#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:16:04 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/57/7715756.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_7715756
loop_
_publ_author_name
'Gao, Yan'
'Xu, Lei'
'Feng, Zi-Heng'
'Qian, Yin'
'Tian, Zheng-Fang'
'Ren, Xiao-Ming'
_publ_section_title
;
 Polymorph transformation in a mixed-stacking nickel-dithiolene complex
 with the derivative of 4,4'-bipyridinium.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8202
_journal_page_last               8213
_journal_paper_doi               10.1039/d4dt00324a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C4 N2 Ni0.5 S2), 2(C9 H13 N)'
_chemical_formula_sum            'C26 H26 N6 Ni S4'
_chemical_formula_weight         609.48
_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   geom
_audit_creation_date             2024-04-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-15 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.597(3)
_cell_angle_beta                 94.082(3)
_cell_angle_gamma                93.219(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1650(7)
_cell_length_b                   9.2160(8)
_cell_length_c                   21.1039(18)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      2.348
_cell_volume                     1382.9(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15728
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         2.221
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7647.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0447
_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)+(0.0450P)²+0.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4277
_reflns_number_total             5634
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00324a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715756--7715757.cif.'
_cod_database_code               7715756
_shelx_shelxl_version_number     2018/3
_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_max   0.904
_shelx_estimated_absorpt_t_min   0.683
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C18(H18), C19(H19), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.000000 0.000000 0.500000 0.01928(15) Uani 1 2 d S . P . .
Ni2 Ni 0.000000 0.000000 1.000000 0.02091(15) Uani 1 2 d S . P . .
S1 S 0.74708(11) 0.12021(8) 0.49455(3) 0.02193(18) Uani 1 1 d . . . . .
S2 S 1.07755(11) 0.06004(8) 0.40729(3) 0.02263(18) Uani 1 1 d . . . . .
S3 S -0.10967(11) 0.04130(9) 0.90488(3) 0.02443(19) Uani 1 1 d . . . . .
S4 S 0.24412(11) 0.14864(9) 0.99665(3) 0.02487(19) Uani 1 1 d . . . . .
N1 N 0.5105(4) 0.3820(3) 0.39582(11) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.9324(4) 0.3082(3) 0.28303(11) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.0314(4) 0.2274(3) 0.76448(12) 0.0353(7) Uani 1 1 d . . . . .
N4 N 0.4600(4) 0.4049(3) 0.89243(12) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.1918(4) 0.7375(3) 0.89622(11) 0.0222(6) Uani 1 1 d . . . . .
N6 N 0.2421(4) 0.2736(3) 0.59907(11) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.6232(5) 0.3023(3) 0.40754(13) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.7638(4) 0.2048(3) 0.42432(13) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.9075(5) 0.1787(3) 0.38669(13) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.9214(4) 0.2495(3) 0.32886(13) 0.0222(7) Uani 1 1 d . . . . .
C5 C 0.0431(4) 0.2018(3) 0.81696(14) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.0590(5) 0.1635(3) 0.88149(13) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.2106(5) 0.2145(3) 0.92198(13) 0.0233(7) Uani 1 1 d . . . . .
C8 C 0.3477(5) 0.3190(4) 0.90425(13) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.2711(5) 0.7337(4) 0.95577(14) 0.0269(7) Uani 1 1 d . . . . .
H9 H 0.378054 0.796754 0.969824 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1990(5) 0.6397(4) 0.99644(13) 0.0266(7) Uani 1 1 d . . . . .
H10 H 0.257985 0.637302 1.038077 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0422(4) 0.5487(3) 0.97769(13) 0.0211(6) Uani 1 1 d . . . . .
C12 C -0.0360(5) 0.5538(4) 0.91512(14) 0.0286(7) Uani 1 1 d . . . . .
H12 H -0.143884 0.492652 0.900078 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0431(5) 0.6468(3) 0.87575(14) 0.0264(7) Uani 1 1 d . . . . .
H13 H -0.008467 0.647042 0.833022 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2671(5) 0.8461(3) 0.85514(14) 0.0249(7) Uani 1 1 d . . . . .
H14A H 0.303167 0.938325 0.881639 0.030 Uiso 1 1 calc R U . . .
H14B H 0.166893 0.866259 0.822850 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4352(5) 0.7977(3) 0.82136(13) 0.0239(7) Uani 1 1 d . . . . .
H15A H 0.401034 0.705767 0.794435 0.029 Uiso 1 1 calc R U . . .
