#------------------------------------------------------------------------------
#$Date: 2022-02-18 05:22:34 +0200 (Fri, 18 Feb 2022) $
#$Revision: 273019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/63/1566374.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1566374
loop_
_publ_author_name
'Koehne, Sydney'
'Mirmelli, Bailey'
'Mague, Joel T.'
'Donahue, James P.'
_publ_section_title
;
 Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1--)]nickel(II)
;
_journal_coeditor_code           GG4008
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220148
_journal_paper_doi               10.1107/S2414314622001481
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C14 H8 Cl2 S2)2]'
_chemical_formula_moiety         'C28 H16 Cl4 Ni S4'
_chemical_formula_sum            'C28 H16 Cl4 Ni S4'
_chemical_formula_weight         681.16
_chemical_name_common
;
Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1-)]nickel(II)
;
_chemical_name_systematic
;
Bis[1,2-bis(4-chlorophenyl)-2-sulfanylideneethane-1-thiolato]nickel(II)
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.486(2)
_cell_angle_beta                 94.791(2)
_cell_angle_gamma                111.423(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5487(4)
_cell_length_b                   11.4141(4)
_cell_length_c                   15.0254(6)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.5347
_cell_measurement_theta_min      2.3476
_cell_volume                     1419.16(10)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89629
_diffrn_reflns_theta_full        29.650
_diffrn_reflns_theta_max         29.660
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+1.0724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                5941
_reflns_number_total             8009
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gg4008sup1.cif
_cod_data_source_block           I
_cod_database_code               1566374
_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   0.707
_shelx_estimated_absorpt_t_max   0.881
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.35173(3) 0.63386(3) 0.56629(2) 0.03136(9) Uani d 1 . .
Cl Cl1 1.01198(10) 0.89129(9) 1.11457(5) 0.0646(2) Uani d 1 . .
Cl Cl2 0.44766(10) 0.05522(7) 0.82193(5) 0.05315(18) Uani d 1 . .
Cl Cl3 -0.27660(10) 0.36001(13) 0.00470(6) 0.0866(3) Uani d 1 . .
Cl Cl4 0.00224(9) 1.14473(7) 0.34765(5) 0.05241(18) Uani d 1 . .
S S1 0.51018(7) 0.75530(5) 0.69986(4) 0.03387(13) Uani d 1 . .
S S2 0.35562(7) 0.45659(5) 0.58196(4) 0.03250(13) Uani d 1 . .
S S3 0.19444(7) 0.50969(5) 0.43335(4) 0.03449(13) Uani d 1 . .
S S4 0.32801(6) 0.80720(5) 0.55486(4) 0.03159(12) Uani d 1 . .
C C1 0.6573(3) 0.7049(2) 0.83698(16) 0.0316(4) Uani d 1 . .
C C2 0.6637(3) 0.8171(2) 0.91031(18) 0.0402(5) Uani d 1 . .
H H2 0.591392 0.854176 0.902039 0.048 Uiso calc 1 . .
C C3 0.7730(3) 0.8754(3) 0.99479(19) 0.0458(6) Uani d 1 . .
H H3 0.776586 0.952416 1.043937 0.055 Uiso calc 1 . .
C C4 0.8768(3) 0.8206(3) 1.00694(18) 0.0423(6) Uani d 1 . .
C C5 0.8749(3) 0.7106(3) 0.9358(2) 0.0460(6) Uani d 1 . .
H H5 0.947798 0.674405 0.944845 0.055 Uiso calc 1 . .
C C6 0.7664(3) 0.6533(3) 0.85115(18) 0.0392(5) Uani d 1 . .
H H6 0.765655 0.577825 0.801809 0.047 Uiso calc 1 . .
C C7 0.5440(3) 0.6456(2) 0.74536(16) 0.0307(4) Uani d 1 . .
C C8 0.4672(3) 0.5076(2) 0.69248(16) 0.0314(4) Uani d 1 . .
C C9 0.4672(2) 0.3986(2) 0.72654(16) 0.0296(4) Uani d 1 . .
C C10 0.4301(3) 0.3963(2) 0.81393(16) 0.0334(5) Uani d 1 . .
H H10 0.410317 0.468058 0.853727 0.040 Uiso calc 1 . .
C C11 0.4218(3) 0.2903(2) 0.84348(17) 0.0353(5) Uani d 1 . .
