#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/92/2229288.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_2229288
loop_
_publ_author_name
'Zhang, Jia-Xin'
'Ng, Seik Weng'
_publ_section_title
;
 (Z)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5H-dibenzo[d,f][1,3]diazepine
;
_journal_coeditor_code           XU5136
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o364
_journal_paper_doi               10.1107/S1600536811000092
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H22 N2 S'
_chemical_formula_moiety         'C28 H22 N2 S'
_chemical_formula_sum            'C28 H22 N2 S'
_chemical_formula_weight         418.54
_chemical_name_systematic
;
(Z)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5H-
dibenzo[d,f][1,3]diazepine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7665(18)
_cell_length_b                   11.605(3)
_cell_length_c                   21.392(5)
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     2176.3(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21933
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details 'Flack (1983), 2775 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                4527
_reflns_number_total             5176
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5136.cif
_cod_data_source_block           I
_cod_original_cell_volume        2176.4(8)
_cod_database_code               2229288
_cod_database_fobs_code          2229288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 1.09723(5) 0.47544(4) 0.76793(2) 0.02825(11) Uani d . 1 . .
N N1 0.95131(14) 0.56476(11) 0.67231(6) 0.0178(3) Uani d . 1 . .
N N2 0.76743(15) 0.41503(11) 0.66647(6) 0.0200(3) Uani d . 1 . .
C C1 0.88897(18) 0.55478(13) 0.56264(7) 0.0187(3) Uani d . 1 . .
C C2 0.92563(17) 0.62439(13) 0.61387(7) 0.0178(3) Uani d . 1 . .
C C3 0.91869(17) 0.74326(13) 0.61224(7) 0.0209(3) Uani d . 1 . .
H H3 0.9482 0.7880 0.6474 0.025 Uiso calc R 1 . .
C C4 0.86735(18) 0.79547(14) 0.55772(8) 0.0240(4) Uani d . 1 . .
H H4 0.8658 0.8771 0.5546 0.029 Uiso calc R 1 . .
C C5 0.81855(18) 0.72897(15) 0.50809(8) 0.0237(4) Uani d . 1 . .
H H5 0.7770 0.7660 0.4723 0.028 Uiso calc R 1 . .
C C6 0.82841(18) 0.60889(14) 0.50890(7) 0.0214(3) Uani d . 1 . .
C C7 0.7658(2) 0.54265(15) 0.45397(8) 0.0288(4) Uani d . 1 . .
H H7A 0.6619 0.5690 0.4449 0.043 Uiso calc R 1 . .
H H7B 0.7641 0.4602 0.4640 0.043 Uiso calc R 1 . .
H H7C 0.8307 0.5556 0.4173 0.043 Uiso calc R 1 . .
C C8 0.91836(18) 0.42900(13) 0.56802(7) 0.0194(3) Uani d . 1 . .
C C9 0.85781(17) 0.36525(13) 0.61850(7) 0.0197(3) Uani d . 1 . .
C C10 0.88359(19) 0.24726(13) 0.62336(8) 0.0248(4) Uani d . 1 . .
H H10 0.8367 0.2042 0.6559 0.030 Uiso calc R 1 . .
C C11 0.9777(2) 0.19306(15) 0.58068(8) 0.0293(4) Uani d . 1 . .
H H11 0.9968 0.1128 0.5843 0.035 Uiso calc R 1 . .
C C12 1.0442(2) 0.25546(14) 0.53263(8) 0.0270(4) Uani d . 1 . .
H H12 1.1099 0.2175 0.5039 0.032 Uiso calc R 1 . .
C C13 1.01628(18) 0.37322(14) 0.52574(7) 0.0221(3) Uani d . 1 . .
C C14 1.1039(2) 0.43886(15) 0.47629(8) 0.0291(4) Uani d . 1 . .
H H14A 1.1978 0.3970 0.4660 0.044 Uiso calc R 1 . .
