#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/04/2230463.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_2230463
loop_
_publ_author_name
'Aydın, Abdullah'
'Akkurt, Mehmet'
'Mete, Ebru'
'Sahin, Ertan'
'Gul, Halise Inci'
_publ_section_title
;
 3-(4-Chlorobenzoyl)-4-(4-chlorophenyl)-1-phenethylpiperidin-4-ol
;
_journal_coeditor_code           RZ2590
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1447
_journal_page_last               o1448
_journal_paper_doi               10.1107/S1600536811018034
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H25 Cl2 N O2'
_chemical_formula_moiety         'C26 H25 Cl2 N O2'
_chemical_formula_sum            'C26 H25 Cl2 N O2'
_chemical_formula_weight         454.37
_chemical_name_systematic
;
3-(4-Chlorobenzoyl)-4-(4-chlorophenyl)-1-phenethylpiperidin-4-ol
;
_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
_cell_angle_beta                 97.779(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.950(4)
_cell_length_b                   12.863(3)
_cell_length_c                   10.792(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     2331.3(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
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4830
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[XABS2 (Parkin et al., 1995);
cubic fit to sin(θ)/λ - 24 parameters]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2205
_refine_ls_R_factor_gt           0.0967
_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)+(0.0094P)²+1.4373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                1939
_reflns_number_total             4830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2590.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230463
_cod_database_fobs_code          2230463
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.45921(10) 0.30278(16) 0.49332(19) 0.1484(10) Uani d . 1.000 . .
Cl Cl2 0.47453(11) 0.57277(17) 0.1905(2) 0.1803(13) Uani d . 1.000 . .
O O1 0.0660(2) 0.3454(2) 0.3384(3) 0.0716(12) Uani d . 1.000 . .
O O2 0.08304(19) 0.5228(2) 0.1541(3) 0.0769(14) Uani d . 1.000 . .
N N1 -0.0050(2) 0.2257(3) 0.0508(3) 0.0590(16) Uani d . 1.000 . .
C C1 -0.1997(4) 0.1029(5) -0.2619(7) 0.112(3) Uani d . 1.000 . .
C C2 -0.2733(7) 0.1035(6) -0.3331(8) 0.146(5) Uani d . 1.000 . .
C C3 -0.3396(5) 0.1102(6) -0.2802(11) 0.136(5) Uani d . 1.000 . .
C C4 -0.3367(5) 0.1168(5) -0.1543(9) 0.128(4) Uani d . 1.000 . .
C C5 -0.2612(4) 0.1186(5) -0.0817(6) 0.106(3) Uani d . 1.000 . .
C C6 -0.1933(3) 0.1121(4) -0.1342(6) 0.074(2) Uani d . 1.000 . .
C C7 -0.1130(3) 0.1128(4) -0.0571(5) 0.089(3) Uani d . 1.000 . .
C C8 -0.0868(3) 0.2217(3) -0.0146(4) 0.0683(17) Uani d . 1.000 . .
C C9 0.0000(3) 0.1708(4) 0.1714(4) 0.0685(17) Uani d . 1.000 . .
C C10 0.0822(3) 0.1743(3) 0.2431(4) 0.0651(17) Uani d . 1.000 . .
C C11 0.1144(3) 0.2856(3) 0.2674(4) 0.0601(17) Uani d . 1.000 . .
C C12 0.1052(2) 0.3410(3) 0.1367(4) 0.0521(17) Uani d . 1.000 . .
C C13 0.0195(2) 0.3339(3) 0.0750(4) 0.0598(17) Uani d . 1.000 . .
C C14 0.1317(3) 0.4537(4) 0.1482(4) 0.0581(17) Uani d . 1.000 . .
C C15 0.2176(3) 0.4812(4) 0.1536(4) 0.0581(17) Uani d . 1.000 . .
C C16 0.2732(3) 0.4180(4) 0.1104(4) 0.070(2) Uani d . 1.000 . .
C C17 0.3525(3) 0.4459(4) 0.1192(5) 0.089(2) Uani d . 1.000 . .
C C18 0.3752(3) 0.5378(5) 0.1759(6) 0.096(3) Uani d . 1.000 . .
C C19 0.3223(4) 0.6037(4) 0.2184(6) 0.102(3) Uani d . 1.000 . .
C C20 0.2425(3) 0.5758(4) 0.2084(5) 0.082(3) Uani d . 1.000 . .
C C21 0.2001(3) 0.2836(4) 0.3290(4) 0.0582(17) Uani d . 1.000 . .
C C22 0.2562(3) 0.2166(4) 0.2909(4) 0.0733(19) Uani d . 1.000 . .
