#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/17/2221714.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_2221714
loop_
_publ_author_name
'Ustabaş, Reşat'
'Ünver, Yasemin'
'Suleymanoğlu, Nevin'
'Çoruh, Ufuk'
'Sancak, Kemal'
_publ_section_title
2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-2H-1,2,4-triazol-3(4H)-one
_journal_coeditor_code           HK2655
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1006
_journal_page_last               o1007
_journal_paper_doi               10.1107/S1600536809012719
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C24 H20 N4 O2 S'
_chemical_formula_sum            'C24 H20 N4 O2 S'
_chemical_formula_weight         428.50
_chemical_name_systematic
;
2-Benzoylmethyl-4-[(2-benzylideneethylidene)amino]-5-(2-thienylmethyl)-\
2H-1,2,4-triazol-3(4H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4972(3)
_cell_length_b                   14.7609(3)
_cell_length_c                   8.27240(10)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.54
_cell_volume                     2123.25(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker CCD 6000 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10706
_diffrn_reflns_theta_full        68.16
_diffrn_reflns_theta_max         68.16
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3697
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                2561
_reflns_number_total             3697
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2655.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2221714
_cod_database_fobs_code          2221714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.58098(11) 0.41692(13) 0.0657(3) 0.0861(6) Uani d PDU 0.654(3) B 1
S S1' 0.6146(4) 0.2606(4) 0.2561(8) 0.0857(11) Uani d PDU 0.346(3) B 2
O O1 0.88146(9) 0.54521(11) 0.47227(19) 0.0690(5) Uani d . 1 . .
O O2 0.83595(10) 0.40286(12) 0.7644(2) 0.0831(5) Uani d . 1 . .
N N1 0.86815(11) 0.38928(12) 0.4521(2) 0.0637(5) Uani d . 1 B .
N N2 0.82649(11) 0.32716(12) 0.3517(2) 0.0649(5) Uani d . 1 . .
N N4 0.79359(10) 0.46712(11) 0.2811(2) 0.0535(4) Uani d . 1 . .
N N41 0.75222(11) 0.53233(12) 0.1882(2) 0.0599(5) Uani d . 1 B .
C C3 0.78325(13) 0.37638(15) 0.2497(3) 0.0580(6) Uani d . 1 B .
C C5 0.85161(13) 0.47661(15) 0.4121(3) 0.0564(5) Uani d . 1 B .
C C11 0.92508(14) 0.36161(16) 0.5806(3) 0.0660(6) Uani d . 1 . .
H H11A 0.9728 0.3932 0.5693 0.079 Uiso calc R 1 B .
H H11B 0.9345 0.2972 0.5705 0.079 Uiso calc R 1 . .
C C12 0.90121(14) 0.38067(14) 0.7490(3) 0.0598(6) Uani d . 1 B .
C C13 0.96094(13) 0.37260(13) 0.8891(3) 0.0559(5) Uani d . 1 . .
C C14 0.94621(16) 0.40534(15) 1.0407(3) 0.0672(7) Uani d . 1 . .
H H14 0.8981 0.4297 1.0527 0.081 Uiso calc R 1 . .
C C15 1.00083(17) 0.40240(17) 1.1714(3) 0.0744(7) Uani d . 1 . .
H H15 0.9899 0.4253 1.2710 0.089 Uiso calc R 1 . .
C C16 1.07174(17) 0.36594(18) 1.1572(3) 0.0775(7) Uani d . 1 . .
H H16 1.1090 0.3639 1.2465 0.093 Uiso calc R 1 . .
C C17 1.08709(17) 0.3324(2) 1.0088(3) 0.0839(8) Uani d . 1 . .
H H17 1.1348 0.3066 0.9984 0.101 Uiso calc R 1 . .
C C18 1.03279(15) 0.33661(16) 0.8763(3) 0.0727(7) Uani d . 1 . .
H H18 1.0445 0.3149 0.7765 0.087 Uiso calc R 1 . .
C C31 0.72983(14) 0.34018(16) 0.1113(3) 0.0687(6) Uani d DU 1 . .
