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#$Date: 2022-11-22 12:07:24 +0200 (Tue, 22 Nov 2022) $
#$Revision: 279459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106196.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_8106196
loop_
_publ_author_name
'Yeo, Chien Ing'
'Tiekink, Edward R.T.'
_publ_section_title
;
 Crystal structure of the bis((E)-O-ethyl-N-phenylthiocarbamate) --
 4,4′-bipyridine co-crystal (2/1), C28H30N4O2S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              499
_journal_page_last               501
_journal_paper_doi               10.1515/ncrs-2017-0398
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         '2(C9 H11 N O S), C10 H8 N2'
_chemical_formula_sum            'C28 H30 N4 O2 S2'
_chemical_formula_weight         518.68
_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                102.850(8)
_cell_angle_beta                 105.028(6)
_cell_angle_gamma                94.135(6)
_cell_formula_units_Z            2
_cell_length_a                   10.1450(6)
_cell_length_b                   11.6401(11)
_cell_length_c                   11.8506(10)
_cell_measurement_reflns_used    4110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7847
_cell_measurement_theta_min      3.9295
_cell_volume                     1305.14(19)
_computing_cell_refinement       'CrysAlis PRO [1]'
_computing_data_collection       'CrysAlis PRO [1]'
_computing_data_reduction        'CrysAlis PRO [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2014/7 [3]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent Technologies SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9335
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        74.994
_diffrn_reflns_theta_max         74.994
_diffrn_reflns_theta_min         3.933
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0468
_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)+(0.0819P)²+0.3694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4417
_reflns_number_total             5266
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0398_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106196
_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   0.551
_shelx_estimated_absorpt_t_max   0.884
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
S1 S 0.94213(5) 0.68914(5) 0.53059(5) 0.03266(15) Uani 1 1 d . . . . .
O1 O 0.97418(13) 0.83644(13) 0.39386(13) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.76995(16) 0.82306(15) 0.43292(15) 0.0270(3) Uani 1 1 d . . . . .
H1N H 0.713(2) 0.786(2) 0.466(2) 0.036(6) Uiso 1 1 d . . . . .
C1 C 0.89528(18) 0.78667(17) 0.44937(17) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.71301(18) 0.90831(17) 0.37352(17) 0.0259(4) Uani 1 1 d . . . . .
C3 C 0.58004(19) 0.92729(19) 0.37951(19) 0.0314(4) Uani 1 1 d . . . . .
H3 H 0.5341 0.8821 0.4191 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5149(2) 1.01165(19) 0.32808(19) 0.0338(4) Uani 1 1 d . . . . .
H4 H 0.4249 1.0239 0.3332 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5794(2) 1.07823(18) 0.26933(18) 0.0317(4) Uani 1 1 d . . . . .
H5 H 0.5339 1.1353 0.2335 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7110(2) 1.0604(2) 0.2636(2) 0.0367(5) Uani 1 1 d . . . . .
H6 H 0.7562 1.1060 0.2239 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7786(2) 0.97633(19) 0.31555(19) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.8693 0.9655 0.3113 0.040 Uiso 1 1 calc R U . . .
C8 C 1.10899(19) 0.80057(19) 0.39825(19) 0.0314(4) Uani 1 1 d . . . . .
H8A H 1.1004 0.7156 0.3560 0.038 Uiso 1 1 calc R U . . .
H8B H 1.1652 0.8125 0.4829 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1737(2) 0.8785(2) 0.3359(2) 0.0366(5) Uani 1 1 d . . . . .
H9A H 1.2633 0.8548 0.3312 0.055 Uiso 1 1 calc R U . . .
H9B H 1.1865 0.9617 0.3817 0.055 Uiso 1 1 calc R U . . .
H9C H 1.1134 0.8697 0.2543 0.055 Uiso 1 1 calc R U . . .
S2 S -0.21153(4) 0.43312(4) 0.83774(4) 0.02892(14) Uani 1 1 d . . . . .
