#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017257.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_2017257
loop_
_publ_author_name
'Bakowicz, Julia'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 2-Oxo-2-phenyl-N-[(R)-1-phenylethyl]acetamide and
 N,N-dimethyl-2-(1-naphthyl)-2-oxoacetamide: possibility
 of Yang photocyclization in a crystal
;
_journal_coeditor_code           SK3330
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o377
_journal_page_last               o380
_journal_paper_doi               10.1107/S0108270109025451
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H15 N O2'
_chemical_formula_moiety         'C16 H15 N O2'
_chemical_formula_sum            'C16 H15 N O2'
_chemical_formula_weight         253.29
_chemical_name_systematic
;
2-Oxo-2-phenyl-N-[(R)-1-phenylethyl]acetamide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.32(2)
_cell_angle_beta                 114.45(3)
_cell_angle_gamma                113.75(3)
_cell_formula_units_Z            2
_cell_length_a                   8.593(2)
_cell_length_b                   9.761(2)
_cell_length_c                   10.054(3)
_cell_measurement_reflns_used    1169
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      2.71
_cell_volume                     676.6(4)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Kuma KM4 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details
;
The absolute structure was assigned according to the information
from Sigma--Aldrich.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0609
_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)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                1671
_reflns_number_total             2248
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3330.cif
_cod_data_source_block           I
_cod_original_cell_volume        676.6(3)
_cod_database_code               2017257
_cod_database_fobs_code          2017257
loop_
_symmetry_equiv_pos_as_xyz
'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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.8298(8) 0.2058(6) 0.2069(6) 0.0645(13) Uani d . 1 . .
H H1A 0.7285 0.1553 0.1084 0.077 Uiso calc R 1 . .
C C2A 1.0168(9) 0.2522(7) 0.2349(7) 0.0745(15) Uani d . 1 . .
H H2A 1.0420 0.2341 0.1560 0.089 Uiso calc R 1 . .
C C3A 1.1649(9) 0.3251(7) 0.3797(8) 0.0825(17) Uani d . 1 . .
H H3A 1.2918 0.3573 0.3994 0.099 Uiso calc R 1 . .
C C4A 1.1285(8) 0.3511(8) 0.4957(8) 0.0850(18) Uani d . 1 . .
H H4A 1.2305 0.3985 0.5942 0.102 Uiso calc R 1 . .
C C5A 0.9448(8) 0.3086(7) 0.4690(6) 0.0745(15) Uani d . 1 . .
H H5A 0.9219 0.3300 0.5486 0.089 Uiso calc R 1 . .
C C6A 0.7901(7) 0.2328(5) 0.3219(5) 0.0537(11) Uani d . 1 . .
C C7A 0.5919(8) 0.1911(6) 0.2926(6) 0.0644(13) Uani d . 1 . .
C C8A 0.4269(7) 0.0721(6) 0.1422(7) 0.0626(12) Uani d . 1 . .
C C9A 0.1641(7) 0.0279(6) -0.1094(6) 0.0637(13) Uani d . 1 . .
H H9A 0.1572 -0.0750 -0.1229 0.076 Uiso calc R 1 . .
C C10A -0.0292(6) 0.0056(5) -0.1274(6) 0.0557(11) Uani d . 1 . .
C C11A -0.1068(8) 0.0993(6) -0.1885(7) 0.0701(14) Uani d . 1 . .
H H11A -0.0375 0.1832 -0.2154 0.084 Uiso calc R 1 . .
C C12A -0.2912(10) 0.0683(9) -0.2104(8) 0.091(2) Uani d . 1 . .
H H12A -0.3458 0.1305 -0.2531 0.110 Uiso calc R 1 . .
C C13A -0.3893(9) -0.0540(9) -0.1684(8) 0.089(2) Uani d . 1 . .
H H13A -0.5116 -0.0752 -0.1827 0.107 Uiso calc R 1 . .
C C14A -0.3115(11) -0.1440(9) -0.1069(9) 0.095(2) Uani d . 1 . .
H H14A -0.3793 -0.2267 -0.0778 0.114 Uiso calc R 1 . .
C C15A -0.1334(9) -0.1143(7) -0.0869(7) 0.0786(15) Uani d . 1 . .
