#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319975.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_4319975
loop_
_publ_author_name
'Luc LePichon'
'Douglas W. Stephan'
_publ_section_title
;
 Contrasting Formation of a (Phenylthio)phosphinimine and
 (Phenylthio)phosphazide. Synthesis of Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3827
_journal_page_last               3829
_journal_paper_doi               10.1021/ic001303x
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C41 H64 Cl2 N6 Ni P2 S2'
_chemical_formula_weight         896.65
_chemical_name_systematic        ?
_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                 106.3120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5918(2)
_cell_length_b                   10.60690(10)
_cell_length_c                   22.79520(10)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2
_cell_volume                     5010.46(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21473
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.152536
_exptl_absorpt_correction_T_min  0.063535
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.259
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1172P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                4190
_reflns_number_total             7727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001303x_2.cif
_cod_data_source_block           (t-Bu3PN3CH2SPh)2NiCl2
_cod_original_cell_volume        5010.45(7)
_cod_database_code               4319975
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 0.24658(4) 0.06405(9) 0.03381(4) 0.0387(3) Uani 1 1 d . . .
S1A S 0.4194(2) -0.0199(4) -0.0415(2) 0.0634(13) Uani 0.50 1 d P . .
S1B S 0.3446(2) -0.0799(4) -0.09922(18) 0.0544(11) Uani 0.50 1 d P . .
S2 S 0.28151(11) 0.3505(2) -0.07358(10) 0.0595(6) Uani 1 1 d . . .
P1 P 0.35628(10) -0.21812(19) 0.14985(9) 0.0405(5) Uani 1 1 d . . .
P2 P 0.11034(9) -0.10266(19) -0.12687(9) 0.0392(5) Uani 1 1 d . . .
Cl1 Cl 0.31612(11) 0.2158(2) 0.08813(10) 0.0597(6) Uani 1 1 d . . .
Cl2 Cl 0.15847(10) 0.0717(2) 0.06980(10) 0.0646(7) Uani 1 1 d . . .
N1 N 0.3161(3) -0.1258(5) 0.0920(3) 0.0401(15) Uani 1 1 d . . .
N2 N 0.3475(3) -0.1107(5) 0.0488(3) 0.0419(15) Uani 1 1 d . . .
N3 N 0.3174(3) -0.0283(5) 0.0097(3) 0.0400(15) Uani 1 1 d . . .
N4 N 0.1670(3) -0.0217(5) -0.0775(3) 0.0384(15) Uani 1 1 d . . .
N5 N 0.1680(3) 0.1033(6) -0.0891(3) 0.0403(15) Uani 1 1 d . . .
N6 N 0.2075(3) 0.1601(5) -0.0450(3) 0.0363(14) Uani 1 1 d . . .
C1 C 0.3430(4) -0.3903(7) 0.1280(3) 0.0435(19) Uani 1 1 d . . .
C2 C 0.3499(4) -0.4086(8) 0.0632(4) 0.064(2) Uani 1 1 d . . .
H2A H 0.3430 -0.4957 0.0518 0.095 Uiso 1 1 calc R . .
H2B H 0.3924 -0.3839 0.0625 0.095 Uiso 1 1 calc R . .
H2C H 0.3185 -0.3577 0.0350 0.095 Uiso 1 1 calc R . .
C3 C 0.2731(4) -0.4325(9) 0.1231(4) 0.070(3) Uani 1 1 d . . .
H3A H 0.2681 -0.5200 0.1119 0.105 Uiso 1 1 calc R . .
H3B H 0.2434 -0.3830 0.0925 0.105 Uiso 1 1 calc R . .
H3C H 0.2645 -0.4206 0.1618 0.105 Uiso 1 1 calc R . .
C4 C 0.3889(4) -0.4820(7) 0.1725(4) 0.061(2) Uani 1 1 d . . .
H4A H 0.3792 -0.5671 0.1585 0.091 Uiso 1 1 calc R . .
H4B H 0.3833 -0.4731 0.2126 0.091 Uiso 1 1 calc R . .