O2 O -0.22983(13) 0.26737(12) 0.95925(12) 0.0287(3) Uani 1 1 d . . . . .
N2 N -0.01934(16) 0.32103(15) 0.94772(15) 0.0265(3) Uani 1 1 d . . . . .
H2N H 0.036(2) 0.355(2) 0.918(2) 0.034(6) Uiso 1 1 d . . . . .
C10 C -0.15194(18) 0.33723(17) 0.91833(16) 0.0256(4) Uani 1 1 d . . . . .
C11 C 0.04098(17) 0.23518(17) 1.00659(17) 0.0260(4) Uani 1 1 d . . . . .
C12 C 0.14105(18) 0.17998(18) 0.96223(19) 0.0302(4) Uani 1 1 d . . . . .
H12 H 0.1656 0.2001 0.8962 0.036 Uiso 1 1 calc R U . . .
C13 C 0.20473(19) 0.09556(19) 1.0147(2) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.2726 0.0576 0.9841 0.040 Uiso 1 1 calc R U . . .
C14 C 0.17009(19) 0.06608(18) 1.11159(19) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.2132 0.0076 1.1467 0.038 Uiso 1 1 calc R U . . .
C15 C 0.07211(19) 0.12262(18) 1.15684(18) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.0482 0.1027 1.2232 0.037 Uiso 1 1 calc R U . . .
C16 C 0.00844(18) 0.20843(17) 1.10572(18) 0.0288(4) Uani 1 1 d . . . . .
H16 H -0.0568 0.2484 1.1384 0.035 Uiso 1 1 calc R U . . .
C17 C -0.37496(18) 0.27756(19) 0.93651(19) 0.0315(4) Uani 1 1 d . . . . .
H17B H -0.4216 0.2539 0.8488 0.038 Uiso 1 1 calc R U . . .
H17A H -0.3884 0.3605 0.9689 0.038 Uiso 1 1 calc R U . . .
C18 C -0.4315(2) 0.1964(2) 0.9987(2) 0.0440(5) Uani 1 1 d . . . . .
H18C H -0.5297 0.2019 0.9880 0.066 Uiso 1 1 calc R U . . .
H18B H -0.3822 0.2194 1.0850 0.066 Uiso 1 1 calc R U . . .
H18A H -0.4198 0.1144 0.9641 0.066 Uiso 1 1 calc R U . . .
N3 N 0.57846(16) 0.70038(15) 0.53358(15) 0.0285(3) Uani 1 1 d . . . . .
N4 N 0.17372(17) 0.43040(15) 0.83913(15) 0.0300(4) Uani 1 1 d . . . . .
C19 C 0.63612(19) 0.68061(17) 0.64195(18) 0.0281(4) Uani 1 1 d . . . . .
H19 H 0.7326 0.7031 0.6765 0.034 Uiso 1 1 calc R U . . .
C20 C 0.56286(18) 0.62920(17) 0.70630(17) 0.0271(4) Uani 1 1 d . . . . .
H20 H 0.6087 0.6182 0.7831 0.032 Uiso 1 1 calc R U . . .
C21 C 0.42135(18) 0.59388(16) 0.65717(17) 0.0253(4) Uani 1 1 d . . . . .
C22 C 0.36089(18) 0.61198(18) 0.54363(17) 0.0284(4) Uani 1 1 d . . . . .
H22 H 0.2650 0.5884 0.5060 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4424(2) 0.66490(18) 0.48633(18) 0.0308(4) Uani 1 1 d . . . . .
H23 H 0.3994 0.6767 0.4092 0.037 Uiso 1 1 calc R U . . .
C24 C 0.33747(18) 0.53909(17) 0.72223(17) 0.0256(4) Uani 1 1 d . . . . .
C25 C 0.3886(2) 0.46046(19) 0.79079(19) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.4799 0.4422 0.7992 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3035(2) 0.4094(2) 0.8465(2) 0.0345(5) Uani 1 1 d . . . . .