H15B H 0.537869 0.779468 0.853116 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5009(5) 0.9166(4) 0.77978(14) 0.0270(7) Uani 1 1 d . . . . .
H16A H 0.397085 0.934276 0.748385 0.032 Uiso 1 1 calc R U . . .
H16B H 0.532554 1.008396 0.807056 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6704(5) 0.8761(4) 0.74460(14) 0.0308(8) Uani 1 1 d . . . . .
H17A H 0.707010 0.955248 0.718769 0.046 Uiso 1 1 calc R U . . .
H17B H 0.774559 0.860552 0.775488 0.046 Uiso 1 1 calc R U . . .
H17C H 0.639080 0.786428 0.716813 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2985(5) 0.2929(3) 0.54085(13) 0.0244(7) Uani 1 1 d . . . . .
H18 H 0.403646 0.244731 0.526698 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2059(4) 0.3815(3) 0.50146(13) 0.0229(7) Uani 1 1 d . . . . .
H19 H 0.248513 0.394888 0.460589 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0510(4) 0.4516(3) 0.52091(13) 0.0203(6) Uani 1 1 d . . . . .
C21 C -0.0072(4) 0.4261(3) 0.58112(13) 0.0212(6) Uani 1 1 d . . . . .
H21 H -0.114913 0.470036 0.595654 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0904(4) 0.3381(3) 0.61944(13) 0.0231(7) Uani 1 1 d . . . . .
H22 H 0.050659 0.322626 0.660498 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3510(5) 0.1801(3) 0.64089(14) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.386388 0.092786 0.615121 0.032 Uiso 1 1 calc R U . . .
H23B H 0.271810 0.146954 0.674155 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5276(5) 0.2637(3) 0.67249(14) 0.0268(7) Uani 1 1 d . . . . .
H24A H 0.608764 0.194012 0.692517 0.032 Uiso 1 1 calc R U . . .
H24B H 0.597354 0.307518 0.639159 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4899(4) 0.3840(3) 0.72289(13) 0.0248(7) Uani 1 1 d . . . . .
H25A H 0.409831 0.454819 0.703167 0.030 Uiso 1 1 calc R U . . .
H25B H 0.421028 0.341043 0.756618 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6703(5) 0.4629(4) 0.75256(16) 0.0340(8) Uani 1 1 d . . . . .
H26A H 0.640956 0.539317 0.784684 0.051 Uiso 1 1 calc R U . . .
H26B H 0.748806 0.393308 0.772793 0.051 Uiso 1 1 calc R U . . .
H26C H 0.737617 0.507006 0.719378 0.051 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'
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'
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
S1 Ni1 S1 180.0 . 2_756 ?
S2 Ni1 S1 92.62(3) . . ?
S2 Ni1 S1 92.62(3) 2_756 2_756 ?
S2 Ni1 S1 87.38(3) 2_756 . ?
S2 Ni1 S1 87.38(3) . 2_756 ?
S2 Ni1 S2 180.00(4) . 2_756 ?
S3 Ni2 S3 180.0 . 2_557 ?
S4 Ni2 S3 87.33(3) 2_557 . ?
S4 Ni2 S3 92.67(3) 2_557 2_557 ?
S4 Ni2 S3 92.67(3) . . ?
S4 Ni2 S3 87.33(3) . 2_557 ?
S4 Ni2 S4 180.0 . 2_557 ?
C2 S1 Ni1 102.79(11) . . ?
C3 S2 Ni1 102.53(10) . . ?
C6 S3 Ni2 102.83(10) . . ?
C7 S4 Ni2 103.07(11) . . ?
C9 N5 C14 119.0(3) . . ?
C13 N5 C9 119.9(3) . . ?
C13 N5 C14 121.1(2) . . ?
C18 N6 C22 120.5(3) . . ?
C18 N6 C23 118.8(3) . . ?
C22 N6 C23 120.7(2) . . ?
N1 C1 C2 178.1(3) . . ?
C1 C2 S1 118.0(2) . . ?
C3 C2 S1 120.6(2) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 S2 121.2(2) . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 S2 118.4(2) . . ?
N2 C4 C3 179.0(3) . . ?
N3 C5 C6 177.6(4) . . ?
C5 C6 S3 118.1(2) . . ?
C7 C6 S3 121.1(2) . . ?
C7 C6 C5 120.6(3) . . ?
