#------------------------------------------------------------------------------
#$Date: 2018-08-11 14:35:46 +0200 (Sat 11 de Aug de 2018) $
#$Revision: 209568 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000434.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_7000434
loop_
_publ_author_name
'van der Vlugt, Jarl Ivar'
'Lutz, Martin'
'Pidko, Evgeny A.'
'Vogt, Dieter'
'Spek, Anthony L.'
_publ_section_title
;
 Cationic and neutral NiII complexes containing a non-innocent PNP
 ligand: formation of alkyl and thiolate species
;
_journal_coden_ASTM              DTARAF
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1016
_journal_page_last               1023
_journal_paper_doi               10.1039/b814806f
_journal_year                    2009
_chemical_formula_moiety         'C29 H48 N Ni P2 S, B F4'
_chemical_formula_sum            'C29 H48 B F4 N Ni P2 S'
_chemical_formula_weight         650.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1778(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2312(1)
_cell_length_b                   13.7370(1)
_cell_length_c                   18.1600(1)
_cell_measurement_reflns_used    68186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3158.21(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, denzox, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            77735
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+1.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                6262
_reflns_number_total             7246
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            B814806F.txt
_cod_data_source_block           s4128a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7000434
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.742199(16) 0.178622(15) 0.178925(13) 0.01731(7) Uani 1 1 d . . .
S1 S 0.69341(3) 0.20680(3) 0.27431(3) 0.02404(10) Uani 1 1 d . . .
P1 P 0.60714(3) 0.23320(3) 0.06007(3) 0.02065(10) Uani 1 1 d . . .
P2 P 0.89502(3) 0.12606(3) 0.27995(3) 0.01862(10) Uani 1 1 d . . .
N1 N 0.79171(11) 0.12153(10) 0.10438(9) 0.0203(3) Uani 1 1 d . . .
C1 C 0.72350(14) 0.10100(13) 0.02431(11) 0.0237(4) Uani 1 1 d . . .
C2 C 0.75535(16) 0.05334(14) -0.02720(12) 0.0304(4) Uani 1 1 d . . .
H2 H 0.7053 0.0378 -0.0823 0.037 Uiso 1 1 calc R . .
C3 C 0.85938(17) 0.02826(16) 0.00106(13) 0.0346(4) Uani 1 1 d . . .
H3 H 0.8822 -0.0046 -0.0339 0.042 Uiso 1 1 calc R . .
C4 C 0.93004(15) 0.05167(15) 0.08116(12) 0.0306(4) Uani 1 1 d . . .
H4 H 1.0029 0.0370 0.1015 0.037 Uiso 1 1 calc R . .
C5 C 0.89441(14) 0.09672(13) 0.13184(11) 0.0229(3) Uani 1 1 d . . .
C6 C 0.61238(14) 0.13431(14) -0.00535(11) 0.0268(4) Uani 1 1 d . . .
H6A H 0.5684 0.0793 -0.0039 0.032 Uiso 1 1 calc R . .
H6B H 0.5837 0.1571 -0.0633 0.032 Uiso 1 1 calc R . .
C7 C 0.46296(14) 0.23029(14) 0.03381(12) 0.0283(4) Uani 1 1 d . . .
C8 C 0.45147(15) 0.14702(15) 0.08543(13) 0.0337(4) Uani 1 1 d . . .
H8A H 0.4971 0.1595 0.1443 0.051 Uiso 1 1 calc R . .
H8B H 0.4721 0.0855 0.0696 0.051 Uiso 1 1 calc R . .
H8C H 0.3778 0.1428 0.0754 0.051 Uiso 1 1 calc R . .
C9 C 0.39113(16) 0.20817(19) -0.05823(13) 0.0418(5) Uani 1 1 d . . .
H9A H 0.3172 0.2082 -0.0688 0.063 Uiso 1 1 calc R . .
H9B H 0.4091 0.1442 -0.0720 0.063 Uiso 1 1 calc R . .
H9C H 0.4014 0.2581 -0.0925 0.063 Uiso 1 1 calc R . .
C10 C 0.42640(16) 0.32612(15) 0.05551(13) 0.0329(4) Uani 1 1 d . . .
H10A H 0.3571 0.3168 0.0536 0.049 Uiso 1 1 calc R . .
H10B H 0.4212 0.3763 0.0155 0.049 Uiso 1 1 calc R . .
