#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:56:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347983.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_4347983
loop_
_publ_author_name
'Schlindwein, Simon H.'
'Bader, Katharina'
'Sibold, Carlo'
'Frey, Wolfgang'
'Neugebauer, Petr'
'Orlita, Milan'
'Slageren, Joris van'
'Gudat, Dietrich'
_publ_section_title
;
 New Selective Synthesis of Dithiaboroles as a Viable Pathway to
 Functionalized Benzenedithiolenes and Their Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6186
_journal_page_last               6194
_journal_paper_doi               10.1021/acs.inorgchem.6b00821
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H30 Ni O2 P2 S4, C6 H16 N'
_chemical_formula_sum            'C44 H46 N Ni O2 P2 S4'
_chemical_formula_weight         869.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.413(6)
_cell_angle_beta                 99.263(6)
_cell_angle_gamma                92.666(5)
_cell_formula_units_Z            2
_cell_length_a                   12.690(2)
_cell_length_b                   13.161(3)
_cell_length_c                   13.853(3)
_cell_measurement_reflns_used    3807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      1.587
_cell_volume                     2141.2(8)
_computing_cell_refinement       'Bruker ApexII Software Suite, 2008'
_computing_data_collection       'Bruker ApexII Software Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software Suite, 2008'
_computing_molecular_graphics    'SHELXS plus XP (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29254
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7307
_exptl_absorpt_correction_T_min  0.6747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BLESSING 1995'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       irregular
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3807
_reflns_number_total             7506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            11(gud211).cif
_cod_data_source_block           gud211
_cod_original_cell_volume        2141.1(7)
_cod_database_code               4347983
_shelx_shelxl_version_number     2014/7
_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_min   0.914
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1A Ni 0.5000 0.0000 0.5000 0.0175(3) Uani 1 2 d S . P
S1A S 0.35387(11) 0.06806(13) 0.46604(11) 0.0195(4) Uani 1 1 d . . .
S2A S 0.57112(11) 0.05179(13) 0.39252(12) 0.0222(4) Uani 1 1 d . . .
P1A P 0.14033(11) 0.29175(13) 0.41445(12) 0.0172(4) Uani 1 1 d . . .
O1A O 0.1467(3) 0.3732(3) 0.3617(3) 0.0209(10) Uani 1 1 d . . .
C1A C 0.2913(4) 0.1659(5) 0.3206(4) 0.0182(14) Uani 1 1 d . . .
C2A C 0.3737(4) 0.1220(5) 0.3704(4) 0.0179(14) Uani 1 1 d . . .
C3A C 0.4736(4) 0.1181(5) 0.3408(4) 0.0221(15) Uani 1 1 d . . .
C4A C 0.0064(4) 0.2662(5) 0.4349(4) 0.0137(13) Uani 1 1 d . . .
C5A C 0.2216(4) 0.3382(5) 0.5439(4) 0.0168(14) Uani 1 1 d . . .
C6A C 0.4943(5) 0.1634(5) 0.2665(5) 0.0295(17) Uani 1 1 d . . .
H6A H 0.5630 0.1623 0.2476 0.035 Uiso 1 1 calc R U .
C7A C 0.4148(5) 0.2093(5) 0.2214(5) 0.0315(17) Uani 1 1 d . . .
H7A H 0.4293 0.2417 0.1723 0.038 Uiso 1 1 calc R U .
C8A C 0.3135(4) 0.2091(5) 0.2469(5) 0.0281(16) Uani 1 1 d . . .
H8A H 0.2586 0.2389 0.2131 0.034 Uiso 1 1 calc R U .
C9A C -0.0540(4) 0.1657(5) 0.3934(4) 0.0214(15) Uani 1 1 d . . .
H9A H -0.0238 0.1044 0.3538 0.026 Uiso 1 1 calc R U .
C10A C -0.1589(4) 0.1544(5) 0.4098(5) 0.0255(16) Uani 1 1 d . . .