H H31A 0.7351 0.3766 0.0155 0.082 Uiso calc R 1 A 1
H H31B 0.7453 0.2789 0.0882 0.082 Uiso calc R 1 A 1
C C32 0.64725(15) 0.33916(15) 0.1403(3) 0.07042(8) Uani d PDU 0.654(3) B 1
C C32' 0.64725(15) 0.33916(15) 0.1403(3) 0.07042(8) Uani d PDU 0.346(3) B 2
C C33 0.6141(7) 0.2793(8) 0.2307(16) 0.0822(19) Uani d PDU 0.654(3) B 1
H H33 0.6421 0.2322 0.2832 0.099 Uiso calc PR 0.654(3) B 1
C C33' 0.5934(8) 0.3931(9) 0.070(2) 0.086(2) Uani d PDU 0.346(3) B 2
H H33' 0.6037 0.4378 -0.0036 0.103 Uiso calc PR 0.346(3) B 2
C C34 0.5342(4) 0.2905(7) 0.2437(14) 0.0834(15) Uani d PDU 0.654(3) B 1
H H34 0.5044 0.2528 0.3015 0.100 Uiso calc PR 0.654(3) B 1
C C34' 0.5184(7) 0.3780(12) 0.116(2) 0.086(2) Uani d PDU 0.346(3) B 2
H H34' 0.4743 0.4109 0.0809 0.103 Uiso calc PR 0.346(3) B 2
C C35 0.5090(4) 0.3640(6) 0.1591(9) 0.0847(17) Uani d PDU 0.654(3) B 1
H H35 0.4585 0.3844 0.1512 0.102 Uiso calc PR 0.654(3) B 1
C C35' 0.5228(7) 0.3073(13) 0.219(3) 0.082(2) Uani d PDU 0.346(3) B 2
H H35' 0.4807 0.2855 0.2670 0.099 Uiso calc PR 0.346(3) B 2
C C42 0.75715(13) 0.61382(15) 0.2406(3) 0.0598(6) Uani d . 1 . .
H H42 0.7884 0.6271 0.3361 0.072 Uiso calc R 1 B .
C C43 0.71480(13) 0.68498(15) 0.1530(3) 0.0605(6) Uani d . 1 B .
H H43 0.6822 0.6705 0.0600 0.073 Uiso calc R 1 . .
C C44 0.72076(13) 0.77056(15) 0.2004(3) 0.0637(6) Uani d . 1 . .
H H44 0.7551 0.7813 0.2925 0.076 Uiso calc R 1 B .
C C45 0.68128(13) 0.85043(15) 0.1292(3) 0.0586(6) Uani d . 1 B .
C C46 0.62026(14) 0.84499(17) 0.0066(3) 0.0675(6) Uani d . 1 . .
H H46 0.6026 0.7886 -0.0312 0.081 Uiso calc R 1 B .
C C47 0.58586(16) 0.9221(2) -0.0589(4) 0.0826(8) Uani d . 1 B .
H H47 0.5453 0.9176 -0.1412 0.099 Uiso calc R 1 . .
C C48 0.61094(17) 1.0064(2) -0.0037(4) 0.0878(8) Uani d . 1 . .
H H48 0.5874 1.0585 -0.0487 0.105 Uiso calc R 1 B .
C C49 0.67029(17) 1.01301(18) 0.1166(4) 0.0893(8) Uani d . 1 B .
H H49 0.6873 1.0697 0.1542 0.107 Uiso calc R 1 . .
C C50 0.70537(16) 0.93594(17) 0.1831(3) 0.0765(7) Uani d . 1 . .
H H50 0.7459 0.9413 0.2654 0.092 Uiso calc R 1 B .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C32 S1 C35 . . 91.9(3) ?
N2 N1 C11 . . 122.07(18) ?
C5 N1 N2 . . 113.51(18) ?
C5 N1 C11 . . 124.37(19) ?
C3 N2 N1 . . 104.44(17) ?
N41 N4 C5 . . 130.25(17) ?
C3 N4 N41 . . 121.59(19) ?
C3 N4 C5 . . 108.14(18) ?
C42 N41 N4 . . 117.04(18) ?
N2 C3 N4 . . 111.7(2) ?
N2 C3 C31 . . 124.8(2) ?
N4 C3 C31 . . 123.5(2) ?
O1 C5 N1 . . 128.3(2) ?
O1 C5 N4 . . 129.5(2) ?
N1 C5 N4 . . 102.10(18) ?
N1 C11 C12 . . 112.76(19) ?
N1 C11 H11A . . 109.0 ?
N1 C11 H11B . . 109.0 ?
C12 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
H11A C11 H11B . . 107.8 ?
O2 C12 C11 . . 120.3(2) ?
O2 C12 C13 . . 122.3(2) ?
C13 C12 C11 . . 117.41(19) ?
C14 C13 C12 . . 119.5(2) ?
C18 C13 C14 . . 117.6(2) ?
C18 C13 C12 . . 122.9(2) ?
C13 C14 H14 . . 119.4 ?
C15 C14 C13 . . 121.3(2) ?