H4C H 0.4328 -0.4628 0.1739 0.091 Uiso 1 1 calc R . .
C5 C 0.4448(4) -0.1765(9) 0.1731(4) 0.064(3) Uani 1 1 d . . .
C6 C 0.4540(5) -0.0311(10) 0.1690(5) 0.100(4) Uani 1 1 d . . .
H6A H 0.4993 -0.0117 0.1808 0.150 Uiso 1 1 calc R . .
H6B H 0.4336 0.0112 0.1958 0.150 Uiso 1 1 calc R . .
H6C H 0.4349 -0.0035 0.1278 0.150 Uiso 1 1 calc R . .
C7 C 0.4801(4) -0.2367(10) 0.1303(5) 0.084(3) Uani 1 1 d . . .
H7A H 0.5249 -0.2138 0.1433 0.126 Uiso 1 1 calc R . .
H7B H 0.4613 -0.2072 0.0893 0.126 Uiso 1 1 calc R . .
H7C H 0.4761 -0.3268 0.1314 0.126 Uiso 1 1 calc R . .
C8 C 0.4808(5) -0.2208(10) 0.2393(4) 0.092(4) Uani 1 1 d . . .
H8A H 0.5255 -0.1976 0.2486 0.138 Uiso 1 1 calc R . .
H8B H 0.4773 -0.3107 0.2419 0.138 Uiso 1 1 calc R . .
H8C H 0.4618 -0.1814 0.2679 0.138 Uiso 1 1 calc R . .
C9 C 0.3168(5) -0.1744(8) 0.2110(4) 0.064(3) Uani 1 1 d . . .
C10 C 0.3403(6) -0.0398(9) 0.2362(5) 0.107(4) Uani 1 1 d . . .
H10A H 0.3199 -0.0165 0.2670 0.161 Uiso 1 1 calc R . .
H10B H 0.3291 0.0203 0.2034 0.161 Uiso 1 1 calc R . .
H10C H 0.3863 -0.0406 0.2536 0.161 Uiso 1 1 calc R . .
C11 C 0.2432(5) -0.1663(10) 0.1834(5) 0.092(4) Uani 1 1 d . . .
H11A H 0.2234 -0.1441 0.2147 0.139 Uiso 1 1 calc R . .
H11B H 0.2270 -0.2466 0.1663 0.139 Uiso 1 1 calc R . .
H11C H 0.2332 -0.1034 0.1518 0.139 Uiso 1 1 calc R . .
C12 C 0.3325(5) -0.2714(10) 0.2652(4) 0.090(3) Uani 1 1 d . . .
H12A H 0.3111 -0.2463 0.2949 0.135 Uiso 1 1 calc R . .
H12B H 0.3783 -0.2736 0.2839 0.135 Uiso 1 1 calc R . .
H12C H 0.3178 -0.3537 0.2499 0.135 Uiso 1 1 calc R . .
C13 C 0.3479(5) 0.0066(9) -0.0374(5) 0.087(4) Uani 1 1 d . . .
C14 C 0.4331(11) -0.1791(17) -0.0600(8) 0.046(5) Uiso 0.50 1 d P . .
C14B C 0.4717(14) -0.167(2) -0.0707(11) 0.075(8) Uiso 0.50 1 d P . .
C15 C 0.3867(11) -0.273(3) -0.0647(11) 0.065(7) Uiso 0.50 1 d P . .
C15B C 0.4038(10) -0.2014(19) -0.0775(8) 0.045(4) Uiso 0.50 1 d P . .
C16 C 0.3995(16) -0.398(3) -0.0774(14) 0.095(10) Uiso 0.50 1 d P . .
C16B C 0.3857(11) -0.326(3) -0.0745(11) 0.057(6) Uiso 0.50 1 d P . .
C17 C 0.4626(13) -0.423(2) -0.0854(12) 0.086(7) Uiso 0.50 1 d P . .