H H15A -0.0812 -0.1779 -0.0443 0.094 Uiso calc R 1 . .
C C16A 0.2142(10) 0.0996(9) -0.2256(8) 0.0927(19) Uani d . 1 . .
H H16A 0.3368 0.1089 -0.2088 0.139 Uiso calc R 1 . .
H H16B 0.2215 0.2007 -0.2156 0.139 Uiso calc R 1 . .
H H16C 0.1159 0.0345 -0.3258 0.139 Uiso calc R 1 . .
N N1A 0.3198(6) 0.1215(5) 0.0463(5) 0.0621(11) Uani d . 1 . .
H HN1A 0.345(8) 0.227(7) 0.076(6) 0.074 Uiso d . 1 . .
O O1A 0.5531(6) 0.2432(6) 0.3800(5) 0.0995(15) Uani d . 1 . .
O O2A 0.4054(6) -0.0616(4) 0.1194(5) 0.0880(13) Uani d . 1 . .
C C1B -0.0127(8) 0.5380(6) 0.0496(6) 0.0611(12) Uani d . 1 . .
H H1B 0.0883 0.5585 0.1452 0.073 Uiso calc R 1 . .
C C2B -0.1918(9) 0.5111(7) 0.0328(8) 0.0761(16) Uani d . 1 . .
H H2B -0.2110 0.5146 0.1172 0.091 Uiso calc R 1 . .
C C3B -0.3401(8) 0.4795(7) -0.1084(9) 0.0837(18) Uani d . 1 . .
H H3B -0.4602 0.4623 -0.1200 0.100 Uiso calc R 1 . .
C C4B -0.3131(9) 0.4732(9) -0.2303(8) 0.100(2) Uani d . 1 . .
H H4B -0.4161 0.4481 -0.3262 0.120 Uiso calc R 1 . .
C C5B -0.1350(8) 0.5033(8) -0.2154(7) 0.0814(17) Uani d . 1 . .
H H5B -0.1175 0.5024 -0.3006 0.098 Uiso calc R 1 . .
C C6B 0.0160(6) 0.5343(5) -0.0763(5) 0.0529(11) Uani d . 1 . .
C C7B 0.2036(7) 0.5603(5) -0.0624(5) 0.0573(12) Uani d . 1 . .
C C8B 0.3506(7) 0.5522(5) 0.0814(6) 0.0544(11) Uani d . 1 . .
C C9B 0.6092(7) 0.6812(6) 0.3414(6) 0.0599(12) Uani d . 1 . .
H H9B 0.5664 0.5741 0.3497 0.072 Uiso calc R 1 . .
C C10B 0.8102(7) 0.7420(5) 0.3616(5) 0.0534(11) Uani d . 1 . .
C C11B 0.8882(8) 0.8619(6) 0.3067(7) 0.0733(15) Uani d . 1 . .
H H11B 0.8122 0.9040 0.2486 0.088 Uiso calc R 1 . .
C C12B 1.0776(9) 0.9209(7) 0.3363(8) 0.0857(18) Uani d . 1 . .
H H12B 1.1290 1.0043 0.3004 0.103 Uiso calc R 1 . .
C C13B 1.1892(9) 0.8598(8) 0.4163(9) 0.0877(18) Uani d . 1 . .
H H13B 1.3166 0.8998 0.4346 0.105 Uiso calc R 1 . .
C C14B 1.1143(9) 0.7380(9) 0.4709(8) 0.091(2) Uani d . 1 . .
H H14B 1.1907 0.6952 0.5269 0.110 Uiso calc R 1 . .
C C15B 0.9268(9) 0.6801(7) 0.4424(7) 0.0784(16) Uani d . 1 . .
H H15B 0.8763 0.5966 0.4786 0.094 Uiso calc R 1 . .
C C16B 0.6068(9) 0.7743(10) 0.4662(7) 0.096(2) Uani d . 1 . .
H H16D 0.4769 0.7328 0.4513 0.144 Uiso calc R 1 . .
H H16E 0.6529 0.8810 0.4634 0.144 Uiso calc R 1 . .
H H16F 0.6891 0.7682 0.5630 0.144 Uiso calc R 1 . .
