#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:28:27 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549193.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_1549193
loop_
_publ_author_name
'Hachem, Hadi'
'Xu, Zijun'
'Bellec, Nathalie'
'Jeannin, Olivier'
'Auban-Senzier, Pascale'
'Guizouarn, Thierry'
'Fourmigué, Marc'
'Lorcy, Dominique'
_publ_section_title
;
 Neutral, closed-shell nickel bis(2-alkylthio-thiazole-4,5-dithiolate)
 complexes as single component molecular conductors.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6580
_journal_page_last               6589
_journal_paper_doi               10.1039/c8dt00818c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C14 H18 N2 Ni S8, C24 H20 P, C7 H8'
_chemical_formula_sum            'C45 H46 N2 Ni P S8'
_chemical_formula_weight         961
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-03-21T16:01:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.474(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0877(11)
_cell_length_b                   7.5048(3)
_cell_length_c                   24.9380(10)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.88
_cell_measurement_wavelength     0.71073
_cell_volume                     4478.4(3)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.012014
_diffrn_orient_matrix_UB_12      -0.121227
_diffrn_orient_matrix_UB_13      -0.007
_diffrn_orient_matrix_UB_21      -0.039828
_diffrn_orient_matrix_UB_22      -0.032064
_diffrn_orient_matrix_UB_23      -0.023971
_diffrn_orient_matrix_UB_31      0.003981
_diffrn_orient_matrix_UB_32      0.045066
_diffrn_orient_matrix_UB_33      -0.035884
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13916
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+7.3825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0
_reflns_number_gt                3447
_reflns_number_total             5122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00818c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1549190--1549195.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1549193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.89285(13) 0.2030(4) 0.42550(13) 0.0333(7) Uani 1 1 d . . . . .
C2 C 0.93539(13) 0.3164(4) 0.43101(13) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.84203(14) 0.4268(5) 0.36330(14) 0.0433(8) Uani 1 1 d . . . . .
C4 C 0.78606(14) 0.1758(5) 0.38559(15) 0.0460(9) Uani 1 1 d . . . . .
C5 C 0.73217(17) 0.2764(7) 0.3493(2) 0.0883(17) Uani 1 1 d . . . . .
H5A H 0.7323 0.3902 0.3669 0.133 Uiso 1 1 calc R U . . .
H5B H 0.7005 0.2085 0.3481 0.133 Uiso 1 1 calc R U . . .
H5C H 0.73 0.2932 0.3103 0.133 Uiso 1 1 calc R U . . .
C6 C 0.78990(17) 0.1578(7) 0.44820(17) 0.0652(12) Uani 1 1 d . . . . .
H6A H 0.8199 0.0783 0.4697 0.098 Uiso 1 1 calc R U . . .
H6B H 0.7554 0.111 0.4475 0.098 Uiso 1 1 calc R U . . .
H6C H 0.7968 0.2727 0.4667 0.098 Uiso 1 1 calc R U . . .
C7 C 0.78201(17) -0.0055(6) 0.35615(18) 0.0591(11) Uani 1 1 d . . . . .
H7A H 0.7759 0.0117 0.3159 0.089 Uiso 1 1 calc R U . . .
H7B H 0.7514 -0.0717 0.3583 0.089 Uiso 1 1 calc R U . . .
H7C H 0.8162 -0.0702 0.3757 0.089 Uiso 1 1 calc R U . . .
C8 C 0.95317(13) 0.2736(5) 0.26677(14) 0.0354(7) Uani 1 1 d . . . . .
C9 C 0.89625(14) 0.2910(5) 0.23969(16) 0.0472(9) Uani 1 1 d . . . . .
H9 H 0.8805 0.3832 0.2133 0.057 Uiso 1 1 calc R U . . .
C10 C 0.86244(17) 0.1694(6) 0.25219(19) 0.0625(12) Uani 1 1 d . . . . .
H10 H 0.8238 0.1793 0.2336 0.075 Uiso 1 1 calc R U . . .
C11 C 0.88554(19) 0.0350(6) 0.29158(19) 0.0606(12) Uani 1 1 d . . . . .
H11 H 0.8625 -0.0464 0.2994 0.073 Uiso 1 1 calc R U . . .