H26 H 0.3397 0.3560 0.8929 0.041 Uiso 1 1 calc R U . . .
C27 C 0.12698(19) 0.50731(18) 0.77478(18) 0.0296(4) Uani 1 1 d . . . . .
H27 H 0.0357 0.5247 0.7689 0.036 Uiso 1 1 calc R U . . .
C28 C 0.20374(19) 0.56336(18) 0.71601(18) 0.0294(4) Uani 1 1 d . . . . .
H28 H 0.1654 0.6178 0.6720 0.035 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C1 O1 C8 119.03(15) . .
C1 N1 C2 130.93(16) . .
C1 N1 H1N 114.0(15) . .
C2 N1 H1N 115.1(15) . .
O1 C1 N1 113.02(16) . .
O1 C1 S1 124.96(14) . .
N1 C1 S1 122.02(15) . .
C7 C2 C3 118.66(17) . .
C7 C2 N1 126.23(17) . .
C3 C2 N1 115.06(17) . .
C4 C3 C2 120.46(18) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 120.89(18) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 118.97(18) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 120.95(19) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.06(18) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O1 C8 C9 105.55(16) . .
O1 C8 H8A 110.6 . .
C9 C8 H8A 110.6 . .
O1 C8 H8B 110.6 . .
C9 C8 H8B 110.6 . .
H8A C8 H8B 108.8 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 O2 C17 118.48(15) . .
C10 N2 C11 127.72(16) . .
C10 N2 H2N 118.9(16) . .
C11 N2 H2N 112.4(16) . .
N2 C10 O2 112.49(16) . .
N2 C10 S2 122.81(15) . .
O2 C10 S2 124.70(13) . .
C16 C11 C12 119.97(18) . .
C16 C11 N2 123.70(17) . .
C12 C11 N2 116.29(17) . .
C13 C12 C11 119.79(19) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C14 C13 C12 120.53(18) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.54(18) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.48(19) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C11 C16 C15 119.63(18) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
O2 C17 C18 106.29(16) . .
O2 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
O2 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
H17B C17 H17A 108.7 . .
C17 C18 H18C 109.5 . .
C17 C18 H18B 109.5 . .
H18C C18 H18B 109.5 . .
C17 C18 H18A 109.5 . .
H18C C18 H18A 109.5 . .
H18B C18 H18A 109.5 . .
C23 N3 C19 116.43(16) . .
C27 N4 C26 116.21(17) . .
N3 C19 C20 123.80(17) . .
N3 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C19 C20 C21 119.37(17) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 117.28(17) . .
C20 C21 C24 121.76(17) . .
C22 C21 C24 120.96(16) . .
C23 C22 C21 119.27(17) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
N3 C23 C22 123.84(18) . .
N3 C23 H23 118.1 . .
C22 C23 H23 118.1 . .
C28 C24 C25 117.36(17) . .
C28 C24 C21 121.11(17) . .
C25 C24 C21 121.52(17) . .
C26 C25 C24 118.74(18) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
N4 C26 C25 124.34(19) . .
N4 C26 H26 117.8 . .
C25 C26 H26 117.8 . .
N4 C27 C28 123.94(17) . .
N4 C27 H27 118.0 . .
C28 C27 H27 118.0 . .
C27 C28 C24 119.39(18) . .
C27 C28 H28 120.3 . .
C24 C28 H28 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.6638(19) .
O1 C1 1.336(2) .
O1 C8 1.450(2) .
N1 C1 1.349(2) .
N1 C2 1.413(2) .
N1 H1N 0.91(2) .
C2 C7 1.394(3) .
C2 C3 1.400(2) .
C3 C4 1.387(3) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 C6 1.383(3) .
C5 H5 0.9500 .
C6 C7 1.397(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.504(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
S2 C10 1.6719(19) .
O2 C10 1.343(2) .
O2 C17 1.445(2) .
N2 C10 1.338(2) .