N N1B 0.4691(6) 0.6779(4) 0.1952(5) 0.0584(10) Uani d . 1 . .
H HN1B 0.447(8) 0.766(7) 0.172(6) 0.070 Uiso d . 1 . .
O O1B 0.2394(6) 0.5755(7) -0.1671(5) 0.1039(16) Uani d . 1 . .
O O2B 0.3527(6) 0.4268(4) 0.0846(5) 0.0849(12) Uani d . 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'
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_3
_geom_angle
_geom_angle_publ_flag
C6A C1A C2A . . 121.1(5) ?
C6A C1A H1A . . 119.5 ?
C2A C1A H1A . . 119.5 ?
C3A C2A C1A . . 119.3(6) ?
C3A C2A H2A . . 120.4 ?
C1A C2A H2A . . 120.4 ?
C4A C3A C2A . . 120.5(6) ?
C4A C3A H3A . . 119.7 ?
C2A C3A H3A . . 119.7 ?
C5A C4A C3A . . 120.7(6) ?
C5A C4A H4A . . 119.6 ?
C3A C4A H4A . . 119.6 ?
C4A C5A C6A . . 119.9(6) ?
C4A C5A H5A . . 120.0 ?
C6A C5A H5A . . 120.0 ?
C1A C6A C5A . . 118.4(5) ?
C1A C6A C7A . . 121.7(4) ?
C5A C6A C7A . . 119.8(5) ?
O1A C7A C6A . . 124.3(5) ?
O1A C7A C8A . . 119.1(5) ?
C6A C7A C8A . . 116.6(4) ?
O2A C8A N1A . . 124.7(5) ?
O2A C8A C7A . . 118.9(5) ?
N1A C8A C7A . . 116.4(4) ?
N1A C9A C10A . . 110.1(4) ?
N1A C9A C16A . . 110.4(4) ?
C10A C9A C16A . . 113.8(5) ?
N1A C9A H9A . . 107.4 ?
C10A C9A H9A . . 107.4 ?
C16A C9A H9A . . 107.4 ?
C15A C10A C11A . . 118.4(5) ?
C15A C10A C9A . . 119.4(5) ?
C11A C10A C9A . . 122.1(4) ?
C10A C11A C12A . . 119.8(5) ?
C10A C11A H11A . . 120.1 ?
C12A C11A H11A . . 120.1 ?
C13A C12A C11A . . 119.2(6) ?
C13A C12A H12A . . 120.4 ?
C11A C12A H12A . . 120.4 ?
C14A C13A C12A . . 120.8(6) ?
C14A C13A H13A . . 119.6 ?
C12A C13A H13A . . 119.6 ?
C13A C14A C15A . . 119.9(6) ?
C13A C14A H14A . . 120.0 ?
C15A C14A H14A . . 120.0 ?
C14A C15A C10A . . 121.9(6) ?
C14A C15A H15A . . 119.0 ?
C10A C15A H15A . . 119.0 ?
C9A C16A H16A . . 109.5 ?
C9A C16A H16B . . 109.5 ?
H16A C16A H16B . . 109.5 ?
C9A C16A H16C . . 109.5 ?
H16A C16A H16C . . 109.5 ?
H16B C16A H16C . . 109.5 ?
C8A N1A C9A . . 124.3(4) ?
C8A N1A HN1A . . 119(3) ?
C9A N1A HN1A . . 117(3) ?
C2B C1B C6B . . 120.0(5) ?
C2B C1B H1B . . 120.0 ?
C6B C1B H1B . . 120.0 ?
C3B C2B C1B . . 119.6(6) ?
C3B C2B H2B . . 120.2 ?
C1B C2B H2B . . 120.2 ?
C4B C3B C2B . . 120.2(6) ?
C4B C3B H3B . . 119.9 ?
C2B C3B H3B . . 119.9 ?
C3B C4B C5B . . 120.9(6) ?
C3B C4B H4B . . 119.5 ?
C5B C4B H4B . . 119.5 ?
C6B C5B C4B . . 120.4(6) ?
C6B C5B H5B . . 119.8 ?
C4B C5B H5B . . 119.8 ?
C5B C6B C1B . . 118.7(5) ?
C5B C6B C7B . . 120.0(4) ?
C1B C6B C7B . . 121.2(4) ?