H10A H -0.2002 0.0856 0.3815 0.031 Uiso 1 1 calc R U .
C11A C -0.2021(5) 0.2445(5) 0.4676(4) 0.0242(15) Uani 1 1 d . . .
H11A H -0.2737 0.2372 0.4785 0.029 Uiso 1 1 calc R U .
C12A C -0.1425(4) 0.3447(5) 0.5095(4) 0.0209(15) Uani 1 1 d . . .
H12A H -0.1722 0.4063 0.5495 0.025 Uiso 1 1 calc R U .
C13A C -0.0393(4) 0.3538(5) 0.4921(4) 0.0182(14) Uani 1 1 d . . .
H13A H 0.0017 0.4227 0.5205 0.022 Uiso 1 1 calc R U .
C14A C 0.2834(4) 0.4378(5) 0.5790(5) 0.0274(16) Uani 1 1 d . . .
H14A H 0.2842 0.4794 0.5346 0.033 Uiso 1 1 calc R U .
C15A C 0.3447(5) 0.4768(6) 0.6801(5) 0.040(2) Uani 1 1 d . . .
H15A H 0.3864 0.5453 0.7048 0.048 Uiso 1 1 calc R U .
C16A C 0.3443(5) 0.4159(7) 0.7431(5) 0.044(2) Uani 1 1 d . . .
H16A H 0.3869 0.4416 0.8111 0.053 Uiso 1 1 calc R U .
C17A C 0.2826(5) 0.3178(6) 0.7086(5) 0.0372(19) Uani 1 1 d . . .
H17A H 0.2817 0.2766 0.7534 0.045 Uiso 1 1 calc R U .
C18A C 0.2223(4) 0.2788(5) 0.6099(4) 0.0275(16) Uani 1 1 d . . .
H18A H 0.1806 0.2104 0.5865 0.033 Uiso 1 1 calc R U .
C19A C 0.1786(4) 0.1615(4) 0.3432(4) 0.0149(14) Uani 1 1 d . . .
H19A H 0.1730 0.1127 0.3837 0.018 Uiso 1 1 calc R U .
H19B H 0.1273 0.1298 0.2763 0.018 Uiso 1 1 calc R U .
Ni1B Ni 0.0000 1.0000 0.0000 0.0156(3) Uani 1 2 d S . P
S1B S 0.14582(10) 0.95048(12) 0.06362(11) 0.0174(4) Uani 1 1 d . . .
S2B S -0.08652(11) 0.95615(13) 0.10394(11) 0.0185(4) Uani 1 1 d . . .
P1B P 0.33250(11) 0.73267(13) 0.13655(12) 0.0174(4) Uani 1 1 d . . .
O1B O 0.2446(3) 0.6706(3) 0.0474(3) 0.0248(10) Uani 1 1 d . . .
C1B C 0.1926(4) 0.8708(4) 0.2246(4) 0.0147(13) Uani 1 1 d . . .
C2B C 0.1141(4) 0.9051(4) 0.1609(4) 0.0146(13) Uani 1 1 d . . .
C3B C 0.0083(4) 0.9073(5) 0.1794(4) 0.0173(14) Uani 1 1 d . . .
C4B C 0.4587(4) 0.7421(5) 0.0945(4) 0.0190(14) Uani 1 1 d . . .
C5B C 0.3551(4) 0.6663(5) 0.2312(4) 0.0171(14) Uani 1 1 d . . .
C6B C -0.0195(4) 0.8722(5) 0.2577(4) 0.0186(14) Uani 1 1 d . . .
H6B H -0.0915 0.8718 0.2687 0.022 Uiso 1 1 calc R U .
C7B C 0.0564(4) 0.8386(5) 0.3182(4) 0.0198(14) Uani 1 1 d . . .
H7B H 0.0373 0.8151 0.3715 0.024 Uiso 1 1 calc R U .