H H11 0.394413 0.288101 0.902488 0.042 Uiso calc 1 . .
C C12 0.4541(3) 0.1880(2) 0.78565(17) 0.0343(5) Uani d 1 . .
C C13 0.4911(3) 0.1876(2) 0.69874(17) 0.0349(5) Uani d 1 . .
H H13 0.512544 0.116288 0.659864 0.042 Uiso calc 1 . .
C C14 0.4966(3) 0.2923(2) 0.66892(17) 0.0325(5) Uani d 1 . .
H H14 0.520569 0.292032 0.608783 0.039 Uiso calc 1 . .
C C15 0.0353(3) 0.5525(2) 0.29789(17) 0.0330(5) Uani d 1 . .
C C16 -0.0885(3) 0.4265(3) 0.27169(19) 0.0409(5) Uani d 1 . .
H H16 -0.106881 0.381348 0.316152 0.049 Uiso calc 1 . .
C C17 -0.1839(3) 0.3672(3) 0.1819(2) 0.0527(7) Uani d 1 . .
H H17 -0.268122 0.281852 0.164421 0.063 Uiso calc 1 . .
C C18 -0.1553(3) 0.4339(3) 0.11759(19) 0.0512(7) Uani d 1 . .
C C19 -0.0334(3) 0.5563(3) 0.14068(19) 0.0475(6) Uani d 1 . .
H H19 -0.015078 0.600008 0.095417 0.057 Uiso calc 1 . .
C C20 0.0625(3) 0.6152(3) 0.23024(18) 0.0395(5) Uani d 1 . .
H H20 0.147957 0.699344 0.246213 0.047 Uiso calc 1 . .
C C21 0.1388(2) 0.6145(2) 0.39363(16) 0.0308(4) Uani d 1 . .
C C22 0.1954(2) 0.7506(2) 0.45073(16) 0.0304(4) Uani d 1 . .
C C23 0.1474(2) 0.8490(2) 0.42788(15) 0.0295(4) Uani d 1 . .
C C24 -0.0076(3) 0.8158(2) 0.39296(17) 0.0343(5) Uani d 1 . .
H H24 -0.082964 0.729787 0.385917 0.041 Uiso calc 1 . .
C C25 -0.0535(3) 0.9061(2) 0.36839(17) 0.0353(5) Uani d 1 . .
H H25 -0.159136 0.882127 0.344000 0.042 Uiso calc 1 . .
C C26 0.0569(3) 1.0315(2) 0.37998(17) 0.0349(5) Uani d 1 . .
C C27 0.2113(3) 1.0700(2) 0.41777(18) 0.0349(5) Uani d 1 . .
H H27 0.285423 1.157701 0.427417 0.042 Uiso calc 1 . .
C C28 0.2555(3) 0.9781(2) 0.44116(17) 0.0319(4) Uani d 1 . .
H H28 0.360993 1.003321 0.466667 0.038 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 Ni1 S3 . . 87.80(2) ?
S2 Ni1 S4 . . 174.64(3) ?
S3 Ni1 S4 . . 91.24(2) ?
S2 Ni1 S1 . . 91.15(2) ?
S3 Ni1 S1 . . 178.94(2) ?
S4 Ni1 S1 . . 89.82(2) ?
C7 S1 Ni1 . . 105.72(8) ?
C8 S2 Ni1 . . 105.67(8) ?
C21 S3 Ni1 . . 105.66(8) ?
C22 S4 Ni1 . . 105.76(8) ?
C2 C1 C6 . . 117.9(2) ?
C2 C1 C7 . . 121.3(2) ?
C6 C1 C7 . . 120.7(2) ?
C3 C2 C1 . . 121.3(2) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C4 C3 C2 . . 119.2(2) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C5 C4 C3 . . 121.1(2) ?
C5 C4 Cl1 . . 119.5(2) ?
C3 C4 Cl1 . . 119.4(2) ?
C4 C5 C6 . . 119.6(2) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 C1 . . 120.9(2) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
C8 C7 C1 . . 124.84(19) ?
C8 C7 S1 . . 118.29(17) ?
C1 C7 S1 . . 116.84(16) ?
C7 C8 C9 . . 125.3(2) ?
C7 C8 S2 . . 118.86(16) ?
C9 C8 S2 . . 115.76(17) ?