O1B C7B C6B . . 122.4(5) ?
O1B C7B C8B . . 118.1(5) ?
C6B C7B C8B . . 119.2(4) ?
O2B C8B N1B . . 123.6(5) ?
O2B C8B C7B . . 117.7(4) ?
N1B C8B C7B . . 118.7(4) ?
N1B C9B C10B . . 113.9(4) ?
N1B C9B C16B . . 109.0(4) ?
C10B C9B C16B . . 111.1(4) ?
N1B C9B H9B . . 107.5 ?
C10B C9B H9B . . 107.5 ?
C16B C9B H9B . . 107.5 ?
C11B C10B C15B . . 117.3(5) ?
C11B C10B C9B . . 122.7(4) ?
C15B C10B C9B . . 119.9(5) ?
C10B C11B C12B . . 120.8(5) ?
C10B C11B H11B . . 119.6 ?
C12B C11B H11B . . 119.6 ?
C13B C12B C11B . . 120.9(6) ?
C13B C12B H12B . . 119.5 ?
C11B C12B H12B . . 119.5 ?
C12B C13B C14B . . 119.6(6) ?
C12B C13B H13B . . 120.2 ?
C14B C13B H13B . . 120.2 ?
C15B C14B C13B . . 119.5(5) ?
C15B C14B H14B . . 120.3 ?
C13B C14B H14B . . 120.3 ?
C14B C15B C10B . . 121.8(5) ?
C14B C15B H15B . . 119.1 ?
C10B C15B H15B . . 119.1 ?
C9B C16B H16D . . 109.5 ?
C9B C16B H16E . . 109.5 ?
H16D C16B H16E . . 109.5 ?
C9B C16B H16F . . 109.5 ?
H16D C16B H16F . . 109.5 ?
H16E C16B H16F . . 109.5 ?
C8B N1B C9B . . 123.3(4) ?
C8B N1B HN1B . . 112(3) ?
C9B N1B HN1B . . 124(3) ?
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
C1A C6A . 1.373(7) ?
C1A C2A . 1.375(7) ?
C1A H1A . 0.9300 ?
C2A C3A . 1.365(9) ?
C2A H2A . 0.9300 ?
C3A C4A . 1.361(9) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.358(8) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.398(7) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.472(7) ?
C7A O1A . 1.212(7) ?
C7A C8A . 1.530(8) ?
C8A O2A . 1.236(6) ?
C8A N1A . 1.298(7) ?
C9A N1A . 1.480(7) ?
C9A C10A . 1.515(7) ?
C9A C16A . 1.519(9) ?
C9A H9A . 0.9800 ?
C10A C15A . 1.361(7) ?
C10A C11A . 1.370(7) ?
C11A C12A . 1.403(8) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.362(10) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.340(10) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.360(8) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
C16A H16A . 0.9600 ?
C16A H16B . 0.9600 ?
C16A H16C . 0.9600 ?
N1A HN1A . 0.97(6) ?
C1B C2B . 1.386(7) ?
C1B C6B . 1.387(7) ?
C1B H1B . 0.9300 ?
C2B C3B . 1.368(10) ?
C2B H2B . 0.9300 ?
C3B C4B . 1.340(10) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.376(9) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.365(7) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.471(6) ?
C7B O1B . 1.215(6) ?
C7B C8B . 1.507(7) ?
C8B O2B . 1.234(6) ?
C8B N1B . 1.311(6) ?
C9B N1B . 1.452(6) ?
C9B C10B . 1.500(7) ?
C9B C16B . 1.518(8) ?
C9B H9B . 0.9800 ?
C10B C11B . 1.368(7) ?
C10B C15B . 1.378(7) ?
C11B C12B . 1.376(8) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.342(9) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.371(10) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.365(8) ?
C14B H14B . 0.9300 ?
C15B H15B . 0.9300 ?
C16B H16D . 0.9600 ?
C16B H16E . 0.9600 ?
C16B H16F . 0.9600 ?
N1B HN1B . 0.98(6) ?
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
N1A HN1A O2B . 0.97(6) 1.92(6) 2.864(5) 166(5)
N1B HN1B O2A 1_565 0.98(6) 1.91(6) 2.889(5) 178(5)
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
C6A C1A C2A C3A . . . . 0.5(8) ?