C17B C 0.4280(13) -0.423(2) -0.0670(10) 0.068(6) Uiso 0.50 1 d P . .
C18 C 0.5067(11) -0.330(2) -0.0817(11) 0.074(6) Uiso 0.50 1 d P . .
C18B C 0.4976(10) -0.396(2) -0.0550(10) 0.070(6) Uiso 0.50 1 d P . .
C19 C 0.4932(13) -0.207(3) -0.0686(11) 0.063(6) Uiso 0.50 1 d P . .
C19B C 0.5186(12) -0.268(3) -0.0574(12) 0.089(8) Uiso 0.50 1 d P . .
C20 C 0.1074(4) -0.0638(8) -0.2087(3) 0.052(2) Uani 1 1 d . . .
C21 C 0.1769(4) -0.0417(9) -0.2142(4) 0.066(3) Uani 1 1 d . . .
H21A H 0.1748 -0.0214 -0.2557 0.100 Uiso 1 1 calc R . .
H21B H 0.2021 -0.1168 -0.2022 0.100 Uiso 1 1 calc R . .
H21C H 0.1967 0.0267 -0.1880 0.100 Uiso 1 1 calc R . .
C22 C 0.0707(5) 0.0617(10) -0.2294(4) 0.084(3) Uani 1 1 d . . .
H22A H 0.0704 0.0799 -0.2707 0.126 Uiso 1 1 calc R . .
H22B H 0.0918 0.1289 -0.2032 0.126 Uiso 1 1 calc R . .
H22C H 0.0271 0.0538 -0.2272 0.126 Uiso 1 1 calc R . .
C23 C 0.0740(5) -0.1690(10) -0.2538(4) 0.083(3) Uani 1 1 d . . .
H23A H 0.0738 -0.1458 -0.2946 0.124 Uiso 1 1 calc R . .
H23B H 0.0305 -0.1796 -0.2520 0.124 Uiso 1 1 calc R . .
H23C H 0.0972 -0.2467 -0.2429 0.124 Uiso 1 1 calc R . .
C24 C 0.1379(4) -0.2692(7) -0.1066(4) 0.049(2) Uani 1 1 d . . .
C25 C 0.1956(4) -0.3012(8) -0.1320(5) 0.075(3) Uani 1 1 d . . .
H25A H 0.2091 -0.3865 -0.1215 0.112 Uiso 1 1 calc R . .
H25B H 0.2308 -0.2450 -0.1144 0.112 Uiso 1 1 calc R . .
H25C H 0.1827 -0.2919 -0.1756 0.112 Uiso 1 1 calc R . .
C26 C 0.0855(4) -0.3710(8) -0.1307(4) 0.075(3) Uani 1 1 d . . .
H26A H 0.1036 -0.4529 -0.1187 0.113 Uiso 1 1 calc R . .
H26B H 0.0705 -0.3664 -0.1744 0.113 Uiso 1 1 calc R . .
H26C H 0.0501 -0.3567 -0.1138 0.113 Uiso 1 1 calc R . .
C27 C 0.1643(5) -0.2810(9) -0.0345(4) 0.083(3) Uani 1 1 d . . .
H27A H 0.1787 -0.3658 -0.0238 0.125 Uiso 1 1 calc R . .
H27B H 0.1305 -0.2604 -0.0163 0.125 Uiso 1 1 calc R . .
H27C H 0.1998 -0.2240 -0.0197 0.125 Uiso 1 1 calc R . .
C28 C 0.0299(4) -0.0720(9) -0.1117(4) 0.058(2) Uani 1 1 d . . .
C29 C 0.0208(4) 0.0720(9) -0.1046(5) 0.081(3) Uani 1 1 d . . .
H29A H -0.0199 0.0871 -0.0966 0.121 Uiso 1 1 calc R . .
H29B H 0.0216 0.1143 -0.1416 0.121 Uiso 1 1 calc R . .
H29C H 0.0550 0.1035 -0.0712 0.121 Uiso 1 1 calc R . .