H H14B 1.1298 0.5156 0.4921 0.044 Uiso calc R 1 . .
H H14C 1.0409 0.4464 0.4387 0.044 Uiso calc R 1 . .
C C15 1.08502(18) 0.54891(12) 0.70153(7) 0.0193(3) Uani d . 1 . .
C C16 1.22481(18) 0.59577(13) 0.67023(7) 0.0192(3) Uani d . 1 . .
C C17 1.29579(18) 0.52874(14) 0.62485(7) 0.0228(3) Uani d . 1 . .
H H17 1.2494 0.4592 0.6111 0.027 Uiso calc R 1 . .
C C18 1.43445(19) 0.56342(15) 0.59970(8) 0.0271(4) Uani d . 1 . .
H H18 1.4845 0.5166 0.5696 0.032 Uiso calc R 1 . .
C C19 1.49930(19) 0.66606(16) 0.61859(8) 0.0272(4) Uani d . 1 . .
H H19 1.5942 0.6898 0.6015 0.033 Uiso calc R 1 . .
C C20 1.4268(2) 0.73423(15) 0.66218(8) 0.0284(4) Uani d . 1 . .
H H20A 1.4712 0.8055 0.6743 0.034 Uiso calc R 1 . .
C C21 1.28956(19) 0.69967(14) 0.68849(8) 0.0249(4) Uani d . 1 . .
H H21A 1.2403 0.7467 0.7187 0.030 Uiso calc R 1 . .
C C22 0.81179(17) 0.50720(13) 0.69330(7) 0.0196(3) Uani d . 1 . .
C C23 0.72239(18) 0.56611(13) 0.74184(7) 0.0200(3) Uani d . 1 . .
C C24 0.58133(17) 0.52104(14) 0.75993(7) 0.0226(3) Uani d . 1 . .
H H24 0.5459 0.4509 0.7423 0.027 Uiso calc R 1 . .
C C25 0.4935(2) 0.57849(15) 0.80349(8) 0.0269(4) Uani d . 1 . .
H H25 0.3987 0.5467 0.8164 0.032 Uiso calc R 1 . .
C C26 0.5424(2) 0.68208(16) 0.82853(8) 0.0312(4) Uani d . 1 . .
H H26 0.4804 0.7219 0.8579 0.037 Uiso calc R 1 . .
C C27 0.6819(2) 0.72744(16) 0.81069(9) 0.0348(4) Uani d . 1 . .
H H27 0.7159 0.7983 0.8280 0.042 Uiso calc R 1 . .
C C28 0.7718(2) 0.66969(15) 0.76768(8) 0.0279(4) Uani d . 1 . .
H H28 0.8677 0.7009 0.7557 0.033 Uiso calc R 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'
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'
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
C15 N1 C2 . . 127.19(12) ?
C15 N1 C22 . . 121.64(12) ?
C2 N1 C22 . . 110.69(12) ?
C22 N2 C9 . . 119.79(13) ?
C2 C1 C6 . . 117.83(14) ?
C2 C1 C8 . . 117.81(13) ?
C6 C1 C8 . . 124.35(14) ?
C3 C2 C1 . . 123.16(14) ?
C3 C2 N1 . . 120.42(14) ?
C1 C2 N1 . . 115.88(13) ?
C2 C3 C4 . . 118.10(15) ?
C2 C3 H3 . . 120.9 ?
C4 C3 H3 . . 120.9 ?
C5 C4 C3 . . 120.14(15) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 121.95(16) ?
C4 C5 H5 . . 119.0 ?
C6 C5 H5 . . 119.0 ?
C5 C6 C1 . . 118.48(15) ?
C5 C6 C7 . . 118.46(15) ?
C1 C6 C7 . . 122.97(14) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C13 C8 C9 . . 118.71(14) ?
C13 C8 C1 . . 120.56(14) ?
C9 C8 C1 . . 120.55(14) ?
C10 C9 C8 . . 120.75(15) ?