C12 C 0.94191(19) 0.0202(5) 0.31924(18) 0.0541(10) Uani 1 1 d . . . . .
H12 H 0.9573 -0.0698 0.3466 0.065 Uiso 1 1 calc R U . . .
C13 C 0.97630(16) 0.1367(5) 0.30720(15) 0.0453(9) Uani 1 1 d . . . . .
H13 H 1.0149 0.1248 0.3259 0.054 Uiso 1 1 calc R U . . .
C14 C 1.03755(13) 0.5614(5) 0.30998(13) 0.0322(7) Uani 1 1 d . . . . .
C15 C 1.03537(15) 0.5427(5) 0.36400(14) 0.0431(9) Uani 1 1 d . . . . .
H15 H 1.0163 0.447 0.3711 0.052 Uiso 1 1 calc R U . . .
C16 C 1.06133(17) 0.6651(6) 0.40742(16) 0.0581(11) Uani 1 1 d . . . . .
H16 H 1.0593 0.6528 0.4437 0.07 Uiso 1 1 calc R U . . .
C17 C 1.09017(16) 0.8054(6) 0.39749(16) 0.0553(10) Uani 1 1 d . . . . .
H17 H 1.1073 0.8887 0.4268 0.066 Uiso 1 1 calc R U . . .
C18 C 1.09370(15) 0.8227(5) 0.34429(16) 0.0488(9) Uani 1 1 d . . . . .
H18 H 1.1141 0.916 0.338 0.059 Uiso 1 1 calc R U . . .
C19 C 1.06719(14) 0.7026(5) 0.30036(14) 0.0420(8) Uani 1 1 d . . . . .
H19 H 1.0691 0.716 0.2641 0.05 Uiso 1 1 calc R U . . .
C20 C 0.7530(5) 0.6868(15) 0.4622(6) 0.127(2) Uani 0.5 1 d G U P A -1
H20 H 0.7791 0.6375 0.4498 0.153 Uiso 0.5 1 calc R U P A -1
C21 C 0.6981(5) 0.7113(14) 0.4226(4) 0.125(2) Uani 0.5 1 d G U P A -1
H21 H 0.6875 0.6783 0.3837 0.151 Uiso 0.5 1 calc R U P A -1
C22 C 0.6591(4) 0.7850(17) 0.4412(5) 0.126(3) Uani 0.5 1 d G U P A -1
H22 H 0.6224 0.8014 0.4147 0.151 Uiso 0.5 1 calc R U P A -1
C23 C 0.6750(4) 0.8343(13) 0.4994(5) 0.120(2) Uani 0.5 1 d G U P A -1
H23 H 0.6489 0.8836 0.5118 0.144 Uiso 0.5 1 calc R U P A -1
C24 C 0.7298(5) 0.8098(14) 0.5389(4) 0.125(2) Uani 0.5 1 d G U P A -1
H24 H 0.7405 0.8428 0.5778 0.15 Uiso 0.5 1 calc R U P A -1
C25 C 0.7689(4) 0.7361(18) 0.5204(5) 0.130(2) Uani 0.5 1 d G U P A -1
C26 C 0.8302(7) 0.728(3) 0.5570(8) 0.148(4) Uani 0.5 1 d . U P A -1
H26A H 0.8488 0.6717 0.5352 0.223 Uiso 0.5 1 calc R U P A -1
H26B H 0.8444 0.8466 0.5675 0.223 Uiso 0.5 1 calc R U P A -1
H26C H 0.8366 0.6606 0.5918 0.223 Uiso 0.5 1 calc R U P A -1
N1 N 0.83907(10) 0.2693(4) 0.38914(11) 0.0367(6) Uani 1 1 d . . . . .
S1 S 0.90979(3) -0.00468(12) 0.45790(4) 0.0386(2) Uani 1 1 d . . . . .
S2 S 1.00432(3) 0.26758(12) 0.47095(4) 0.0386(2) Uani 1 1 d . . . . .
S3 S 0.90999(4) 0.50618(13) 0.38988(4) 0.0464(2) Uani 1 1 d . . . . .
S4 S 0.79524(5) 0.55212(18) 0.31119(5) 0.0720(4) Uani 1 1 d . . . . .