H10C H 0.4775 0.3466 0.1113 0.049 Uiso 1 1 calc R . .
C11 C 0.64537(15) 0.34615(14) 0.02131(12) 0.0277(4) Uani 1 1 d . . .
C12 C 0.74574(17) 0.32554(15) 0.01248(14) 0.0359(5) Uani 1 1 d . . .
H12A H 0.7687 0.3854 -0.0039 0.054 Uiso 1 1 calc R . .
H12B H 0.7309 0.2754 -0.0298 0.054 Uiso 1 1 calc R . .
H12C H 0.8017 0.3027 0.0655 0.054 Uiso 1 1 calc R . .
C13 C 0.55986(19) 0.38066(17) -0.06325(13) 0.0414(5) Uani 1 1 d . . .
H13A H 0.4965 0.3994 -0.0584 0.062 Uiso 1 1 calc R . .
H13B H 0.5424 0.3278 -0.1036 0.062 Uiso 1 1 calc R . .
H13C H 0.5861 0.4368 -0.0817 0.062 Uiso 1 1 calc R . .
C14 C 0.67112(17) 0.42593(14) 0.08610(13) 0.0338(4) Uani 1 1 d . . .
H14A H 0.7283 0.4039 0.1389 0.051 Uiso 1 1 calc R . .
H14B H 0.6083 0.4403 0.0932 0.051 Uiso 1 1 calc R . .
H14C H 0.6934 0.4848 0.0679 0.051 Uiso 1 1 calc R . .
C15 C 0.96763(14) 0.12195(15) 0.21910(11) 0.0258(4) Uani 1 1 d . . .
H15A H 1.0005 0.1861 0.2212 0.031 Uiso 1 1 calc R . .
H15B H 1.0245 0.0727 0.2426 0.031 Uiso 1 1 calc R . .
C16 C 0.89044(14) -0.00302(13) 0.31211(11) 0.0238(4) Uani 1 1 d . . .
C17 C 0.83141(16) -0.06181(14) 0.23199(12) 0.0316(4) Uani 1 1 d . . .
H17A H 0.8236 -0.1293 0.2457 0.047 Uiso 1 1 calc R . .
H17B H 0.8716 -0.0604 0.2002 0.047 Uiso 1 1 calc R . .
H17C H 0.7614 -0.0332 0.1989 0.047 Uiso 1 1 calc R . .
C18 C 0.82795(15) -0.01101(15) 0.36201(13) 0.0310(4) Uani 1 1 d . . .
H18A H 0.8203 -0.0797 0.3728 0.046 Uiso 1 1 calc R . .
H18B H 0.7579 0.0180 0.3304 0.046 Uiso 1 1 calc R . .
H18C H 0.8658 0.0236 0.4147 0.046 Uiso 1 1 calc R . .
C19 C 1.00015(15) -0.04701(16) 0.36258(13) 0.0343(4) Uani 1 1 d . . .
H19A H 1.0354 -0.0141 0.4163 0.051 Uiso 1 1 calc R . .
H19B H 1.0420 -0.0385 0.3326 0.051 Uiso 1 1 calc R . .
H19C H 0.9934 -0.1166 0.3712 0.051 Uiso 1 1 calc R . .
C20 C 0.98049(14) 0.20893(14) 0.36760(12) 0.0276(4) Uani 1 1 d . . .
C21 C 1.09854(15) 0.19017(18) 0.39634(14) 0.0395(5) Uani 1 1 d . . .
H21A H 1.1152 0.2027 0.3504 0.059 Uiso 1 1 calc R . .
H21B H 1.1152 0.1223 0.4143 0.059 Uiso 1 1 calc R . .
H21C H 1.1406 0.2336 0.4426 0.059 Uiso 1 1 calc R . .
C22 C 0.95875(17) 0.19966(18) 0.44251(12) 0.0379(5) Uani 1 1 d . . .
H22A H 0.9969 0.2509 0.4827 0.057 Uiso 1 1 calc R . .
H22B H 0.9826 0.1358 0.4684 0.057 Uiso 1 1 calc R . .
H22C H 0.8828 0.2064 0.4244 0.057 Uiso 1 1 calc R . .
C23 C 0.95373(18) 0.31266(15) 0.33340(15) 0.0408(5) Uani 1 1 d . . .