C30 C -0.0292(4) -0.1245(11) -0.1625(5) 0.090(4) Uani 1 1 d . . .
H30A H -0.0683 -0.1049 -0.1522 0.135 Uiso 1 1 calc R . .
H30B H -0.0252 -0.2143 -0.1653 0.135 Uiso 1 1 calc R . .
H30C H -0.0304 -0.0866 -0.2010 0.135 Uiso 1 1 calc R . .
C31 C 0.0298(4) -0.1298(10) -0.0496(4) 0.077(3) Uani 1 1 d . . .
H31A H -0.0107 -0.1127 -0.0416 0.115 Uiso 1 1 calc R . .
H31B H 0.0641 -0.0935 -0.0178 0.115 Uiso 1 1 calc R . .
H31C H 0.0360 -0.2193 -0.0507 0.115 Uiso 1 1 calc R . .
C32 C 0.2094(4) 0.2976(7) -0.0542(4) 0.050(2) Uani 1 1 d . . .
H32A H 0.2071 0.3400 -0.0172 0.060 Uiso 1 1 calc R . .
H32B H 0.1717 0.3222 -0.0867 0.060 Uiso 1 1 calc R . .
C33 C 0.2667(4) 0.3037(7) -0.1518(4) 0.046(2) Uani 1 1 d . . .
C34 C 0.2115(4) 0.3380(9) -0.1971(4) 0.069(3) Uani 1 1 d . . .
H34A H 0.1786 0.3804 -0.1863 0.082 Uiso 1 1 calc R . .
C35 C 0.2046(5) 0.3097(11) -0.2589(4) 0.080(3) Uani 1 1 d . . .
H35A H 0.1671 0.3327 -0.2887 0.096 Uiso 1 1 calc R . .
C36 C 0.2524(6) 0.2492(10) -0.2748(5) 0.078(3) Uani 1 1 d . . .
H36A H 0.2480 0.2313 -0.3157 0.094 Uiso 1 1 calc R . .
C37 C 0.3078(6) 0.2138(10) -0.2307(6) 0.086(3) Uani 1 1 d . . .
H37A H 0.3405 0.1714 -0.2417 0.103 Uiso 1 1 calc R . .
C38 C 0.3145(5) 0.2425(9) -0.1683(5) 0.069(3) Uani 1 1 d . . .
H38A H 0.3520 0.2194 -0.1386 0.083 Uiso 1 1 calc R . .
C50 C 0.0095(8) -0.4313(15) 0.0360(7) 0.144(5) Uiso 1 1 d . . .
H50A H 0.0127 -0.3648 0.0633 0.173 Uiso 1 1 calc R . .
C51 C 0.0840(9) -0.5263(19) 0.0665(9) 0.188(8) Uiso 1 1 d . . .
H51A H 0.1214 -0.5328 0.0987 0.226 Uiso 1 1 calc R . .
C52 C -0.0470(10) -0.414(2) -0.0072(10) 0.206(9) Uiso 1 1 d . . .
H52A H -0.0693 -0.3456 0.0023 0.247 Uiso 1 1 calc R . .
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'
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'
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'
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
N3 Ni1 N6 99.3(2) . . ?
N3 Ni1 Cl2 152.83(18) . . ?
N6 Ni1 Cl2 96.84(17) . . ?
N3 Ni1 Cl1 93.22(18) . . ?
N6 Ni1 Cl1 99.84(17) . . ?
Cl2 Ni1 Cl1 105.40(9) . . ?
C13 S1A C14 114.0(9) . . ?
C13 S1A S1B 56.5(4) . . ?
C14 S1A S1B 71.4(7) . . ?
C13 S1A C15B 97.6(7) . . ?
C14 S1A C15B 18.5(7) . . ?
S1B S1A C15B 53.1(5) . . ?
C13 S1A C14B 138.5(8) . . ?
C14 S1A C14B 25.7(7) . . ?
S1B S1A C14B 87.7(7) . . ?
C15B S1A C14B 40.8(8) . . ?