C15 C14 H14 . . 119.4 ?
C14 C15 C16 . . 120.5(2) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C17 . . 119.1(3) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C16 C17 H17 . . 119.7 ?
C18 C17 C16 . . 120.7(3) ?
C18 C17 H17 . . 119.7 ?
C13 C18 H18 . . 119.6 ?
C17 C18 C13 . . 120.9(2) ?
C17 C18 H18 . . 119.6 ?
C3 C31 H31B . . 108.6 ?
C3 C31 H31A . . 108.6 ?
C32 C31 C3 . . 114.50(18) ?
C32 C31 H31A . . 108.6 ?
C32 C31 H31B . . 108.6 ?
H31A C31 H31B . . 107.6 ?
C31 C32 S1 . . 124.70(19) ?
C33 C32 S1 . . 109.3(5) ?
C33 C32 C31 . . 126.0(6) ?
C32 C33 C34 . . 117.3(9) ?
C32 C33 H33 . . 121.4 ?
C34 C33 H33 . . 121.4 ?
C34' C33' H33' . . 122.5 ?
C33 C34 H34 . . 125.6 ?
C35 C34 C33 . . 108.8(9) ?
C35 C34 H34 . . 125.6 ?
C33' C34' H34' . . 126.2 ?
C35' C34' C33' . . 107.5(13) ?
C35' C34' H34' . . 126.2 ?
S1 C35 H35 . . 123.7 ?
C34 C35 S1 . . 112.6(7) ?
C34 C35 H35 . . 123.7 ?
S1' C35' H35' . . 123.1 ?
C34' C35' S1' . . 113.8(12) ?
C34' C35' H35' . . 123.1 ?
N41 C42 C43 . . 120.4(2) ?
N41 C42 H42 . . 119.8 ?
C43 C42 H42 . . 119.8 ?
C42 C43 H43 . . 119.0 ?
C44 C43 C42 . . 122.0(2) ?
C44 C43 H43 . . 119.0 ?
C43 C44 C45 . . 129.4(2) ?
C43 C44 H44 . . 115.3 ?
C45 C44 H44 . . 115.3 ?
C46 C45 C44 . . 122.6(2) ?
C50 C45 C44 . . 119.5(2) ?
C50 C45 C46 . . 117.9(2) ?
C45 C46 H46 . . 119.7 ?
C47 C46 C45 . . 120.5(2) ?
C47 C46 H46 . . 119.7 ?
C46 C47 C48 . . 120.6(3) ?
C46 C47 H47 . . 119.7 ?
C48 C47 H47 . . 119.7 ?
C47 C48 H48 . . 120.2 ?
C49 C48 C47 . . 119.7(3) ?
C49 C48 H48 . . 120.2 ?
C48 C49 C50 . . 120.2(3) ?
C48 C49 H49 . . 119.9 ?
C50 C49 H49 . . 119.9 ?
C45 C50 H50 . . 119.4 ?
C49 C50 C45 . . 121.1(3) ?
C49 C50 H50 . . 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
O1 C5 . 1.220(2) ?
N1 C11 . 1.433(3) ?
N2 N1 . 1.388(2) ?
N4 N41 . 1.385(2) ?
N4 C3 . 1.373(3) ?
N4 C5 . 1.407(3) ?
N41 C42 . 1.278(3) ?
C3 N2 . 1.292(3) ?
C5 N1 . 1.354(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O2 . 1.208(3) ?
C12 C11 . 1.524(3) ?
C12 C13 . 1.476(3) ?
C13 C14 . 1.394(3) ?
C13 C18 . 1.380(3) ?
C14 C15 . 1.362(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.370(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.378(3) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C17 . 1.369(4) ?
C18 H18 . 0.9300 ?
C31 C3 . 1.494(3) ?
C31 C32 . 1.491(4) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 S1 . 1.698(3) ?
C32 C33 . 1.331(9) ?
C33 C34 . 1.424(13) ?
C33 H33 . 0.9300 ?
C33' C34' . 1.424(15) ?
C33' H33' . 0.9300 ?
C34 C35 . 1.339(6) ?
C34 H34 . 0.9300 ?
C34' C35' . 1.345(9) ?
C34' H34' . 0.9300 ?
C35 S1 . 1.735(6) ?
C35 H35 . 0.9300 ?
C35' S1' . 1.744(10) ?
C35' H35' . 0.9300 ?
C42 C43 . 1.435(3) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.323(3) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
C45 C50 . 1.388(3) ?
C45 C46 . 1.391(3) ?
C45 C44 . 1.457(3) ?