Ni Ni 1 0 0.5 0.02998(16) Uani 1 2 d S . P . .
P1 P 1 0.41658(17) 0.25 0.0308(3) Uani 1 2 d S T P . .
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 0 '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'
S S 0.1246 0.1234 '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'
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
C2 C1 N1 113.8(3) . .
C2 C1 S1 118.0(2) . .
N1 C1 S1 128.0(3) . .
C1 C2 S2 123.4(2) . .
C1 C2 S3 110.6(2) . .
S2 C2 S3 126.0(2) . .
N1 C3 S4 133.9(3) . .
N1 C3 S3 111.1(2) . .
S4 C3 S3 115.0(2) . .
N1 C4 C7 109.0(3) . .
N1 C4 C6 107.0(3) . .
C7 C4 C6 112.0(4) . .
N1 C4 C5 114.0(3) . .
C7 C4 C5 106.4(3) . .
C6 C4 C5 108.5(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C13 119.9(3) . .
C9 C8 P1 122.1(3) . .
C13 C8 P1 118.0(3) . .
C8 C9 C10 119.1(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 120.5(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 120.2(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.5(4) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C8 119.7(4) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
C15 C14 C19 119.3(3) . .
C15 C14 P1 122.2(3) . .
C19 C14 P1 118.4(2) . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 120.2(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17 120 . .
C16 C17 H17 120 . .
C17 C18 C19 120.2(4) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 120.1(3) . .
C18 C19 H19 120 . .
C14 C19 H19 120 . .
C21 C20 C25 120 . .
C21 C20 H20 120 . .
C25 C20 H20 120 . .
C20 C21 C22 120 . .
C20 C21 H21 120 . .
C22 C21 H21 120 . .
C23 C22 C21 120 . .
C23 C22 H22 120 . .
C21 C22 H22 120 . .
C24 C23 C22 120 . .
C24 C23 H23 120 . .
C22 C23 H23 120 . .
C25 C24 C23 120 . .
C25 C24 H24 120 . .
C23 C24 H24 120 . .
C24 C25 C20 120 . .
C24 C25 C26 124.1(10) . .
C20 C25 C26 115.4(10) . .
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 . .
C3 N1 C1 112.2(3) . .
C3 N1 C4 126.4(3) . .
C1 N1 C4 121.2(3) . .
C1 S1 Ni 103.78(11) . .
C2 S2 Ni 102.22(12) . .
C2 S3 C3 92.03(17) . .
S2 Ni S2 180 . 5_756
S2 Ni S1 87.45(3) . 5_756
S2 Ni S1 92.56(3) 5_756 5_756
S2 Ni S1 92.55(3) . .
S2 Ni S1 87.45(3) 5_756 .
S1 Ni S1 180 5_756 .
C14 P1 C14 105.3(2) 2_755 .
C14 P1 C8 111.11(14) 2_755 .
C14 P1 C8 111.37(14) . .
C14 P1 C8 111.37(14) 2_755 2_755
C14 P1 C8 111.11(14) . 2_755
C8 P1 C8 106.6(2) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(5) .
C1 N1 1.423(4) .
C1 S1 1.730(3) .
C2 S2 1.713(3) .
C2 S3 1.726(3) .
C3 N1 1.363(5) .
C3 S4 1.673(4) .
C3 S3 1.733(4) .
C4 N1 1.521(4) .
C4 C7 1.529(5) .
C4 C6 1.530(5) .
C4 C5 1.533(5) .
C5 H5A 0.96 .
C5 H5B 0.96 .
C5 H5C 0.96 .
C6 H6A 0.96 .
C6 H6B 0.96 .
C6 H6C 0.96 .
C7 H7A 0.96 .
C7 H7B 0.96 .
C7 H7C 0.96 .
C8 C9 1.371(5) .
C8 C13 1.397(5) .
C8 P1 1.796(3) .
C9 C10 1.388(5) .
C9 H9 0.93 .
C10 C11 1.369(6) .
C10 H10 0.93 .
C11 C12 1.357(6) .
C11 H11 0.93 .
C12 C13 1.369(5) .
C12 H12 0.93 .
C13 H13 0.93 .
C14 C15 1.378(4) .
C14 C19 1.388(5) .
C14 P1 1.792(3) .