C8B C 0.1624(4) 0.8385(5) 0.3021(4) 0.0197(14) Uani 1 1 d . . .
H8B H 0.2147 0.8157 0.3455 0.024 Uiso 1 1 calc R U .
C9B C 0.5309(4) 0.8352(6) 0.1339(5) 0.0335(18) Uani 1 1 d . . .
H9B H 0.5137 0.8981 0.1843 0.040 Uiso 1 1 calc R U .
C10B C 0.6277(5) 0.8373(6) 0.1004(5) 0.0328(18) Uani 1 1 d . . .
H10B H 0.6767 0.9013 0.1284 0.039 Uiso 1 1 calc R U .
C11B C 0.6531(5) 0.7479(7) 0.0274(5) 0.040(2) Uani 1 1 d . . .
H11B H 0.7194 0.7497 0.0040 0.048 Uiso 1 1 calc R U .
C12B C 0.5820(6) 0.6547(6) -0.0123(5) 0.043(2) Uani 1 1 d . . .
H12B H 0.5998 0.5921 -0.0628 0.052 Uiso 1 1 calc R U .
C13B C 0.4846(5) 0.6520(5) 0.0210(5) 0.0335(17) Uani 1 1 d . . .
H13B H 0.4359 0.5878 -0.0069 0.040 Uiso 1 1 calc R U .
C14B C 0.2957(4) 0.5689(5) 0.2140(5) 0.0226(15) Uani 1 1 d . . .
H14B H 0.2433 0.5372 0.1521 0.027 Uiso 1 1 calc R U .
C15B C 0.3126(5) 0.5173(5) 0.2874(5) 0.0328(17) Uani 1 1 d . . .
H15B H 0.2713 0.4509 0.2760 0.039 Uiso 1 1 calc R U .
C16B C 0.3890(5) 0.5624(5) 0.3761(5) 0.0295(16) Uani 1 1 d . . .
H16B H 0.4013 0.5259 0.4250 0.035 Uiso 1 1 calc R U .
C17B C 0.4486(5) 0.6603(5) 0.3956(5) 0.0251(16) Uani 1 1 d . . .
H17B H 0.4998 0.6923 0.4582 0.030 Uiso 1 1 calc R U .
C18B C 0.4321(4) 0.7107(5) 0.3221(4) 0.0209(14) Uani 1 1 d . . .
H18B H 0.4740 0.7768 0.3338 0.025 Uiso 1 1 calc R U .
C19B C 0.3067(4) 0.8684(5) 0.2068(4) 0.0184(14) Uani 1 1 d . . .
H19C H 0.3566 0.8964 0.2748 0.022 Uiso 1 1 calc R U .
H19D H 0.3198 0.9161 0.1668 0.022 Uiso 1 1 calc R U .
H1N H 0.142(4) 0.687(4) 0.948(4) 0.021(16) Uiso 1 1 d . . .
N1N N 0.0880(4) 0.6623(4) 0.8876(4) 0.0188(12) Uani 1 1 d . . .
C1N C 0.1024(4) 0.5446(5) 0.8452(4) 0.0216(15) Uani 1 1 d . . .
H1N1 H 0.1081 0.5152 0.9028 0.026 Uiso 1 1 calc R U .
H1N2 H 0.1712 0.5374 0.8196 0.026 Uiso 1 1 calc R U .
C2N C -0.0204(4) 0.6835(5) 0.9138(5) 0.0255(16) Uani 1 1 d . . .
H2N1 H -0.0756 0.6516 0.8497 0.031 Uiso 1 1 calc R U .
H2N2 H -0.0244 0.7626 0.9402 0.031 Uiso 1 1 calc R U .
C3N C 0.1121(4) 0.7215(5) 0.8152(4) 0.0261(15) Uani 1 1 d . . .
H3N1 H 0.0760 0.6784 0.7431 0.031 Uiso 1 1 calc R U .
H3N2 H 0.0819 0.7920 0.8352 0.031 Uiso 1 1 calc R U .