C10 C9 C14 . . 118.9(2) ?
C10 C9 C8 . . 120.74(19) ?
C14 C9 C8 . . 120.3(2) ?
C11 C10 C9 . . 120.8(2) ?
C11 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
C12 C11 C10 . . 118.9(2) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C13 C12 C11 . . 121.6(2) ?
C13 C12 Cl2 . . 118.56(18) ?
C11 C12 Cl2 . . 119.87(18) ?
C12 C13 C14 . . 119.3(2) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C9 . . 120.6(2) ?
C13 C14 H14 . . 119.7 ?
C9 C14 H14 . . 119.7 ?
C20 C15 C16 . . 118.6(2) ?
C20 C15 C21 . . 121.0(2) ?
C16 C15 C21 . . 120.4(2) ?
C17 C16 C15 . . 120.6(3) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 119.1(3) ?
C16 C17 H17 . . 120.5 ?
C18 C17 H17 . . 120.5 ?
C19 C18 C17 . . 121.6(3) ?
C19 C18 Cl3 . . 119.3(2) ?
C17 C18 Cl3 . . 119.1(2) ?
C18 C19 C20 . . 119.3(3) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C19 C20 C15 . . 120.8(3) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
C22 C21 C15 . . 124.79(19) ?
C22 C21 S3 . . 119.14(17) ?
C15 C21 S3 . . 116.05(16) ?
C21 C22 C23 . . 124.3(2) ?
C21 C22 S4 . . 118.07(16) ?
C23 C22 S4 . . 117.60(17) ?
C24 C23 C28 . . 118.3(2) ?
C24 C23 C22 . . 120.7(2) ?
C28 C23 C22 . . 120.95(19) ?
C25 C24 C23 . . 121.3(2) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C26 C25 C24 . . 118.9(2) ?
C26 C25 H25 . . 120.6 ?
C24 C25 H25 . . 120.6 ?
C25 C26 C27 . . 121.5(2) ?
C25 C26 Cl4 . . 119.58(18) ?
C27 C26 Cl4 . . 118.88(18) ?
C28 C27 C26 . . 118.8(2) ?
C28 C27 H27 . . 120.6 ?
C26 C27 H27 . . 120.6 ?
C27 C28 C23 . . 121.1(2) ?
C27 C28 H28 . . 119.4 ?
C23 C28 H28 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 S2 . 2.1192(6) ?
Ni1 S3 . 2.1207(7) ?
Ni1 S4 . 2.1261(6) ?
Ni1 S1 . 2.1277(7) ?
Cl1 C4 . 1.743(3) ?
Cl2 C12 . 1.741(2) ?
Cl3 C18 . 1.740(3) ?
Cl4 C26 . 1.733(2) ?
S1 C7 . 1.706(2) ?
S2 C8 . 1.704(2) ?
S3 C21 . 1.706(2) ?
S4 C22 . 1.713(2) ?
C1 C2 . 1.393(3) ?
C1 C6 . 1.402(3) ?
C1 C7 . 1.477(3) ?
C2 C3 . 1.381(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.378(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.376(4) ?
C5 C6 . 1.379(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.399(3) ?
C8 C9 . 1.480(3) ?
C9 C10 . 1.394(3) ?
C9 C14 . 1.400(3) ?
C10 C11 . 1.387(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.383(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.380(3) ?
C13 C14 . 1.382(3) ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C20 . 1.400(3) ?
C15 C16 . 1.400(3) ?
C15 C21 . 1.479(3) ?
C16 C17 . 1.380(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.387(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.371(4) ?
C19 C20 . 1.379(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.397(3) ?
C22 C23 . 1.473(3) ?
C23 C24 . 1.397(3) ?
C23 C28 . 1.398(3) ?
C24 C25 . 1.386(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.388(3) ?
C27 C28 . 1.386(3) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.5(4) ?
C7 C1 C2 C3 . . . . -177.8(2) ?
C1 C2 C3 C4 . . . . -0.6(4) ?
C2 C3 C4 C5 . . . . 1.2(4) ?
C2 C3 C4 Cl1 . . . . -178.4(2) ?
C3 C4 C5 C6 . . . . -0.6(4) ?
Cl1 C4 C5 C6 . . . . 179.0(2) ?
C4 C5 C6 C1 . . . . -0.5(4) ?