C C23 0.3354(3) 0.2222(4) 0.3407(5) 0.087(3) Uani d . 1.000 . .
C C24 0.3593(3) 0.2945(5) 0.4313(5) 0.084(2) Uani d . 1.000 . .
C C25 0.3063(4) 0.3599(4) 0.4732(5) 0.085(3) Uani d . 1.000 . .
C C26 0.2267(3) 0.3553(4) 0.4218(4) 0.0694(19) Uani d . 1.000 . .
H H1 -0.15410 0.09610 -0.30030 0.1340 Uiso c R 1.000 . .
H H1A 0.05700 0.31190 0.39960 0.1070 Uiso c R 1.000 . .
H H2 -0.27690 0.09920 -0.41970 0.1750 Uiso c R 1.000 . .
H H3 -0.38870 0.11030 -0.33040 0.1630 Uiso c R 1.000 . .
H H4 -0.38300 0.12010 -0.11710 0.1540 Uiso c R 1.000 . .
H H5 -0.25790 0.12430 0.00480 0.1270 Uiso c R 1.000 . .
H H7A -0.07430 0.08360 -0.10570 0.1070 Uiso c R 1.000 . .
H H7B -0.11450 0.06910 0.01580 0.1070 Uiso c R 1.000 . .
H H8A -0.09080 0.26700 -0.08710 0.0820 Uiso c R 1.000 . .
H H8B -0.12280 0.24810 0.04060 0.0820 Uiso c R 1.000 . .
H H9A -0.01560 0.09880 0.15630 0.0820 Uiso c R 1.000 . .
H H9B -0.03720 0.20210 0.22140 0.0820 Uiso c R 1.000 . .
H H10A 0.11810 0.13630 0.19680 0.0780 Uiso c R 1.000 . .
H H10B 0.08170 0.13950 0.32260 0.0780 Uiso c R 1.000 . .
H H12 0.13890 0.30470 0.08370 0.0620 Uiso c R 1.000 . .
H H13A -0.01500 0.36600 0.12880 0.0720 Uiso c R 1.000 . .
H H13B 0.01370 0.37200 -0.00330 0.0720 Uiso c R 1.000 . .
H H16 0.25700 0.35460 0.07420 0.0840 Uiso c R 1.000 . .
H H17 0.38920 0.40320 0.08740 0.1060 Uiso c R 1.000 . .
H H19 0.33930 0.66710 0.25400 0.1220 Uiso c R 1.000 . .
H H20 0.20580 0.62000 0.23810 0.0990 Uiso c R 1.000 . .
H H22 0.24010 0.16680 0.23040 0.0880 Uiso c R 1.000 . .
H H23 0.37230 0.17720 0.31310 0.1040 Uiso c R 1.000 . .
H H25 0.32310 0.40760 0.53590 0.1020 Uiso c R 1.000 . .
H H26 0.19060 0.40100 0.45010 0.0830 Uiso c R 1.000 . .
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'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 O1 H1A . . . 109.00 no
C8 N1 C9 . . . 110.2(3) no
C8 N1 C13 . . . 110.2(3) no
C9 N1 C13 . . . 108.5(3) no
C2 C1 C6 . . . 120.2(7) no
C1 C2 C3 . . . 121.1(9) no
C2 C3 C4 . . . 121.1(9) no
C3 C4 C5 . . . 117.8(8) no
C4 C5 C6 . . . 121.8(7) no
C1 C6 C5 . . . 118.0(6) no
C1 C6 C7 . . . 120.1(5) no
C5 C6 C7 . . . 121.9(6) no
C6 C7 C8 . . . 112.3(4) no
N1 C8 C7 . . . 113.3(4) no
N1 C9 C10 . . . 112.3(4) no
C9 C10 C11 . . . 113.5(4) no
O1 C11 C10 . . . 112.2(4) no
O1 C11 C12 . . . 104.1(3) no
C10 C11 C12 . . . 106.2(3) no
C10 C11 C21 . . . 110.8(4) no
C12 C11 C21 . . . 112.0(4) no
O1 C11 C21 . . . 111.2(4) no
C11 C12 C13 . . . 109.9(3) no
C11 C12 C14 . . . 111.6(3) no
C13 C12 C14 . . . 110.4(3) no
N1 C13 C12 . . . 111.5(3) no
O2 C14 C12 . . . 120.4(4) no
C12 C14 C15 . . . 120.4(4) no
O2 C14 C15 . . . 119.2(4) no
C14 C15 C16 . . . 123.9(5) no
C14 C15 C20 . . . 117.5(4) no
C16 C15 C20 . . . 118.6(5) no
C15 C16 C17 . . . 121.9(5) no
C16 C17 C18 . . . 118.0(5) no
Cl2 C18 C19 . . . 119.1(5) no
C17 C18 C19 . . . 122.3(5) no