C10 C9 N2 . . 115.93(15) ?
C8 C9 N2 . . 123.32(14) ?
C11 C10 C9 . . 119.71(16) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.21(16) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C13 . . 121.07(16) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C12 C13 C8 . . 119.35(15) ?
C12 C13 C14 . . 118.53(15) ?
C8 C13 C14 . . 121.89(14) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N1 C15 C16 . . 117.18(13) ?
N1 C15 S1 . . 121.71(11) ?
C16 C15 S1 . . 121.06(12) ?
C21 C16 C17 . . 119.94(15) ?
C21 C16 C15 . . 121.58(14) ?
C17 C16 C15 . . 118.34(14) ?
C18 C17 C16 . . 119.99(16) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C19 C18 C17 . . 119.80(16) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 120.25(16) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C19 C20 C21 . . 120.55(16) ?
C19 C20 H20A . . 119.7 ?
C21 C20 H20A . . 119.7 ?
C16 C21 C20 . . 119.43(16) ?
C16 C21 H21A . . 120.3 ?
C20 C21 H21A . . 120.3 ?
N2 C22 N1 . . 119.97(14) ?
N2 C22 C23 . . 123.08(14) ?
N1 C22 C23 . . 116.74(13) ?
C24 C23 C28 . . 119.25(15) ?
C24 C23 C22 . . 119.57(14) ?
C28 C23 C22 . . 121.08(14) ?
C25 C24 C23 . . 119.98(15) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.54(16) ?
C24 C25 H25 . . 119.7 ?
C26 C25 H25 . . 119.7 ?
C25 C26 C27 . . 119.79(17) ?
C25 C26 H26 . . 120.1 ?
C27 C26 H26 . . 120.1 ?
C28 C27 C26 . . 120.12(17) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C23 . . 120.30(16) ?
C27 C28 H28 . . 119.8 ?
C23 C28 H28 . . 119.8 ?
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
S1 C15 . 1.6601(16) ?
N1 C15 . 1.341(2) ?
N1 C2 . 1.4465(19) ?
N1 C22 . 1.4642(19) ?
N2 C22 . 1.275(2) ?
N2 C9 . 1.419(2) ?
C1 C2 . 1.399(2) ?
C1 C6 . 1.413(2) ?
C1 C8 . 1.487(2) ?
C2 C3 . 1.381(2) ?
C3 C4 . 1.389(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.381(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.396(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.508(2) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C13 . 1.405(2) ?
C8 C9 . 1.413(2) ?
C9 C10 . 1.392(2) ?
C10 C11 . 1.382(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.386(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.396(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.513(2) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C16 . 1.499(2) ?
C16 C21 . 1.389(2) ?
C16 C17 . 1.391(2) ?
C17 C18 . 1.389(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.380(2) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.378(2) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.388(2) ?
C20 H20A . 0.9500 ?
C21 H21A . 0.9500 ?
C22 C23 . 1.470(2) ?
C23 C24 . 1.397(2) ?
C23 C28 . 1.392(2) ?
C24 C25 . 1.380(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.384(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.385(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.385(2) ?
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_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 S1 3_756 0.95 2.86 3.7216(18) 152
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 . . . . -6.1(2) ?
C8 C1 C2 C3 . . . . 173.00(15) ?
C6 C1 C2 N1 . . . . 165.46(13) ?
C8 C1 C2 N1 . . . . -15.4(2) ?
C15 N1 C2 C3 . . . . -80.0(2) ?
C22 N1 C2 C3 . . . . 107.88(16) ?
C15 N1 C2 C1 . . . . 108.11(17) ?
C22 N1 C2 C1 . . . . -63.97(16) ?
C1 C2 C3 C4 . . . . 2.5(2) ?
N1 C2 C3 C4 . . . . -168.78(13) ?
C2 C3 C4 C5 . . . . 2.9(2) ?
C3 C4 C5 C6 . . . . -4.4(2) ?