C2 C1 C6 C5 . . . . 1.1(4) ?
C7 C1 C6 C5 . . . . 178.4(2) ?
C2 C1 C7 C8 . . . . -142.3(2) ?
C6 C1 C7 C8 . . . . 40.5(3) ?
C2 C1 C7 S1 . . . . 39.8(3) ?
C6 C1 C7 S1 . . . . -137.4(2) ?
Ni1 S1 C7 C8 . . . . -0.78(19) ?
Ni1 S1 C7 C1 . . . . 177.20(14) ?
C1 C7 C8 C9 . . . . 10.5(3) ?
S1 C7 C8 C9 . . . . -171.64(17) ?
C1 C7 C8 S2 . . . . -172.99(17) ?
S1 C7 C8 S2 . . . . 4.8(3) ?
Ni1 S2 C8 C7 . . . . -6.26(19) ?
Ni1 S2 C8 C9 . . . . 170.53(14) ?
C7 C8 C9 C10 . . . . 51.3(3) ?
S2 C8 C9 C10 . . . . -125.3(2) ?
C7 C8 C9 C14 . . . . -132.1(2) ?
S2 C8 C9 C14 . . . . 51.3(3) ?
C14 C9 C10 C11 . . . . -0.2(3) ?
C8 C9 C10 C11 . . . . 176.4(2) ?
C9 C10 C11 C12 . . . . 1.3(4) ?
C10 C11 C12 C13 . . . . -1.3(4) ?
C10 C11 C12 Cl2 . . . . 178.92(18) ?
C11 C12 C13 C14 . . . . 0.2(4) ?
Cl2 C12 C13 C14 . . . . 179.98(18) ?
C12 C13 C14 C9 . . . . 0.9(3) ?
C10 C9 C14 C13 . . . . -0.9(3) ?
C8 C9 C14 C13 . . . . -177.6(2) ?
C20 C15 C16 C17 . . . . -1.7(4) ?
C21 C15 C16 C17 . . . . -179.0(2) ?
C15 C16 C17 C18 . . . . 0.3(4) ?
C16 C17 C18 C19 . . . . 0.9(4) ?
C16 C17 C18 Cl3 . . . . -179.4(2) ?
C17 C18 C19 C20 . . . . -0.6(4) ?
Cl3 C18 C19 C20 . . . . 179.73(19) ?
C18 C19 C20 C15 . . . . -0.9(4) ?
C16 C15 C20 C19 . . . . 2.0(3) ?
C21 C15 C20 C19 . . . . 179.3(2) ?
C20 C15 C21 C22 . . . . 44.4(3) ?
C16 C15 C21 C22 . . . . -138.4(2) ?
C20 C15 C21 S3 . . . . -133.8(2) ?
C16 C15 C21 S3 . . . . 43.5(3) ?
Ni1 S3 C21 C22 . . . . -2.11(19) ?
Ni1 S3 C21 C15 . . . . 176.18(15) ?
C15 C21 C22 C23 . . . . 6.6(3) ?
S3 C21 C22 C23 . . . . -175.30(17) ?
C15 C21 C22 S4 . . . . -174.10(17) ?
S3 C21 C22 S4 . . . . 4.0(3) ?
Ni1 S4 C22 C21 . . . . -3.77(19) ?
Ni1 S4 C22 C23 . . . . 175.60(14) ?
C21 C22 C23 C24 . . . . 42.9(3) ?
S4 C22 C23 C24 . . . . -136.43(19) ?
C21 C22 C23 C28 . . . . -137.6(2) ?
S4 C22 C23 C28 . . . . 43.1(3) ?
C28 C23 C24 C25 . . . . 2.5(3) ?
C22 C23 C24 C25 . . . . -178.0(2) ?
C23 C24 C25 C26 . . . . -0.7(4) ?
C24 C25 C26 C27 . . . . -1.7(4) ?
C24 C25 C26 Cl4 . . . . 178.84(18) ?
C25 C26 C27 C28 . . . . 2.2(4) ?
Cl4 C26 C27 C28 . . . . -178.26(18) ?
C26 C27 C28 C23 . . . . -0.4(3) ?
C24 C23 C28 C27 . . . . -1.9(3) ?
C22 C23 C28 C27 . . . . 178.5(2) ?

_cod_database_fobs_code 1566374