C1A C2A C3A C4A . . . . 0.4(9) ?
C2A C3A C4A C5A . . . . -1.7(10) ?
C3A C4A C5A C6A . . . . 2.1(9) ?
C2A C1A C6A C5A . . . . -0.1(7) ?
C2A C1A C6A C7A . . . . 176.8(5) ?
C4A C5A C6A C1A . . . . -1.2(8) ?
C4A C5A C6A C7A . . . . -178.2(5) ?
C1A C6A C7A O1A . . . . -161.9(6) ?
C5A C6A C7A O1A . . . . 15.0(8) ?
C1A C6A C7A C8A . . . . 19.1(6) ?
C5A C6A C7A C8A . . . . -164.0(5) ?
O1A C7A C8A O2A . . . . -114.8(6) ?
C6A C7A C8A O2A . . . . 64.3(6) ?
O1A C7A C8A N1A . . . . 65.9(7) ?
C6A C7A C8A N1A . . . . -115.1(5) ?
N1A C9A C10A C15A . . . . -86.2(6) ?
C16A C9A C10A C15A . . . . 149.3(5) ?
N1A C9A C10A C11A . . . . 96.2(6) ?
C16A C9A C10A C11A . . . . -28.3(7) ?
C15A C10A C11A C12A . . . . -1.2(8) ?
C9A C10A C11A C12A . . . . 176.5(5) ?
C10A C11A C12A C13A . . . . 0.9(9) ?
C11A C12A C13A C14A . . . . 0.0(10) ?
C12A C13A C14A C15A . . . . -0.5(11) ?
C13A C14A C15A C10A . . . . 0.2(10) ?
C11A C10A C15A C14A . . . . 0.7(9) ?
C9A C10A C15A C14A . . . . -177.0(6) ?
O2A C8A N1A C9A . . . . -4.5(8) ?
C7A C8A N1A C9A . . . . 174.8(4) ?
C10A C9A N1A C8A . . . . 118.2(5) ?
C16A C9A N1A C8A . . . . -115.4(6) ?
C6B C1B C2B C3B . . . . 0.6(8) ?
C1B C2B C3B C4B . . . . 0.6(10) ?
C2B C3B C4B C5B . . . . -2.2(11) ?
C3B C4B C5B C6B . . . . 2.6(11) ?
C4B C5B C6B C1B . . . . -1.3(9) ?
C4B C5B C6B C7B . . . . 177.6(6) ?
C2B C1B C6B C5B . . . . -0.3(7) ?
C2B C1B C6B C7B . . . . -179.1(5) ?
C5B C6B C7B O1B . . . . 9.9(8) ?
C1B C6B C7B O1B . . . . -171.2(6) ?
C5B C6B C7B C8B . . . . -164.0(5) ?
C1B C6B C7B C8B . . . . 14.9(6) ?
O1B C7B C8B O2B . . . . -80.3(7) ?
C6B C7B C8B O2B . . . . 93.8(6) ?
O1B C7B C8B N1B . . . . 99.3(6) ?
C6B C7B C8B N1B . . . . -86.6(5) ?
N1B C9B C10B C11B . . . . 37.6(7) ?
C16B C9B C10B C11B . . . . -85.9(7) ?
N1B C9B C10B C15B . . . . -144.5(5) ?
C16B C9B C10B C15B . . . . 92.0(6) ?
C15B C10B C11B C12B . . . . -2.2(8) ?
C9B C10B C11B C12B . . . . 175.7(5) ?
C10B C11B C12B C13B . . . . 1.8(10) ?
C11B C12B C13B C14B . . . . -0.8(11) ?
C12B C13B C14B C15B . . . . 0.3(11) ?
C13B C14B C15B C10B . . . . -0.9(11) ?
C11B C10B C15B C14B . . . . 1.8(9) ?
C9B C10B C15B C14B . . . . -176.2(6) ?
O2B C8B N1B C9B . . . . -3.7(8) ?
C7B C8B N1B C9B . . . . 176.7(4) ?
C10B C9B N1B C8B . . . . 98.7(5) ?
C16B C9B N1B C8B . . . . -136.7(5) ?