C4N C 0.0142(5) 0.4771(5) 0.7584(5) 0.0379(18) Uani 1 1 d . . .
H4N1 H 0.0299 0.4014 0.7354 0.057 Uiso 1 1 calc R U .
H4N2 H -0.0541 0.4817 0.7833 0.057 Uiso 1 1 calc R U .
H4N3 H 0.0091 0.5039 0.7000 0.057 Uiso 1 1 calc R U .
C5N C -0.0446(4) 0.6364(5) 0.9948(5) 0.0320(17) Uani 1 1 d . . .
H5N1 H -0.1163 0.6521 1.0095 0.048 Uiso 1 1 calc R U .
H5N2 H -0.0422 0.5577 0.9684 0.048 Uiso 1 1 calc R U .
H5N3 H 0.0090 0.6687 1.0590 0.048 Uiso 1 1 calc R U .
C6N C 0.2306(5) 0.7411(6) 0.8175(5) 0.047(2) Uani 1 1 d . . .
H6N1 H 0.2416 0.7793 0.7696 0.070 Uiso 1 1 calc R U .
H6N2 H 0.2666 0.7851 0.8883 0.070 Uiso 1 1 calc R U .
H6N3 H 0.2607 0.6715 0.7962 0.070 Uiso 1 1 calc R U .
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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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'
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
S2A Ni1A S2A 180.0 2_656 .
S2A Ni1A S1A 92.10(6) 2_656 2_656
S2A Ni1A S1A 87.90(6) . 2_656
S2A Ni1A S1A 87.90(6) 2_656 .
S2A Ni1A S1A 92.10(6) . .
S1A Ni1A S1A 180.0 2_656 .
C2A S1A Ni1A 105.07(18) . .
C3A S2A Ni1A 104.8(2) . .
O1A P1A C4A 112.0(2) . .
O1A P1A C19A 113.9(2) . .
C4A P1A C19A 106.1(3) . .
O1A P1A C5A 112.2(3) . .
C4A P1A C5A 104.2(2) . .
C19A P1A C5A 107.9(2) . .
C8A C1A C2A 119.0(5) . .
C8A C1A C19A 119.9(5) . .
C2A C1A C19A 121.0(5) . .
C3A C2A C1A 119.6(5) . .
C3A C2A S1A 118.1(4) . .
C1A C2A S1A 122.2(4) . .
C2A C3A C6A 120.2(5) . .
C2A C3A S2A 119.8(5) . .
C6A C3A S2A 120.0(4) . .
C13A C4A C9A 118.7(5) . .
C13A C4A P1A 117.1(5) . .
C9A C4A P1A 124.2(4) . .
C18A C5A C14A 119.0(5) . .
C18A C5A P1A 122.2(5) . .
C14A C5A P1A 118.8(5) . .
C7A C6A C3A 119.6(5) . .
C7A C6A H6A 120.2 . .
C3A C6A H6A 120.2 . .
C6A C7A C8A 120.6(6) . .
C6A C7A H7A 119.7 . .
C8A C7A H7A 119.7 . .
C1A C8A C7A 120.9(5) . .
C1A C8A H8A 119.5 . .
C7A C8A H8A 119.5 . .
C4A C9A C10A 120.3(5) . .
C4A C9A H9A 119.9 . .
C10A C9A H9A 119.9 . .
C11A C10A C9A 119.4(6) . .
C11A C10A H10A 120.3 . .
C9A C10A H10A 120.3 . .
C12A C11A C10A 120.8(5) . .
C12A C11A H11A 119.6 . .
C10A C11A H11A 119.6 . .
C13A C12A C11A 118.8(5) . .
C13A C12A H12A 120.6 . .
C11A C12A H12A 120.6 . .
C12A C13A C4A 122.2(6) . .
C12A C13A H13A 118.9 . .
C4A C13A H13A 118.9 . .