N2 C11 1.427(2) .
N2 H2N 0.85(2) .
C11 C16 1.391(3) .
C11 C12 1.393(3) .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 C14 1.388(3) .
C13 H13 0.9500 .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.393(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.489(3) .
C17 H17B 0.9900 .
C17 H17A 0.9900 .
C18 H18C 0.9800 .
C18 H18B 0.9800 .
C18 H18A 0.9800 .
N3 C23 1.343(2) .
N3 C19 1.344(2) .
N4 C27 1.336(3) .
N4 C26 1.341(2) .
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 C21 1.394(2) .
C20 H20 0.9500 .
C21 C22 1.396(3) .
C21 C24 1.485(3) .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C28 1.392(2) .
C24 C25 1.396(3) .
C25 C26 1.390(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.388(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N3 0.91(2) 2.06(3) 2.966(2) 178(2) .
N2 H2N N4 0.85(2) 2.11(2) 2.965(2) 177(2) .
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
C8 O1 C1 N1 -176.65(17) . . . .
C8 O1 C1 S1 3.0(3) . . . .
C2 N1 C1 O1 -4.0(3) . . . .
C2 N1 C1 S1 176.30(16) . . . .
C1 N1 C2 C7 0.3(3) . . . .
C1 N1 C2 C3 -177.0(2) . . . .
C7 C2 C3 C4 0.4(3) . . . .
N1 C2 C3 C4 177.87(19) . . . .
C2 C3 C4 C5 0.4(3) . . . .
C3 C4 C5 C6 -0.7(3) . . . .
C4 C5 C6 C7 0.3(3) . . . .
C3 C2 C7 C6 -0.7(3) . . . .
N1 C2 C7 C6 -177.93(19) . . . .
C5 C6 C7 C2 0.4(3) . . . .
C1 O1 C8 C9 -176.03(17) . . . .
C11 N2 C10 O2 5.1(3) . . . .
C11 N2 C10 S2 -174.12(15) . . . .
C17 O2 C10 N2 178.55(16) . . . .
C17 O2 C10 S2 -2.3(2) . . . .
C10 N2 C11 C16 -43.5(3) . . . .
C10 N2 C11 C12 138.8(2) . . . .
C16 C11 C12 C13 2.1(3) . . . .
N2 C11 C12 C13 179.91(17) . . . .
C11 C12 C13 C14 -0.4(3) . . . .
C12 C13 C14 C15 -0.7(3) . . . .
C13 C14 C15 C16 0.1(3) . . . .
C12 C11 C16 C15 -2.8(3) . . . .
N2 C11 C16 C15 179.61(17) . . . .
C14 C15 C16 C11 1.7(3) . . . .
C10 O2 C17 C18 -176.30(18) . . . .
C23 N3 C19 C20 -1.5(3) . . . .
N3 C19 C20 C21 0.8(3) . . . .
C19 C20 C21 C22 0.4(3) . . . .
C19 C20 C21 C24 -179.60(17) . . . .
C20 C21 C22 C23 -0.9(3) . . . .
C24 C21 C22 C23 179.16(18) . . . .
C19 N3 C23 C22 1.0(3) . . . .
C21 C22 C23 N3 0.2(3) . . . .
C20 C21 C24 C28 143.3(2) . . . .
C22 C21 C24 C28 -36.7(3) . . . .
C20 C21 C24 C25 -37.4(3) . . . .
C22 C21 C24 C25 142.6(2) . . . .
C28 C24 C25 C26 1.3(3) . . . .
C21 C24 C25 C26 -178.06(19) . . . .
C27 N4 C26 C25 -1.0(3) . . . .
C24 C25 C26 N4 0.0(3) . . . .
C26 N4 C27 C28 0.8(3) . . . .
N4 C27 C28 C24 0.5(3) . . . .
C25 C24 C28 C27 -1.5(3) . . . .
C21 C24 C28 C27 177.85(18) . . . .