C13 S1B C15B 107.9(7) . . ?
C13 S1B S1A 53.1(4) . . ?
C15B S1B S1A 69.2(7) . . ?
C13 S1B C14 95.5(6) . . ?
C15B S1B C14 17.3(7) . . ?
S1A S1B C14 52.1(5) . . ?
C13 S1B C15 106.4(7) . . ?
C15B S1B C15 22.1(7) . . ?
S1A S1B C15 83.2(7) . . ?
C14 S1B C15 36.5(8) . . ?
C33 S2 C32 103.3(4) . . ?
N1 P1 C9 101.3(4) . . ?
N1 P1 C5 110.1(4) . . ?
C9 P1 C5 111.6(4) . . ?
N1 P1 C1 110.5(3) . . ?
C9 P1 C1 111.5(4) . . ?
C5 P1 C1 111.5(4) . . ?
N4 P2 C24 101.4(3) . . ?
N4 P2 C28 109.2(3) . . ?
C24 P2 C28 111.1(4) . . ?
N4 P2 C20 111.8(3) . . ?
C24 P2 C20 111.5(4) . . ?
C28 P2 C20 111.3(4) . . ?
N2 N1 P1 112.8(5) . . ?
N3 N2 N1 109.0(5) . . ?
N2 N3 C13 116.0(6) . . ?
N2 N3 Ni1 114.6(5) . . ?
C13 N3 Ni1 127.7(5) . . ?
N5 N4 P2 115.2(5) . . ?
N6 N5 N4 110.7(6) . . ?
N5 N6 C32 113.2(6) . . ?
N5 N6 Ni1 118.8(4) . . ?
C32 N6 Ni1 126.9(5) . . ?
C2 C1 C4 109.5(6) . . ?
C2 C1 C3 104.5(7) . . ?
C4 C1 C3 107.3(6) . . ?
C2 C1 P1 109.1(5) . . ?
C4 C1 P1 114.3(5) . . ?
C3 C1 P1 111.7(6) . . ?
C7 C5 C8 106.7(8) . . ?
C7 C5 C6 106.1(8) . . ?
C8 C5 C6 108.5(8) . . ?
C7 C5 P1 111.6(6) . . ?
C8 C5 P1 113.1(7) . . ?
C6 C5 P1 110.6(7) . . ?
C11 C9 C10 106.9(8) . . ?
C11 C9 C12 109.2(8) . . ?
C10 C9 C12 109.4(8) . . ?
C11 C9 P1 109.9(6) . . ?
C10 C9 P1 109.1(7) . . ?
C12 C9 P1 112.2(6) . . ?
N3 C13 S1A 130.0(8) . . ?
N3 C13 S1B 124.3(8) . . ?
S1A C13 S1B 70.5(4) . . ?
C15B C14 C14B 129(4) . . ?
C15B C14 C15 36(2) . . ?
C14B C14 C15 138(3) . . ?
C15B C14 C19 126(3) . . ?
C14B C14 C19 21(2) . . ?
C15 C14 C19 121.1(18) . . ?
C15B C14 S1A 106(3) . . ?
C14B C14 S1A 99(2) . . ?
C15 C14 S1A 121.9(17) . . ?
C19 C14 S1A 117.0(19) . . ?
C15B C14 C16B 40(2) . . ?
C14B C14 C16B 123(2) . . ?
C15 C14 C16B 14.7(12) . . ?
C19 C14 C16B 106.7(16) . . ?
S1A C14 C16B 136.3(16) . . ?
C15B C14 S1B 50(2) . . ?
C14B C14 S1B 125(2) . . ?
C15 C14 S1B 77.3(15) . . ?
C19 C14 S1B 142.9(17) . . ?
S1A C14 S1B 56.4(6) . . ?
C16B C14 S1B 87.5(13) . . ?
C19 C14B C14 127(5) . . ?
C19 C14B C19B 10(4) . . ?
C14 C14B C19B 118(3) . . ?
C19 C14B C15B 123(4) . . ?