C5A C14A C15A 119.8(6) . .
C5A C14A H14A 120.1 . .
C15A C14A H14A 120.1 . .
C16A C15A C14A 119.8(7) . .
C16A C15A H15A 120.1 . .
C14A C15A H15A 120.1 . .
C15A C16A C17A 120.4(6) . .
C15A C16A H16A 119.8 . .
C17A C16A H16A 119.8 . .
C18A C17A C16A 120.4(7) . .
C18A C17A H17A 119.8 . .
C16A C17A H17A 119.8 . .
C17A C18A C5A 120.6(6) . .
C17A C18A H18A 119.7 . .
C5A C18A H18A 119.7 . .
C1A C19A P1A 114.0(4) . .
C1A C19A H19A 108.8 . .
P1A C19A H19A 108.8 . .
C1A C19A H19B 108.8 . .
P1A C19A H19B 108.8 . .
H19A C19A H19B 107.7 . .
S1B Ni1B S1B 180.0 2_575 .
S1B Ni1B S2B 92.02(5) 2_575 2_575
S1B Ni1B S2B 87.98(5) . 2_575
S1B Ni1B S2B 87.98(5) 2_575 .
S1B Ni1B S2B 92.02(5) . .
S2B Ni1B S2B 180.0 2_575 .
C2B S1B Ni1B 105.47(18) . .
C3B S2B Ni1B 104.92(19) . .
O1B P1B C5B 111.2(2) . .
O1B P1B C19B 114.3(2) . .
C5B P1B C19B 105.9(3) . .
O1B P1B C4B 111.7(2) . .
C5B P1B C4B 105.8(2) . .
C19B P1B C4B 107.5(3) . .
C8B C1B C2B 118.8(5) . .
C8B C1B C19B 120.9(5) . .
C2B C1B C19B 120.3(5) . .
C3B C2B C1B 119.3(5) . .
C3B C2B S1B 118.8(4) . .
C1B C2B S1B 121.8(4) . .
C6B C3B C2B 120.1(5) . .
C6B C3B S2B 121.1(4) . .
C2B C3B S2B 118.8(4) . .
C13B C4B C9B 119.0(5) . .
C13B C4B P1B 118.0(5) . .
C9B C4B P1B 123.0(5) . .
C14B C5B C18B 118.9(5) . .
C14B C5B P1B 119.8(4) . .
C18B C5B P1B 121.3(5) . .
C7B C6B C3B 120.1(5) . .
C7B C6B H6B 120.0 . .
C3B C6B H6B 120.0 . .
C6B C7B C8B 120.2(5) . .
C6B C7B H7B 119.9 . .
C8B C7B H7B 119.9 . .
C1B C8B C7B 121.4(5) . .
C1B C8B H8B 119.3 . .
C7B C8B H8B 119.3 . .
C10B C9B C4B 120.6(6) . .
C10B C9B H9B 119.7 . .
C4B C9B H9B 119.7 . .
C11B C10B C9B 120.3(7) . .
C11B C10B H10B 119.8 . .
C9B C10B H10B 119.8 . .
C10B C11B C12B 119.6(6) . .
C10B C11B H11B 120.2 . .
C12B C11B H11B 120.2 . .
C11B C12B C13B 120.4(7) . .
C11B C12B H12B 119.8 . .
C13B C12B H12B 119.8 . .
C4B C13B C12B 120.1(7) . .
C4B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C5B C14B C15B 120.0(6) . .
C5B C14B H14B 120.0 . .
C15B C14B H14B 120.0 . .
C16B C15B C14B 119.9(6) . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C15B C16B C17B 121.1(6) . .
C15B C16B H16B 119.5 . .
C17B C16B H16B 119.5 . .
C18B C17B C16B 118.7(6) . .
C18B C17B H17B 120.6 . .
C16B C17B H17B 120.6 . .
C17B C18B C5B 121.3(6) . .
C17B C18B H18B 119.4 . .