C15 C16 1.375(5) .
C15 H15 0.93 .
C16 C17 1.373(6) .
C16 H16 0.93 .
C17 C18 1.372(5) .
C17 H17 0.93 .
C18 C19 1.373(5) .
C18 H18 0.93 .
C19 H19 0.93 .
C20 C21 1.39 .
C20 C25 1.39 .
C20 H20 0.93 .
C21 C22 1.39 .
C21 H21 0.93 .
C22 C23 1.39 .
C22 H22 0.93 .
C23 C24 1.39 .
C23 H23 0.93 .
C24 C25 1.39 .
C24 H24 0.93 .
C25 C26 1.494(15) .
C26 H26A 0.96 .
C26 H26B 0.96 .
C26 H26C 0.96 .
S1 Ni 2.1619(8) .
S2 Ni 2.1530(8) .
Ni S2 2.1530(9) 5_756
Ni S1 2.1619(8) 5_756
P1 C14 1.792(3) 2_755
P1 C8 1.796(3) 2_755
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_4
N1 C1 C2 S2 -178.6(2) .
S1 C1 C2 S2 -3.0(4) .
N1 C1 C2 S3 -1.4(4) .
S1 C1 C2 S3 174.18(16) .
C13 C8 C9 C10 -1.3(5) .
P1 C8 C9 C10 176.2(3) .
C8 C9 C10 C11 0.8(6) .
C9 C10 C11 C12 0.5(6) .
C10 C11 C12 C13 -1.4(6) .
C11 C12 C13 C8 1.0(6) .
C9 C8 C13 C12 0.4(5) .
P1 C8 C13 C12 -177.2(3) .
C19 C14 C15 C16 1.4(5) .
P1 C14 C15 C16 -174.9(3) .
C14 C15 C16 C17 -0.8(6) .
C15 C16 C17 C18 -0.7(7) .
C16 C17 C18 C19 1.7(6) .
C17 C18 C19 C14 -1.2(6) .
C15 C14 C19 C18 -0.4(5) .
P1 C14 C19 C18 176.1(3) .
C25 C20 C21 C22 0 .
C20 C21 C22 C23 0 .
C21 C22 C23 C24 0 .
C22 C23 C24 C25 0 .
C23 C24 C25 C20 0 .
C23 C24 C25 C26 171.0(18) .
C21 C20 C25 C24 0 .
C21 C20 C25 C26 -171.7(17) .
S4 C3 N1 C1 170.9(3) .
S3 C3 N1 C1 -6.8(3) .
S4 C3 N1 C4 -14.0(5) .
S3 C3 N1 C4 168.3(2) .
C2 C1 N1 C3 5.4(4) .
S1 C1 N1 C3 -169.7(2) .
C2 C1 N1 C4 -170.0(3) .
S1 C1 N1 C4 15.0(4) .
C7 C4 N1 C3 118.0(4) .
C6 C4 N1 C3 -120.6(4) .
C5 C4 N1 C3 -0.7(5) .
C7 C4 N1 C1 -67.3(4) .
C6 C4 N1 C1 54.0(4) .
C5 C4 N1 C1 174.0(3) .
C2 C1 S1 Ni 1.4(3) .
N1 C1 S1 Ni 176.3(2) .
C1 C2 S2 Ni 2.8(3) .
S3 C2 S2 Ni -173.91(19) .
C1 C2 S3 C3 -2.1(3) .
S2 C2 S3 C3 175.0(2) .
N1 C3 S3 C2 5.1(3) .
S4 C3 S3 C2 -173.0(2) .
C15 C14 P1 C14 129.1(3) 2_755
C19 C14 P1 C14 -47.2(2) 2_755
C15 C14 P1 C8 8.6(3) .
C19 C14 P1 C8 -167.8(3) .
C15 C14 P1 C8 -110.1(3) 2_755
C19 C14 P1 C8 73.5(3) 2_755
C9 C8 P1 C14 -6.0(3) 2_755
C13 C8 P1 C14 171.6(3) 2_755
C9 C8 P1 C14 111.1(3) .
C13 C8 P1 C14 -71.4(3) .
C9 C8 P1 C8 -127.5(3) 2_755
C13 C8 P1 C8 50.0(2) 2_755