C4 C5 C6 C1 . . . . 0.6(2) ?
C4 C5 C6 C7 . . . . 177.21(15) ?
C2 C1 C6 C5 . . . . 4.5(2) ?
C8 C1 C6 C5 . . . . -174.62(15) ?
C2 C1 C6 C7 . . . . -171.95(14) ?
C8 C1 C6 C7 . . . . 9.0(2) ?
C2 C1 C8 C13 . . . . -121.05(16) ?
C6 C1 C8 C13 . . . . 58.0(2) ?
C2 C1 C8 C9 . . . . 54.0(2) ?
C6 C1 C8 C9 . . . . -126.86(16) ?
C13 C8 C9 C10 . . . . -5.5(2) ?
C1 C8 C9 C10 . . . . 179.28(15) ?
C13 C8 C9 N2 . . . . 175.05(14) ?
C1 C8 C9 N2 . . . . -0.1(2) ?
C22 N2 C9 C10 . . . . 132.30(16) ?
C22 N2 C9 C8 . . . . -48.3(2) ?
C8 C9 C10 C11 . . . . 4.3(2) ?
N2 C9 C10 C11 . . . . -176.25(15) ?
C9 C10 C11 C12 . . . . -1.0(3) ?
C10 C11 C12 C13 . . . . -0.9(3) ?
C11 C12 C13 C8 . . . . -0.4(2) ?
C11 C12 C13 C14 . . . . 174.18(16) ?
C9 C8 C13 C12 . . . . 3.6(2) ?
C1 C8 C13 C12 . . . . 178.74(15) ?
C9 C8 C13 C14 . . . . -170.84(15) ?
C1 C8 C13 C14 . . . . 4.3(2) ?
C2 N1 C15 C16 . . . . -1.2(2) ?
C22 N1 C15 C16 . . . . 170.10(13) ?
C2 N1 C15 S1 . . . . -178.48(11) ?
C22 N1 C15 S1 . . . . -7.2(2) ?
N1 C15 C16 C21 . . . . 99.88(18) ?
S1 C15 C16 C21 . . . . -82.82(18) ?
N1 C15 C16 C17 . . . . -84.55(18) ?
S1 C15 C16 C17 . . . . 92.75(16) ?
C21 C16 C17 C18 . . . . 2.6(2) ?
C15 C16 C17 C18 . . . . -173.01(14) ?
C16 C17 C18 C19 . . . . -1.8(2) ?
C17 C18 C19 C20 . . . . -0.1(3) ?
C18 C19 C20 C21 . . . . 1.2(3) ?
C17 C16 C21 C20 . . . . -1.5(2) ?
C15 C16 C21 C20 . . . . 173.97(15) ?
C19 C20 C21 C16 . . . . -0.4(3) ?
C9 N2 C22 N1 . . . . 3.3(2) ?
C9 N2 C22 C23 . . . . 177.90(14) ?
C15 N1 C22 N2 . . . . -97.74(18) ?
C2 N1 C22 N2 . . . . 74.85(17) ?
C15 N1 C22 C23 . . . . 87.33(17) ?
C2 N1 C22 C23 . . . . -100.07(15) ?
N2 C22 C23 C24 . . . . -0.4(2) ?
N1 C22 C23 C24 . . . . 174.33(14) ?
N2 C22 C23 C28 . . . . -176.79(16) ?
N1 C22 C23 C28 . . . . -2.0(2) ?
C28 C23 C24 C25 . . . . -0.7(2) ?
C22 C23 C24 C25 . . . . -177.15(14) ?
C23 C24 C25 C26 . . . . 1.4(2) ?
C24 C25 C26 C27 . . . . -1.3(3) ?
C25 C26 C27 C28 . . . . 0.4(3) ?
C26 C27 C28 C23 . . . . 0.4(3) ?
C24 C23 C28 C27 . . . . -0.2(2) ?
C22 C23 C28 C27 . . . . 176.20(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656503