C5B C18B H18B 119.4 . .
C1B C19B P1B 111.1(4) . .
C1B C19B H19C 109.4 . .
P1B C19B H19C 109.4 . .
C1B C19B H19D 109.4 . .
P1B C19B H19D 109.4 . .
H19C C19B H19D 108.0 . .
C2N N1N C1N 113.7(4) . .
C2N N1N C3N 109.7(4) . .
C1N N1N C3N 112.0(4) . .
C2N N1N H1N 111(3) . .
C1N N1N H1N 102(3) . .
C3N N1N H1N 108(3) . .
N1N C1N C4N 114.8(5) . .
N1N C1N H1N1 108.6 . .
C4N C1N H1N1 108.6 . .
N1N C1N H1N2 108.6 . .
C4N C1N H1N2 108.6 . .
H1N1 C1N H1N2 107.5 . .
N1N C2N C5N 112.3(4) . .
N1N C2N H2N1 109.1 . .
C5N C2N H2N1 109.1 . .
N1N C2N H2N2 109.1 . .
C5N C2N H2N2 109.1 . .
H2N1 C2N H2N2 107.9 . .
C6N C3N N1N 112.8(5) . .
C6N C3N H3N1 109.0 . .
N1N C3N H3N1 109.0 . .
C6N C3N H3N2 109.0 . .
N1N C3N H3N2 109.0 . .
H3N1 C3N H3N2 107.8 . .
C1N C4N H4N1 109.5 . .
C1N C4N H4N2 109.5 . .
H4N1 C4N H4N2 109.5 . .
C1N C4N H4N3 109.5 . .
H4N1 C4N H4N3 109.5 . .
H4N2 C4N H4N3 109.5 . .
C2N C5N H5N1 109.5 . .
C2N C5N H5N2 109.5 . .
H5N1 C5N H5N2 109.5 . .
C2N C5N H5N3 109.5 . .
H5N1 C5N H5N3 109.5 . .
H5N2 C5N H5N3 109.5 . .
C3N C6N H6N1 109.5 . .
C3N C6N H6N2 109.5 . .
H6N1 C6N H6N2 109.5 . .
C3N C6N H6N3 109.5 . .
H6N1 C6N H6N3 109.5 . .
H6N2 C6N H6N3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A S2A 2.1321(15) 2_656
Ni1A S2A 2.1321(15) .
Ni1A S1A 2.1486(14) 2_656
Ni1A S1A 2.1486(14) .
S1A C2A 1.743(6) .
S2A C3A 1.742(6) .
P1A O1A 1.491(4) .
P1A C4A 1.802(5) .
P1A C19A 1.804(5) .
P1A C5A 1.809(5) .
C1A C8A 1.382(8) .
C1A C2A 1.411(7) .
C1A C19A 1.515(7) .
C2A C3A 1.392(7) .
C3A C6A 1.402(8) .
C4A C13A 1.377(7) .
C4A C9A 1.388(8) .
C5A C18A 1.385(8) .
C5A C14A 1.389(8) .
C6A C7A 1.370(8) .
C6A H6A 0.9500 .
C7A C8A 1.387(8) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C9A C10A 1.395(7) .
C9A H9A 0.9500 .
C10A C11A 1.385(8) .
C10A H10A 0.9500 .
C11A C12A 1.381(8) .
C11A H11A 0.9500 .
C12A C13A 1.375(7) .
C12A H12A 0.9500 .
C13A H13A 0.9500 .
C14A C15A 1.401(8) .
C14A H14A 0.9500 .
C15A C16A 1.367(10) .
C15A H15A 0.9500 .
C16A C17A 1.373(10) .
C16A H16A 0.9500 .
C17A C18A 1.371(8) .
C17A H17A 0.9500 .
C18A H18A 0.9500 .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
Ni1B S1B 2.1434(13) 2_575
Ni1B S1B 2.1434(13) .