C14 C14B C15B 21.2(16) . . ?
C19B C14B C15B 117.4(19) . . ?
C19 C14B C18 24(3) . . ?
C14 C14B C18 109(2) . . ?
C19B C14B C18 24.3(12) . . ?
C15B C14B C18 100.5(16) . . ?
C19 C14B S1A 157(4) . . ?
C14 C14B S1A 55.4(19) . . ?
C19B C14B S1A 151.1(18) . . ?
C15B C14B S1A 67.4(15) . . ?
C18 C14B S1A 162.6(17) . . ?
C16B C15 C15B 129(5) . . ?
C16B C15 C14 130(4) . . ?
C15B C15 C14 25.7(16) . . ?
C16B C15 C16 14(4) . . ?
C15B C15 C16 126(3) . . ?
C14 C15 C16 120.7(19) . . ?
C16B C15 C17B 31(3) . . ?
C15B C15 C17B 118(2) . . ?
C14 C15 C17B 106.1(16) . . ?
C16 C15 C17B 17.5(15) . . ?
C16B C15 S1B 138(4) . . ?
C15B C15 S1B 46.7(18) . . ?
C14 C15 S1B 66.2(15) . . ?
C16 C15 S1B 149.0(19) . . ?
C17B C15 S1B 156.5(15) . . ?
C14 C15B C15 119(4) . . ?
C14 C15B C16B 122(3) . . ?
C15 C15B C16B 20(2) . . ?
C14 C15B C14B 30(2) . . ?
C15 C15B C14B 130(3) . . ?
C16B C15B C14B 120.8(17) . . ?
C14 C15B S1B 112(3) . . ?
C15 C15B S1B 111(2) . . ?
C16B C15B S1B 120.9(17) . . ?
C14B C15B S1B 117.8(16) . . ?
C14 C15B C19 37(2) . . ?
C15 C15B C19 115(2) . . ?
C16B C15B C19 105.0(15) . . ?
C14B C15B C19 15.8(13) . . ?
S1B C15B C19 133.1(16) . . ?
C14 C15B S1A 55(2) . . ?
C15 C15B S1A 132(2) . . ?
C16B C15B S1A 151.5(17) . . ?
C14B C15B S1A 71.8(15) . . ?
S1B C15B S1A 57.7(6) . . ?
C19 C15B S1A 86.4(13) . . ?
C17B C16 C16B 133(6) . . ?
C17B C16 C15 123(5) . . ?
C16B C16 C15 10(3) . . ?
C17B C16 C17 31(3) . . ?
C16B C16 C17 124(4) . . ?
C15 C16 C17 117(2) . . ?
C15 C16B C16 156(6) . . ?
C15 C16B C17B 135(4) . . ?
C16 C16B C17B 21(3) . . ?
C15 C16B C15B 31(3) . . ?
C16 C16B C15B 139(4) . . ?
C17B C16B C15B 122.8(19) . . ?
C15 C16B C14 35(3) . . ?
C16 C16B C14 127(3) . . ?
C17B C16B C14 107.5(17) . . ?
C15B C16B C14 18.5(9) . . ?
C15 C16B C17 125(4) . . ?
C16 C16B C17 37(3) . . ?
C17B C16B C17 23.7(11) . . ?
C15B C16B C17 103.0(15) . . ?
C14 C16B C17 91.0(13) . . ?
C18B C17 C17B 104(4) . . ?
C18B C17 C18 47(2) . . ?
C17B C17 C18 127(3) . . ?
C18B C17 C16 117(3) . . ?
C17B C17 C16 21(2) . . ?
C18 C17 C16 122(2) . . ?
C18B C17 C19B 39(2) . . ?
C17B C17 C19B 110(3) . . ?
C18 C17 C19B 17.9(13) . . ?
C16 C17 C19B 108.0(19) . . ?
C18B C17 C16B 106(3) . . ?
C17B C17 C16B 35(2) . . ?
C18 C17 C16B 102.2(17) . . ?
