20 C21 0.4(12) . . . . ?
O1 C19 C20 C21 -175.0(7) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C19 C20 C21 C25 178.6(7) . . . . ?
C20 C21 C22 C23 0.2(13) . . . . ?
C25 C21 C22 C23 -178.1(8) . . . . ?
C21 C22 C23 C24 -1.2(12) . . . . ?
C21 C22 C23 C29 175.6(8) . . . . ?
C20 C19 C24 C23 -1.4(12) . . . . ?
O1 C19 C24 C23 174.4(7) . . . . ?
C22 C23 C24 C19 1.7(11) . . . . ?
C29 C23 C24 C19 -174.9(7) . . . . ?
C22 C21 C25 C26 5.4(12) . . . . ?
C20 C21 C25 C26 -172.9(8) . . . . ?
C22 C21 C25 C27 -115.1(9) . . . . ?
C20 C21 C25 C27 66.6(10) . . . . ?
C22 C21 C25 C28 124.0(9) . . . . ?
C20 C21 C25 C28 -54.3(10) . . . . ?
C22 C23 C29 C32 -52.6(11) . . . . ?
C24 C23 C29 C32 124.0(9) . . . . ?
C22 C23 C29 C30 70.7(12) . . . . ?
C24 C23 C29 C30 -112.7(11) . . . . ?
C22 C23 C29 C31 -170.6(9) . . . . ?
C24 C23 C29 C31 6.0(12) . . . . ?
C105 C100 C101 C102 -1(2) . . . . ?
F10 C100 C101 C102 178.7(12) . . . . ?
C100 C101 C102 C103 1.7(19) . . . . ?
C101 C102 C103 C104 -2(2) . . . . ?
C102 C103 C104 C105 1(2) . . . . ?
C101 C100 C105 C104 0(2) . . . . ?
F10 C100 C105 C104 -179.7(12) . . . . ?
C103 C104 C105 C100 0(2) . . . . ?
C2 C1 N1 C9 -0.7(12) . . . . ?
C2 C1 N1 Ni1 -170.8(7) . . . . ?
C4 C9 N1 C1 -1.9(11) . . . . ?
C8 C9 N1 C1 177.8(7) . . . . ?
C4 C9 N1 Ni1 168.1(6) . . . . ?
C8 C9 N1 Ni1 -12.3(10) . . . . ?
C11 C10 N2 C18 0.8(12) . . . . ?
C11 C10 N2 Ni1 -177.3(7) . . . . ?
C17 C18 N2 C10 177.4(7) . . . . ?
C13 C18 N2 C10 -2.0(11) . . . . ?
C17 C18 N2 Ni1 -4.4(9) . . . . ?
C13 C18 N2 Ni1 176.2(6) . . . . ?
C20 C19 O1 P1 -30.0(10) . . . . ?
C24 C19 O1 P1 154.2(6) . . . . ?
C19 O1 P1 C8 -83.5(6) . . . . ?
C19 O1 P1 C17 171.5(6) . . . . ?
C19 O1 P1 Ni1 48.8(8) . . . . ?
C7 C8 P1 O1 -9.7(8) . . . . ?
C9 C8 P1 O1 169.8(6) . . . . ?
C7 C8 P1 C17 93.4(8) . . . . ?
C9 C8 P1 C17 -87.1(6) . . . . ?
C7 C8 P1 Ni1 -164.9(7) . . . . ?
C9 C8 P1 Ni1 14.7(6) . . . . ?
C16 C17 P1 O1 30.7(8) . . . . ?
C18 C17 P1 O1 -147.2(6) . . . . ?
C16 C17 P1 C8 -75.3(8) . . . . ?
C18 C17 P1 C8 106.8(6) . . . . ?
C16 C17 P1 Ni1 -177.7(7) . . . . ?
C18 C17 P1 Ni1 4.4(6) . . . . ?
C10 N2 Ni1 N1 103.4(6) . . . . ?
C18 N2 Ni1 N1 -74.7(6) . . . . ?
C10 N2 Ni1 F1 -76.9(6) . . . . ?
C18 N2 Ni1 F1 105.0(6) . . . . ?
C10 N2 Ni1 P1 -176.2(6) . . . . ?
C18 N2 Ni1 P1 5.7(5) . . . . ?
C10 N2 Ni1 Cl1 -75(2) . . . . ?
C18 N2 Ni1 Cl1 106.5(18) . . . . ?
C10 N2 Ni1 Cl1 5.7(6) . . . 2_766 ?
C18 N2 Ni1 Cl1 -172.5(5) . . . 2_766 ?
C1 N1 Ni1 N2 -90.3(7) . . . . ?
C9 N1 Ni1 N2 100.0(6) . . . . ?
C1 N1 Ni1 F1 -98(6) . . . . ?
C9 N1 Ni1 F1 92(6) . . . . ?
C1 N1 Ni1 P1 -173.1(6) . . . . ?
C9 N1 Ni1 P1 17.2(5) . . . . ?
C1 N1 Ni1 Cl1 89.5(6) . . . . ?
C9 N1 Ni1 Cl1 -80.1(6) . . . . ?
C1 N1 Ni1 Cl1 6.4(6) . . . 2_766 ?
C9 N1 Ni1 Cl1 -163.3(5) . . . 2_766 ?
Sb1 F1 Ni1 N2 -51.8(4) . . . . ?
Sb1 F1 Ni1 N1 -44(6) . . . . ?
Sb1 F1 Ni1 P1 30.7(4) . . . . ?
Sb1 F1 Ni1 Cl1 128.4(4) . . . . ?
Sb1 F1 Ni1 Cl1 -148.8(4) . . . 2_766 ?
O1 P1 Ni1 N2 118.1(4) . . . . ?
C8 P1 Ni1 N2 -108.9(3) . . . . ?
C17 P1 Ni1 N2 -4.7(3) . . . . ?
O1 P1 Ni1 N1 -147.7(4) . . . . ?
C8 P1 Ni1 N1 -14.7(3) . . . . ?
C17 P1 Ni1 N1 89.5(3) . . . . ?
O1 P1 Ni1 F1 34.3(4) . . . . ?
C8 P1 Ni1 F1 167.3(3) . . . . ?
C17 P1 Ni1 F1 -88.5(3) . . . . ?
O1 P1 Ni1 Cl1 -56.0(4) . . . . ?
C8 P1 Ni1 Cl1 77.1(3) . . . . ?
C17 P1 Ni1 Cl1 -178.7(3) . . . . ?
O1 P1 Ni1 Cl1 -163(2) . . . 2_766 ?
C8 P1 Ni1 Cl1 -30(3) . . . 2_766 ?
C17 P1 Ni1 Cl1 74(3) . . . 2_766 ?
Ni1 Cl1 Ni1 N2 81.7(19) 2_766 . . . ?
Ni1 Cl1 Ni1 N1 -97.06(18) 2_766 . . . ?
Ni1 Cl1 Ni1 F1 83.23(13) 2_766 . . . ?
Ni1 Cl1 Ni1 P1 -178.22(8) 2_766 . . . ?
Ni1 Cl1 Ni1 Cl1 0.0 2_766 . . 2_766 ?
Ni1 F1 Sb1 F5 -16(5) . . . . ?
Ni1 F1 Sb1 F6 -107.8(4) . . . . ?
Ni1 F1 Sb1 F2 -16.9(4) . . . . ?
Ni1 F1 Sb1 F4 162.4(4) . . . . ?
Ni1 F1 Sb1 F3 72.9(4) . . . . ?