C46 C47 . 1.371(3) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.380(4) ?
C47 H47 . 0.9300 ?
C48 C49 . 1.360(4) ?
C48 H48 . 0.9300 ?
C49 H49 . 0.9300 ?
C50 C49 . 1.378(4) ?
C50 H50 . 0.9300 ?
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
_geom_hbond_publ_flag
C42 H42 O1 . 0.93 2.23 2.916(3) 130 yes
C14 H14 Cg1 1_554 0.93 2.91 3.501(3) 122 yes
C11 H11B Cg2 4_545 0.97 2.89 3.816(3) 159 yes
C48 H48 Cg3 4_555 0.93 2.79 3.557(3) 141 yes
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
N2 N1 C11 C12 . . . . -111.3(2) ?
C5 N1 C11 C12 . . . . 71.3(3) ?
C3 N2 N1 C5 . . . . -0.6(2) ?
C3 N2 N1 C11 . . . . -178.2(2) ?
N41 N4 C5 O1 . . . . -2.8(4) ?
N41 N4 C5 N1 . . . . 179.14(17) ?
C3 N4 C5 O1 . . . . 175.3(2) ?
C3 N4 C5 N1 . . . . -2.8(2) ?
C3 N4 N41 C42 . . . . 169.85(18) ?
C5 N4 N41 C42 . . . . -12.3(3) ?
N41 N4 C3 N2 . . . . -179.05(17) ?
N41 N4 C3 C31 . . . . 2.5(3) ?
C5 N4 C3 N2 . . . . 2.7(2) ?
C5 N4 C3 C31 . . . . -175.77(19) ?
N4 N41 C42 C43 . . . . -178.75(17) ?
N4 C3 N2 N1 . . . . -1.3(2) ?
C31 C3 N2 N1 . . . . 177.15(19) ?
O1 C5 N1 N2 . . . . -176.0(2) ?
O1 C5 N1 C11 . . . . 1.6(4) ?
N4 C5 N1 N2 . . . . 2.1(2) ?
N4 C5 N1 C11 . . . . 179.67(19) ?
O2 C12 C11 N1 . . . . 11.1(3) ?
C13 C12 C11 N1 . . . . -167.79(18) ?
O2 C12 C13 C14 . . . . -10.8(3) ?
O2 C12 C13 C18 . . . . 171.6(2) ?
C11 C12 C13 C14 . . . . 168.08(19) ?
C11 C12 C13 C18 . . . . -9.5(3) ?
C12 C13 C14 C15 . . . . -177.4(2) ?
C18 C13 C14 C15 . . . . 0.3(3) ?
C12 C13 C18 C17 . . . . 178.4(2) ?
C14 C13 C18 C17 . . . . 0.8(4) ?
C13 C14 C15 C16 . . . . -0.8(4) ?
C14 C15 C16 C17 . . . . 0.1(4) ?
C15 C16 C17 C18 . . . . 1.0(4) ?
C13 C18 C17 C16 . . . . -1.5(4) ?
C32 C31 C3 N2 . . . . 102.4(3) ?
C32 C31 C3 N4 . . . . -79.4(3) ?
C3 C31 C32 S1 . . . . 101.1(3) ?
C3 C31 C32 C33 . . . . -77.2(8) ?
C31 C32 S1 C35 . . . . -179.3(4) ?
C33 C32 S1 C35 . . . . -0.7(8) ?
S1 C32 C33 C34 . . . . 1.2(15) ?
C31 C32 C33 C34 . . . . 179.7(9) ?
C32 C33 C34 C35 . . . . -1.1(17) ?
C33 C34 C35 S1 . . . . 0.4(13) ?
C33' C34' C35' S1' . . . . -1(2) ?
C34 C35 S1 C32 . . . . 0.1(7) ?
N41 C42 C43 C44 . . . . -177.4(2) ?
C42 C43 C44 C45 . . . . -178.5(2) ?
C46 C45 C44 C43 . . . . 9.7(4) ?
C50 C45 C44 C43 . . . . -169.5(2) ?
C44 C45 C46 C47 . . . . -178.7(2) ?
C50 C45 C46 C47 . . . . 0.5(3) ?
C44 C45 C50 C49 . . . . 178.9(2) ?
C46 C45 C50 C49 . . . . -0.4(3) ?
C45 C46 C47 C48 . . . . -0.3(4) ?
C46 C47 C48 C49 . . . . 0.0(4) ?
C47 C48 C49 C50 . . . . 0.1(4) ?
C45 C50 C49 C48 . . . . 0.1(4) ?