C16 C17 C16B 19.7(14) . . ?
C19B C17 C16B 89.4(14) . . ?
C16 C17B C17 128(5) . . ?
C16 C17B C16B 26(4) . . ?
C17 C17B C16B 122(3) . . ?
C16 C17B C18B 142(5) . . ?
C17 C17B C18B 37(2) . . ?
C16B C17B C18B 119(2) . . ?
C16 C17B C15 40(4) . . ?
C17 C17B C15 117(3) . . ?
C16B C17B C15 13.6(14) . . ?
C18B C17B C15 107.6(18) . . ?
C19B C18 C18B 103(4) . . ?
C19B C18 C17 133(3) . . ?
C18B C18 C17 42.4(18) . . ?
C19B C18 C19 35(2) . . ?
C18B C18 C19 117(3) . . ?
C17 C18 C19 121(2) . . ?
C19B C18 C14B 44(2) . . ?
C18B C18 C14B 114(2) . . ?
C17 C18 C14B 111.3(18) . . ?
C19 C18 C14B 10.6(15) . . ?
C17 C18B C18 91(3) . . ?
C17 C18B C19B 118(3) . . ?
C18 C18B C19B 35.2(18) . . ?
C17 C18B C17B 39(2) . . ?
C18 C18B C17B 113(2) . . ?
C19B C18B C17B 119(2) . . ?
C17 C18B C19 101(3) . . ?
C18 C18B C19 37.7(18) . . ?
C19B C18B C19 20.2(12) . . ?
C17B C18B C19 99.4(16) . . ?
C14B C19 C19B 163(6) . . ?
C14B C19 C18 145(5) . . ?
C19B C19 C18 35(2) . . ?
C14B C19 C14 33(3) . . ?
C19B C19 C14 132(3) . . ?
C18 C19 C14 119(2) . . ?
C14B C19 C15B 41(4) . . ?
C19B C19 C15B 128(3) . . ?
C18 C19 C15B 105.9(17) . . ?
C14 C19 C15B 17.2(9) . . ?
C14B C19 C18B 133(4) . . ?
C19B C19 C18B 36(2) . . ?
C18 C19 C18B 25.7(11) . . ?
C14 C19 C18B 101.0(16) . . ?
C15B C19 C18B 92.8(13) . . ?
C19 C19B C18 110(4) . . ?
C19 C19B C18B 124(3) . . ?
C18 C19B C18B 42(2) . . ?
C19 C19B C14B 7(3) . . ?
C18 C19B C14B 112(3) . . ?
C18B C19B C14B 120(2) . . ?
C19 C19B C17 104(3) . . ?
C18 C19B C17 29(2) . . ?
C18B C19B C17 23.5(12) . . ?
C14B C19B C17 102.2(17) . . ?
C22 C20 C23 108.2(7) . . ?
C22 C20 C21 105.5(7) . . ?
C23 C20 C21 109.5(7) . . ?
C22 C20 P2 111.0(6) . . ?
C23 C20 P2 112.2(6) . . ?
C21 C20 P2 110.2(5) . . ?
C26 C24 C25 107.4(7) . . ?
C26 C24 C27 109.1(7) . . ?
C25 C24 C27 106.0(7) . . ?
C26 C24 P2 114.8(6) . . ?
C25 C24 P2 110.2(5) . . ?
C27 C24 P2 109.0(6) . . ?
C29 C28 C31 105.2(7) . . ?
C29 C28 C30 109.1(8) . . ?
C31 C28 C30 109.0(7) . . ?
C29 C28 P2 109.7(6) . . ?
C31 C28 P2 109.6(6) . . ?
C30 C28 P2 113.8(6) . . ?
N6 C32 S2 113.5(5) . . ?
C38 C33 C34 118.6(9) . . ?
C38 C33 S2 118.1(7) . . ?
C34 C33 S2 122.9(7) . . ?
C33 C34 C35 121.1(9) . . ?
C36 C35 C34 119.8(10) . . ?