H23A H 1.0016 0.3587 0.3747 0.061 Uiso 1 1 calc R . .
H23B H 0.8807 0.3279 0.3209 0.061 Uiso 1 1 calc R . .
H23C H 0.9618 0.3178 0.2827 0.061 Uiso 1 1 calc R . .
C24 C 0.60852(14) 0.30683(13) 0.26129(10) 0.0233(4) Uani 1 1 d . . .
C25 C 0.63977(15) 0.40228(14) 0.25929(11) 0.0273(4) Uani 1 1 d . . .
H25 H 0.7065 0.4148 0.2613 0.033 Uiso 1 1 calc R . .
C26 C 0.57421(16) 0.47934(15) 0.25439(12) 0.0332(4) Uani 1 1 d . . .
H26 H 0.5955 0.5442 0.2516 0.040 Uiso 1 1 calc R . .
C27 C 0.47778(17) 0.46212(16) 0.25352(12) 0.0369(5) Uani 1 1 d . . .
H27 H 0.4331 0.5151 0.2503 0.044 Uiso 1 1 calc R . .
C28 C 0.44669(16) 0.36770(16) 0.25733(12) 0.0334(4) Uani 1 1 d . . .
H28 H 0.3810 0.3558 0.2574 0.040 Uiso 1 1 calc R . .
C29 C 0.51164(15) 0.28998(15) 0.26103(11) 0.0281(4) Uani 1 1 d . . .
H29 H 0.4899 0.2252 0.2634 0.034 Uiso 1 1 calc R . .
F1 F 0.11652(12) 0.22254(10) 0.16064(11) 0.0591(4) Uani 1 1 d . . .
F2 F 0.28593(17) 0.19454(15) 0.24970(14) 0.1047(8) Uani 1 1 d . . .
F3 F 0.2288(2) 0.17062(19) 0.11616(18) 0.1151(9) Uani 1 1 d . . .
F4 F 0.17846(11) 0.06856(11) 0.18614(12) 0.0670(5) Uani 1 1 d . . .
B1 B 0.2030(2) 0.1649(2) 0.1798(2) 0.0444(6) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 S1 166.11(4) . . ?
N1 Ni1 P2 85.14(4) . . ?
S1 Ni1 P2 87.051(17) . . ?
N1 Ni1 P1 83.69(4) . . ?
S1 Ni1 P1 105.043(18) . . ?
P2 Ni1 P1 167.399(19) . . ?
C24 S1 Ni1 118.54(6) . . ?
C6 P1 C7 100.53(8) . . ?
C6 P1 C11 105.35(9) . . ?
C7 P1 C11 112.97(9) . . ?
C6 P1 Ni1 96.00(6) . . ?
C7 P1 Ni1 125.93(6) . . ?
C11 P1 Ni1 111.39(6) . . ?
C15 P2 C16 105.58(9) . . ?
C15 P2 C20 101.82(9) . . ?
C16 P2 C20 114.15(8) . . ?
C15 P2 Ni1 96.95(6) . . ?
C16 P2 Ni1 113.73(6) . . ?
C20 P2 Ni1 120.72(6) . . ?
C5 N1 C1 117.71(15) . . ?
C5 N1 Ni1 121.06(12) . . ?
C1 N1 Ni1 121.16(12) . . ?
N1 C1 C2 121.98(17) . . ?
N1 C1 C6 116.38(15) . . ?
C2 C1 C6 121.64(16) . . ?
C3 C2 C1 119.95(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.67(18) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.65(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.96(17) . . ?
N1 C5 C15 116.55(15) . . ?
C4 C5 C15 121.48(16) . . ?
C1 C6 P1 110.16(12) . . ?
C1 C6 H6A 109.6 . . ?
P1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
P1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C10 C7 C8 109.88(17) . . ?
C10 C7 C9 108.29(16) . . ?
C8 C7 C9 108.24(17) . . ?
C10 C7 P1 112.06(13) . . ?
C8 C7 P1 105.61(12) . . ?
C9 C7 P1 112.67(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 107.82(17) . . ?
C14 C11 C13 110.56(16) . . ?
C12 C11 C13 107.63(17) . . ?
C14 C11 P1 108.19(13) . . ?
C12 C11 P1 109.18(13) . . ?
C13 C11 P1 113.32(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 P2 109.73(12) . . ?