Ni1B S2B 2.1479(15) 2_575
Ni1B S2B 2.1480(15) .
S1B C2B 1.738(6) .
S2B C3B 1.751(6) .
P1B O1B 1.496(4) .
P1B C5B 1.797(6) .
P1B C19B 1.802(6) .
P1B C4B 1.803(5) .
C1B C8B 1.378(7) .
C1B C2B 1.414(7) .
C1B C19B 1.507(7) .
C2B C3B 1.407(7) .
C3B C6B 1.399(7) .
C4B C13B 1.376(8) .
C4B C9B 1.389(8) .
C5B C14B 1.385(8) .
C5B C18B 1.393(7) .
C6B C7B 1.361(7) .
C6B H6B 0.9500 .
C7B C8B 1.398(7) .
C7B H7B 0.9500 .
C8B H8B 0.9500 .
C9B C10B 1.383(8) .
C9B H9B 0.9500 .
C10B C11B 1.364(9) .
C10B H10B 0.9500 .
C11B C12B 1.382(9) .
C11B H11B 0.9500 .
C12B C13B 1.390(9) .
C12B H12B 0.9500 .
C13B H13B 0.9500 .
C14B C15B 1.395(8) .
C14B H14B 0.9500 .
C15B C16B 1.372(8) .
C15B H15B 0.9500 .
C16B C17B 1.384(8) .
C16B H16B 0.9500 .
C17B C18B 1.383(8) .
C17B H17B 0.9500 .
C18B H18B 0.9500 .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
N1N C2N 1.493(7) .
N1N C1N 1.495(7) .
N1N C3N 1.518(7) .
N1N H1N 0.94(5) .
C1N C4N 1.501(7) .
C1N H1N1 0.9900 .
C1N H1N2 0.9900 .
C2N C5N 1.515(8) .
C2N H2N1 0.9900 .
C2N H2N2 0.9900 .
C3N C6N 1.508(8) .
C3N H3N1 0.9900 .
C3N H3N2 0.9900 .
C4N H4N1 0.9800 .
C4N H4N2 0.9800 .
C4N H4N3 0.9800 .
C5N H5N1 0.9800 .
C5N H5N2 0.9800 .
C5N H5N3 0.9800 .
C6N H6N1 0.9800 .
C6N H6N2 0.9800 .
C6N H6N3 0.9800 .
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
C8A C1A C2A C3A -3.2(8)
C19A C1A C2A C3A 173.9(5)
C8A C1A C2A S1A 178.8(5)
C19A C1A C2A S1A -4.0(8)
Ni1A S1A C2A C3A -3.8(5)
Ni1A S1A C2A C1A 174.2(4)
C1A C2A C3A C6A 3.9(9)
S1A C2A C3A C6A -178.1(5)
C1A C2A C3A S2A -173.5(4)
S1A C2A C3A S2A 4.5(7)
Ni1A S2A C3A C2A -2.8(5)
Ni1A S2A C3A C6A 179.8(5)
O1A P1A C4A C13A -57.8(5)
C19A P1A C4A C13A 177.4(4)
C5A P1A C4A C13A 63.7(5)
O1A P1A C4A C9A 119.5(5)
C19A P1A C4A C9A -5.3(5)
C5A P1A C4A C9A -119.0(5)
O1A P1A C5A C18A 175.6(4)
C4A P1A C5A C18A 54.3(5)
C19A P1A C5A C18A -58.1(5)
O1A P1A C5A C14A -2.9(5)
C4A P1A C5A C14A -124.3(4)
C19A P1A C5A C14A 123.3(4)
C2A C3A C6A C7A -1.5(9)
S2A C3A C6A C7A 175.9(5)
C3A C6A C7A C8A -1.5(10)
C2A C1A C8A C7A 0.2(9)
C19A C1A C8A C7A -177.0(5)