C35 C36 C37 120.3(10) . . ?
C36 C37 C38 119.7(9) . . ?
C33 C38 C37 120.5(9) . . ?
C52 C50 C51 149.0(17) . . ?
C52 C51 C50 72.9(12) 3_545 . ?
C50 C52 C51 138(2) . 3_545 ?
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 N3 2.017(6) . ?
Ni1 N6 2.031(6) . ?
Ni1 Cl2 2.275(2) . ?
Ni1 Cl1 2.309(2) . ?
S1A C13 1.597(11) . ?
S1A C14 1.785(18) . ?
S1A S1B 1.883(7) . ?
S1A C15B 2.08(2) . ?
S1A C14B 2.14(3) . ?
S1B C13 1.665(11) . ?
S1B C15B 1.783(17) . ?
S1B C14 2.14(2) . ?
S1B C15 2.28(3) . ?
S2 C33 1.791(8) . ?
S2 C32 1.823(8) . ?
P1 N1 1.675(6) . ?
P1 C9 1.885(8) . ?
P1 C5 1.886(8) . ?
P1 C1 1.893(7) . ?
P2 N4 1.652(6) . ?
P2 C24 1.880(8) . ?
P2 C28 1.892(8) . ?
P2 C20 1.893(8) . ?
N1 N2 1.354(8) . ?
N2 N3 1.287(8) . ?
N3 C13 1.458(10) . ?
N4 N5 1.353(8) . ?
N5 N6 1.272(7) . ?
N6 C32 1.476(9) . ?
C1 C2 1.536(10) . ?
C1 C4 1.547(10) . ?
C1 C3 1.548(11) . ?
C5 C7 1.537(13) . ?
C5 C8 1.562(12) . ?
C5 C6 1.561(13) . ?
C9 C11 1.539(13) . ?
C9 C10 1.569(13) . ?
C9 C12 1.571(12) . ?
C14 C15B 0.69(2) . ?
C14 C14B 0.94(2) . ?
C14 C15 1.39(3) . ?
C14 C19 1.40(3) . ?
C14 C16B 1.85(3) . ?
C14B C19 0.61(3) . ?
C14B C19B 1.44(4) . ?
C14B C15B 1.48(3) . ?
C14B C18 1.93(3) . ?
C15 C16B 0.61(3) . ?
C15 C15B 0.92(2) . ?
C15 C16 1.40(4) . ?
C15 C17B 1.84(3) . ?
C15B C16B 1.39(3) . ?
C15B C19 1.88(3) . ?
C16 C17B 0.65(4) . ?
C16 C16B 0.82(3) . ?
C16 C17 1.45(4) . ?
C16B C17B 1.35(4) . ?
C16B C17 2.02(3) . ?
C17 C18B 0.91(3) . ?
C17 C17B 0.95(3) . ?
C17 C18 1.36(3) . ?
C17 C19B 2.03(4) . ?
C17B C18B 1.48(3) . ?
C18 C19B 0.85(3) . ?
C18 C18B 0.99(3) . ?
C18 C19 1.39(4) . ?
C18B C19B 1.44(4) . ?
C18B C19 2.03(4) . ?
C19 C19B 0.84(3) . ?
C20 C22 1.554(12) . ?
C20 C23 1.552(12) . ?
C20 C21 1.558(11) . ?
C24 C26 1.548(10) . ?
C24 C25 1.552(11) . ?
C24 C27 1.586(11) . ?
C28 C29 1.554(12) . ?
C28 C31 1.545(12) . ?
C28 C30 1.564(11) . ?
C33 C38 1.360(11) . ?
C33 C34 1.388(11) . ?
C34 C35 1.407(12) . ?
C35 C36 1.349(13) . ?
C36 C37 1.382(14) . ?
C37 C38 1.420(13) . ?
C50 C52 1.35(2) . ?
C50 C51 1.86(2) . ?
C51 C52 1.50(2) 3_545 ?
C52 C51 1.50(2) 3_545 ?