C5 C15 H15A 109.7 . . ?
P2 C15 H15A 109.7 . . ?
C5 C15 H15B 109.7 . . ?
P2 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C19 C16 C17 109.09(16) . . ?
C19 C16 C18 109.03(15) . . ?
C17 C16 C18 107.93(15) . . ?
C19 C16 P2 112.89(13) . . ?
C17 C16 P2 106.48(12) . . ?
C18 C16 P2 111.27(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 108.90(18) . . ?
C23 C20 C21 108.95(17) . . ?
C22 C20 C21 108.51(17) . . ?
C23 C20 P2 105.96(13) . . ?
C22 C20 P2 112.72(13) . . ?
C21 C20 P2 111.71(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.91(17) . . ?
C25 C24 S1 121.86(14) . . ?
C29 C24 S1 118.93(14) . . ?
C26 C25 C24 120.51(18) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.28(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.85(18) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.36(19) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
F2 B1 F3 108.9(2) . . ?
F2 B1 F1 111.4(2) . . ?
F3 B1 F1 108.0(3) . . ?
F2 B1 F4 110.9(3) . . ?
F3 B1 F4 107.5(2) . . ?
F1 B1 F4 109.97(19) . . ?
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 N1 1.9534(14) . ?
Ni1 S1 2.1751(5) . ?
Ni1 P2 2.2299(5) . ?
Ni1 P1 2.2639(5) . ?
S1 C24 1.7727(18) . ?
P1 C6 1.8284(19) . ?
P1 C7 1.8830(19) . ?
P1 C11 1.8837(19) . ?
P2 C15 1.8262(18) . ?
P2 C16 1.8773(18) . ?
P2 C20 1.8816(19) . ?
N1 C5 1.355(2) . ?
N1 C1 1.359(2) . ?
C1 C2 1.377(3) . ?
C1 C6 1.491(2) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C15 1.486(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.532(3) . ?
C7 C8 1.534(3) . ?
C7 C9 1.540(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.525(3) . ?
C11 C12 1.535(3) . ?
C11 C13 1.535(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.528(2) . ?
C16 C17 1.536(3) . ?
C16 C18 1.536(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.531(3) . ?
C20 C22 1.532(3) . ?
C20 C21 1.536(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(3) . ?
C24 C29 1.396(3) . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
F1 B1 1.369(3) . ?
F2 B1 1.342(3) . ?
F3 B1 1.365(4) . ?
F4 B1 1.387(3) . ?
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 Ni1 S1 C24 -157.37(19) . . . . ?
P2 Ni1 S1 C24 146.84(7) . . . . ?
P1 Ni1 S1 C24 -29.57(7) . . . . ?
N1 Ni1 P1 C6 28.13(8) . . . . ?
S1 Ni1 P1 C6 -140.87(7) . . . . ?
P2 Ni1 P1 C6 55.79(11) . . . . ?
N1 Ni1 P1 C7 135.78(9) . . . . ?
S1 Ni1 P1 C7 -33.22(8) . . . . ?
P2 Ni1 P1 C7 163.44(10) . . . . ?
N1 Ni1 P1 C11 -80.97(8) . . . . ?
S1 Ni1 P1 C11 110.03(7) . . . . ?
P2 Ni1 P1 C11 -53.30(11) . . . . ?
N1 Ni1 P2 C15 23.88(8) . . . . ?
S1 Ni1 P2 C15 -167.61(7) . . . . ?
P1 Ni1 P2 C15 -3.71(11) . . . . ?
N1 Ni1 P2 C16 -86.56(8) . . . . ?
S1 Ni1 P2 C16 81.95(7) . . . . ?
P1 Ni1 P2 C16 -114.15(10) . . . . ?
N1 Ni1 P2 C20 132.08(8) . . . . ?
S1 Ni1 P2 C20 -59.41(7) . . . . ?
P1 Ni1 P2 C20 104.49(11) . . . . ?
S1 Ni1 N1 C5 -71.3(2) . . . . ?
P2 Ni1 N1 C5 -15.27(13) . . . . ?
P1 Ni1 N1 C5 158.90(13) . . . . ?
S1 Ni1 N1 C1 105.5(2) . . . . ?
P2 Ni1 N1 C1 161.51(13) . . . . ?
P1 Ni1 N1 C1 -24.33(13) . . . . ?