C6A C7A C8A C1A 2.2(10)
C13A C4A C9A C10A 0.0(8)
P1A C4A C9A C10A -177.3(4)
C4A C9A C10A C11A 0.1(9)
C9A C10A C11A C12A -0.4(9)
C10A C11A C12A C13A 0.5(9)
C11A C12A C13A C4A -0.3(8)
C9A C4A C13A C12A 0.1(8)
P1A C4A C13A C12A 177.6(4)
C18A C5A C14A C15A -0.4(8)
P1A C5A C14A C15A 178.2(4)
C5A C14A C15A C16A 0.8(9)
C14A C15A C16A C17A -1.2(9)
C15A C16A C17A C18A 1.2(10)
C16A C17A C18A C5A -0.8(9)
C14A C5A C18A C17A 0.3(8)
P1A C5A C18A C17A -178.2(4)
C8A C1A C19A P1A -72.5(6)
C2A C1A C19A P1A 110.4(5)
O1A P1A C19A C1A 57.8(4)
C4A P1A C19A C1A -178.6(4)
C5A P1A C19A C1A -67.4(4)
C8B C1B C2B C3B 1.2(8)
C19B C1B C2B C3B -179.6(5)
C8B C1B C2B S1B 178.3(4)
C19B C1B C2B S1B -2.5(7)
Ni1B S1B C2B C3B 0.5(5)
Ni1B S1B C2B C1B -176.7(4)
C1B C2B C3B C6B -2.2(8)
S1B C2B C3B C6B -179.5(4)
C1B C2B C3B S2B 177.0(4)
S1B C2B C3B S2B -0.3(6)
Ni1B S2B C3B C6B 179.1(4)
Ni1B S2B C3B C2B -0.1(5)
O1B P1B C4B C13B -40.4(5)
C5B P1B C4B C13B 80.7(5)
C19B P1B C4B C13B -166.5(5)
O1B P1B C4B C9B 140.5(5)
C5B P1B C4B C9B -98.4(5)
C19B P1B C4B C9B 14.4(6)
O1B P1B C5B C14B 1.5(5)
C19B P1B C5B C14B 126.2(5)
C4B P1B C5B C14B -119.9(5)
O1B P1B C5B C18B -178.7(4)
C19B P1B C5B C18B -54.1(5)
C4B P1B C5B C18B 59.9(5)
C2B C3B C6B C7B 1.8(9)
S2B C3B C6B C7B -177.4(4)
C3B C6B C7B C8B -0.3(9)
C2B C1B C8B C7B 0.3(8)
C19B C1B C8B C7B -178.9(5)
C6B C7B C8B C1B -0.8(9)
C13B C4B C9B C10B -0.4(9)
P1B C4B C9B C10B 178.7(4)
C4B C9B C10B C11B 0.6(9)
C9B C10B C11B C12B -0.6(9)
C10B C11B C12B C13B 0.5(10)
C9B C4B C13B C12B 0.3(9)
P1B C4B C13B C12B -178.8(5)
C11B C12B C13B C4B -0.4(10)
C18B C5B C14B C15B 0.5(8)
P1B C5B C14B C15B -179.7(4)
C5B C14B C15B C16B -0.7(8)
C14B C15B C16B C17B 1.5(9)
C15B C16B C17B C18B -2.0(8)
C16B C17B C18B C5B 1.8(8)
C14B C5B C18B C17B -1.1(8)
P1B C5B C18B C17B 179.2(4)
C8B C1B C19B P1B 78.3(6)
C2B C1B C19B P1B -100.9(5)
O1B P1B C19B C1B 43.1(5)
C5B P1B C19B C1B -79.6(4)
C4B P1B C19B C1B 167.6(4)
C2N N1N C1N C4N 49.4(7)
C3N N1N C1N C4N -75.6(6)
C1N N1N C2N C5N 59.7(6)
C3N N1N C2N C5N -174.0(5)
C2N N1N C3N C6N 157.8(5)
C1N N1N C3N C6N -74.9(6)