C6 C7 S4 120.2(2) . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 S4 117.9(2) . . ?
N4 C8 C7 177.3(3) . . ?
N5 C9 H9 119.7 . . ?
N5 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C11 121.4(3) . 2_567 ?
C10 C11 C12 117.1(3) . . ?
C12 C11 C11 121.5(4) . 2_567 ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 121.4(3) . . ?
N5 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N5 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N5 C14 C15 113.5(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.4(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18 119.6 . . ?
N6 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C20 121.4(3) . 2_566 ?
C19 C20 C21 117.3(3) . . ?
C21 C20 C20 121.3(4) . 2_566 ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
N6 C22 C21 120.4(3) . . ?
N6 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N6 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
N6 C23 C24 111.0(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.0(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.6(3) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 S1 2.1773(8) 2_756 ?
Ni1 S1 2.1773(8) . ?
Ni1 S2 2.1764(7) 2_756 ?
Ni1 S2 2.1763(7) . ?
Ni2 S3 2.1734(7) . ?
Ni2 S3 2.1735(7) 2_557 ?
Ni2 S4 2.1691(8) . ?
Ni2 S4 2.1691(8) 2_557 ?
S1 C2 1.737(3) . ?
S2 C3 1.738(3) . ?
S3 C6 1.730(3) . ?
S4 C7 1.739(3) . ?
N1 C1 1.149(4) . ?
N2 C4 1.151(4) . ?
N3 C5 1.149(4) . ?
N4 C8 1.151(4) . ?
N5 C9 1.345(4) . ?
N5 C13 1.341(4) . ?
N5 C14 1.480(4) . ?
N6 C18 1.343(4) . ?
N6 C22 1.348(4) . ?
N6 C23 1.493(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.365(4) . ?
C3 C4 1.436(4) . ?
C5 C6 1.432(4) . ?
C6 C7 1.370(4) . ?
C7 C8 1.427(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 C11 1.488(6) 2_567 ?
C11 C12 1.403(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 C20 1.489(6) 2_566 ?
C20 C21 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C2 C1 -176.2(2) . . . . ?
Ni1 S1 C2 C3 3.7(3) . . . . ?
Ni1 S2 C3 C2 -4.0(3) . . . . ?
Ni1 S2 C3 C4 175.9(2) . . . . ?
Ni2 S3 C6 C5 172.6(2) . . . . ?
Ni2 S3 C6 C7 -2.9(3) . . . . ?
Ni2 S4 C7 C6 -2.6(3) . . . . ?
Ni2 S4 C7 C8 179.1(2) . . . . ?
S1 C2 C3 S2 0.3(4) . . . . ?
S1 C2 C3 C4 -179.6(2) . . . . ?
S3 C6 C7 S4 3.9(4) . . . . ?
S3 C6 C7 C8 -177.9(2) . . . . ?
N5 C9 C10 C11 -1.1(5) . . . . ?
N5 C14 C15 C16 179.5(2) . . . . ?
N6 C18 C19 C20 -0.7(5) . . . . ?
N6 C23 C24 C25 69.9(3) . . . . ?
C1 C2 C3 S2 -179.9(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C5 C6 C7 S4 -171.5(2) . . . . ?
C5 C6 C7 C8 6.7(5) . . . . ?
C9 N5 C13 C12 2.9(5) . . . . ?
C9 N5 C14 C15 83.7(3) . . . . ?
C9 C10 C11 C11 -177.2(3) . . . 2_567 ?
C9 C10 C11 C12 1.8(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C11 C12 C13 178.7(3) 2_567 . . . ?
C11 C12 C13 N5 -2.1(5) . . . . ?
C13 N5 C9 C10 -1.3(5) . . . . ?
C13 N5 C14 C15 -98.4(3) . . . . ?
C14 N5 C9 C10 176.6(3) . . . . ?
C14 N5 C13 C12 -175.0(3) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C18 N6 C22 C21 -0.8(4) . . . . ?
C18 N6 C23 C24 79.3(3) . . . . ?
C18 C19 C20 C20 179.9(3) . . . 2_566 ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C20 C20 C21 C22 -179.1(3) 2_566 . . . ?
C20 C21 C22 N6 -0.9(5) . . . . ?
C22 N6 C18 C19 1.6(5) . . . . ?
C22 N6 C23 C24 -100.3(3) . . . . ?
C23 N6 C18 C19 -178.0(3) . . . . ?
C23 N6 C22 C21 178.8(3) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