C5 N1 C1 C2 2.5(3) . . . . ?
Ni1 N1 C1 C2 -174.43(14) . . . . ?
C5 N1 C1 C6 -176.60(16) . . . . ?
Ni1 N1 C1 C6 6.5(2) . . . . ?
N1 C1 C2 C3 -2.4(3) . . . . ?
C6 C1 C2 C3 176.63(18) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C1 N1 C5 C4 -0.3(3) . . . . ?
Ni1 N1 C5 C4 176.63(14) . . . . ?
C1 N1 C5 C15 178.72(15) . . . . ?
Ni1 N1 C5 C15 -4.4(2) . . . . ?
C3 C4 C5 N1 -2.0(3) . . . . ?
C3 C4 C5 C15 179.06(18) . . . . ?
N1 C1 C6 P1 21.7(2) . . . . ?
C2 C1 C6 P1 -157.34(15) . . . . ?
C7 P1 C6 C1 -161.55(13) . . . . ?
C11 P1 C6 C1 80.89(14) . . . . ?
Ni1 P1 C6 C1 -33.26(13) . . . . ?
C6 P1 C7 C10 -160.04(14) . . . . ?
C11 P1 C7 C10 -48.25(16) . . . . ?
Ni1 P1 C7 C10 94.52(14) . . . . ?
C6 P1 C7 C8 80.34(14) . . . . ?
C11 P1 C7 C8 -167.86(13) . . . . ?
Ni1 P1 C7 C8 -25.09(16) . . . . ?
C6 P1 C7 C9 -37.62(17) . . . . ?
C11 P1 C7 C9 74.18(17) . . . . ?
Ni1 P1 C7 C9 -143.05(13) . . . . ?
C6 P1 C11 C14 -165.21(13) . . . . ?
C7 P1 C11 C14 85.99(15) . . . . ?
Ni1 P1 C11 C14 -62.27(14) . . . . ?
C6 P1 C11 C12 -48.12(16) . . . . ?
C7 P1 C11 C12 -156.92(14) . . . . ?
Ni1 P1 C11 C12 54.82(15) . . . . ?
C6 P1 C11 C13 71.82(16) . . . . ?
C7 P1 C11 C13 -36.98(17) . . . . ?
Ni1 P1 C11 C13 174.77(13) . . . . ?
N1 C5 C15 P2 27.1(2) . . . . ?
C4 C5 C15 P2 -153.89(15) . . . . ?
C16 P2 C15 C5 84.54(14) . . . . ?
C20 P2 C15 C5 -155.96(13) . . . . ?
Ni1 P2 C15 C5 -32.51(13) . . . . ?
C15 P2 C16 C19 58.83(15) . . . . ?
C20 P2 C16 C19 -52.15(16) . . . . ?
Ni1 P2 C16 C19 163.89(12) . . . . ?
C15 P2 C16 C17 -60.85(14) . . . . ?
C20 P2 C16 C17 -171.83(12) . . . . ?
Ni1 P2 C16 C17 44.21(14) . . . . ?
C15 P2 C16 C18 -178.20(13) . . . . ?
C20 P2 C16 C18 70.81(15) . . . . ?
Ni1 P2 C16 C18 -73.15(13) . . . . ?
C15 P2 C20 C23 79.70(15) . . . . ?
C16 P2 C20 C23 -167.06(13) . . . . ?
Ni1 P2 C20 C23 -25.85(16) . . . . ?
C15 P2 C20 C22 -161.30(15) . . . . ?
C16 P2 C20 C22 -48.06(17) . . . . ?
Ni1 P2 C20 C22 93.15(15) . . . . ?
C15 P2 C20 C21 -38.81(16) . . . . ?
C16 P2 C20 C21 74.43(16) . . . . ?
Ni1 P2 C20 C21 -144.36(13) . . . . ?
Ni1 S1 C24 C25 -63.97(16) . . . . ?
Ni1 S1 C24 C29 122.29(13) . . . . ?
C29 C24 C25 C26 -2.1(3) . . . . ?
S1 C24 C25 C26 -175.81(14) . . . . ?
C24 C25 C26 C27 1.6(3) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C24 0.3(3) . . . . ?
C25 C24 C29 C28 1.1(3) . . . . ?
S1 C24 C29 C28 175.05(14) . . . . ?