Cl2 C18 C17 . . . 118.6(4) no
C18 C19 C20 . . . 119.5(5) no
C15 C20 C19 . . . 119.6(5) no
C11 C21 C26 . . . 120.2(4) no
C22 C21 C26 . . . 117.2(5) no
C11 C21 C22 . . . 122.4(4) no
C21 C22 C23 . . . 121.5(5) no
C22 C23 C24 . . . 119.5(5) no
Cl1 C24 C23 . . . 119.7(4) no
Cl1 C24 C25 . . . 119.3(5) no
C23 C24 C25 . . . 121.0(5) no
C24 C25 C26 . . . 119.6(5) no
C21 C26 C25 . . . 121.2(5) no
C2 C1 H1 . . . 120.00 no
C6 C1 H1 . . . 120.00 no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 119.00 no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C3 C4 H4 . . . 121.00 no
C5 C4 H4 . . . 121.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
C6 C7 H7A . . . 109.00 no
C6 C7 H7B . . . 109.00 no
C8 C7 H7A . . . 109.00 no
C8 C7 H7B . . . 109.00 no
H7A C7 H7B . . . 108.00 no
N1 C8 H8A . . . 109.00 no
N1 C8 H8B . . . 109.00 no
C7 C8 H8A . . . 109.00 no
C7 C8 H8B . . . 109.00 no
H8A C8 H8B . . . 108.00 no
N1 C9 H9A . . . 109.00 no
N1 C9 H9B . . . 109.00 no
C10 C9 H9A . . . 109.00 no
C10 C9 H9B . . . 109.00 no
H9A C9 H9B . . . 108.00 no
C9 C10 H10A . . . 109.00 no
C9 C10 H10B . . . 109.00 no
C11 C10 H10A . . . 109.00 no
C11 C10 H10B . . . 109.00 no
H10A C10 H10B . . . 108.00 no
C11 C12 H12 . . . 108.00 no
C13 C12 H12 . . . 108.00 no
C14 C12 H12 . . . 108.00 no
N1 C13 H13A . . . 109.00 no
N1 C13 H13B . . . 109.00 no
C12 C13 H13A . . . 109.00 no
C12 C13 H13B . . . 109.00 no
H13A C13 H13B . . . 108.00 no
C15 C16 H16 . . . 119.00 no
C17 C16 H16 . . . 119.00 no
C16 C17 H17 . . . 121.00 no
C18 C17 H17 . . . 121.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C15 C20 H20 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C22 H22 . . . 119.00 no
C23 C22 H22 . . . 119.00 no
C22 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C21 C26 H26 . . . 119.00 no
C25 C26 H26 . . . 119.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C24 . . 1.738(5) no
Cl2 C18 . . 1.729(6) no
O1 C11 . . 1.422(6) no
O2 C14 . . 1.220(6) no
O1 H1A . . 0.8200 no
N1 C9 . . 1.473(6) no
N1 C13 . . 1.466(5) no
N1 C8 . . 1.469(6) no
C1 C2 . . 1.374(13) no
C1 C6 . . 1.373(10) no
C2 C3 . . 1.330(15) no
C3 C4 . . 1.356(15) no
C4 C5 . . 1.407(11) no
C5 C6 . . 1.352(9) no
C6 C7 . . 1.496(8) no
C7 C8 . . 1.521(7) no
C9 C10 . . 1.500(7) no
C10 C11 . . 1.542(6) no
C11 C12 . . 1.569(6) no
C11 C21 . . 1.514(7) no
C12 C14 . . 1.518(6) no
C12 C13 . . 1.517(5) no
C14 C15 . . 1.492(7) no
C15 C16 . . 1.373(7) no
C15 C20 . . 1.393(7) no
C16 C17 . . 1.382(7) no
C17 C18 . . 1.362(8) no
C18 C19 . . 1.358(8) no
C19 C20 . . 1.389(8) no
C21 C26 . . 1.391(7) no
C21 C22 . . 1.386(7) no
C22 C23 . . 1.379(7) no
C23 C24 . . 1.370(8) no
C24 C25 . . 1.353(8) no
C25 C26 . . 1.389(8) no
C1 H1 . . 0.9300 no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C7 H7A . . 0.9700 no
C7 H7B . . 0.9700 no
C8 H8A . . 0.9700 no
C8 H8B . . 0.9700 no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C10 H10A . . 0.9700 no
C10 H10B . . 0.9700 no
C12 H12 . . 0.9800 no
C13 H13A . . 0.9700 no
C13 H13B . . 0.9700 no
C16 H16 . . 0.9300 no
C17 H17 . . 0.9300 no
C19 H19 . . 0.9300 no
C20 H20 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23 . . 0.9300 no
C25 H25 . . 0.9300 no
C26 H26 . . 0.9300 no
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
O1 H1A N1 4_555 0.82 2.11 2.879(5) 155 yes
C13 H13B O2 3_565 0.97 2.54 3.372(5) 144 yes
C2 H2 Cg2 2_544 0.93 2.85 3.739(9) 159 yes
C16 H16 Cg3 4_554 0.93 2.85 3.646(5) 144 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
C9 N1 C13 C12 . . . . 62.1(4) no
C9 N1 C8 C7 . . . . -67.4(5) no
C13 N1 C8 C7 . . . . 173.0(4) no
C8 N1 C13 C12 . . . . -177.2(3) no
C13 N1 C9 C10 . . . . -58.3(5) no
C8 N1 C9 C10 . . . . -179.0(4) no
C2 C1 C6 C7 . . . . -179.2(6) no
C6 C1 C2 C3 . . . . -1.8(11) no
C2 C1 C6 C5 . . . . 1.9(9) no
C1 C2 C3 C4 . . . . 0.1(12) no
C2 C3 C4 C5 . . . . 1.4(11) no
C3 C4 C5 C6 . . . . -1.2(10) no
C4 C5 C6 C1 . . . . -0.4(9) no
C4 C5 C6 C7 . . . . -179.3(5) no
C1 C6 C7 C8 . . . . 102.4(6) no
C5 C6 C7 C8 . . . . -78.7(6) no
C6 C7 C8 N1 . . . . -174.4(4) no
N1 C9 C10 C11 . . . . 56.4(5) no
C9 C10 C11 C12 . . . . -52.7(5) no
C9 C10 C11 C21 . . . . -174.6(4) no
C9 C10 C11 O1 . . . . 60.4(5) no
C10 C11 C12 C13 . . . . 54.7(4) no
O1 C11 C12 C13 . . . . -63.8(4) no
O1 C11 C12 C14 . . . . 59.0(4) no
C21 C11 C12 C14 . . . . -61.3(5) no
O1 C11 C21 C22 . . . . 168.5(4) no
O1 C11 C21 C26 . . . . -16.0(6) no
C10 C11 C21 C22 . . . . 43.0(6) no
C10 C11 C21 C26 . . . . -141.5(4) no
C12 C11 C21 C22 . . . . -75.4(5) no
C12 C11 C21 C26 . . . . 100.1(5) no
C21 C11 C12 C13 . . . . 175.9(3) no
C10 C11 C12 C14 . . . . 177.6(4) no
C14 C12 C13 N1 . . . . 174.0(3) no
C11 C12 C14 O2 . . . . -96.0(5) no
C13 C12 C14 O2 . . . . 26.5(6) no
C13 C12 C14 C15 . . . . -154.0(4) no
C11 C12 C14 C15 . . . . 83.5(5) no
C11 C12 C13 N1 . . . . -62.5(4) no
O2 C14 C15 C16 . . . . -159.1(4) no
O2 C14 C15 C20 . . . . 22.4(6) no
C12 C14 C15 C16 . . . . 21.5(6) no
C12 C14 C15 C20 . . . . -157.1(4) no
C14 C15 C16 C17 . . . . -178.9(4) no
C20 C15 C16 C17 . . . . -0.4(7) no
C14 C15 C20 C19 . . . . 178.4(5) no
C16 C15 C20 C19 . . . . -0.2(7) no
C15 C16 C17 C18 . . . . 1.9(8) no
C16 C17 C18 Cl2 . . . . 178.8(4) no
C16 C17 C18 C19 . . . . -2.9(9) no
Cl2 C18 C19 C20 . . . . -179.3(5) no
C17 C18 C19 C20 . . . . 2.4(10) no
C18 C19 C20 C15 . . . . -0.8(9) no
C11 C21 C22 C23 . . . . 174.2(4) no
C26 C21 C22 C23 . . . . -1.5(7) no
C11 C21 C26 C25 . . . . -175.3(4) no
C22 C21 C26 C25 . . . . 0.5(7) no
C21 C22 C23 C24 . . . . 1.0(8) no
C22 C23 C24 Cl1 . . . . -179.4(4) no
C22 C23 C24 C25 . . . . 0.5(8) no
Cl1 C24 C25 C26 . . . . 178.5(4) no
C23 C24 C25 C26 . . . . -1.4(8) no
C24 C25 C26 C21 . . . . 0.9(8) no
