#------------------------------------------------------------------------------
#$Date: 2020-07-08 08:12:08 +0300 (Wed, 08 Jul 2020) $
#$Revision: 254112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243478.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_2243478
loop_
_publ_author_name
'Flores Manuel, Fermin'
'Sosa Rivadeneyra, Martha'
'Bernès, Sylvain'
_publ_section_title
;
 One molecule, three crystal structures: conformational trimorphism of
 N-[(1S)-1-phenylethyl]benzamide
;
_journal_coeditor_code           YK2134
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1229
_journal_page_last               1233
_journal_paper_doi               10.1107/S2056989020008877
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C15 H15 N O'
_chemical_formula_moiety         'C15 H15 N O'
_chemical_formula_sum            'C15 H15 N O'
_chemical_formula_weight         225.28
_chemical_name_systematic
;
N-[(1S)-1-Phenylethyl]benzamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.2133(3)
_cell_length_b                   18.3625(12)
_cell_length_c                   26.0799(19)
_cell_measurement_reflns_used    15625
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.47
_cell_volume                     2496.6(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2019)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46311
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.998
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2019)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.102
_refine_ls_extinction_coef       0.0132(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                2319
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yk2134sup1.cif
_cod_data_source_block           III
_cod_database_code               2243478
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1A 0.4387(3) 0.69302(12) 0.38661(8) 0.0630(6) Uani d 1 . .
N N1A 0.0203(5) 0.70377(15) 0.36724(11) 0.0568(8) Uani d 1 . .
H H1A -0.136(5) 0.6967(16) 0.3772(11) 0.068 Uiso d 1 . .
C C1A -0.1440(6) 0.70880(18) 0.27970(13) 0.0720(10) Uani d 1 . .
H H1AA -0.143954 0.656603 0.277663 0.108 Uiso calc 1 . .
H H1AB -0.112684 0.728890 0.246299 0.108 Uiso calc 1 . .
H H1AC -0.307634 0.725268 0.291994 0.108 Uiso calc 1 . .
C C2A 0.0663(6) 0.73371(17) 0.31654(13) 0.0588(9) Uani d 1 . .
H H2A 0.229586 0.713993 0.304120 0.071 Uiso calc 1 . .
C C3A 0.0901(5) 0.81724(18) 0.31768(13) 0.0557(9) Uani d 1 . .
C C4A -0.0701(7) 0.8593(2) 0.34610(15) 0.0764(11) Uani d 1 . .
H H4A -0.195949 0.837185 0.366024 0.092 Uiso calc 1 . .
C C5A -0.0493(8) 0.9346(2) 0.34597(15) 0.0847(12) Uani d 1 . .
H H5A -0.160183 0.962224 0.366004 0.102 Uiso calc 1 . .
C C6A 0.1311(7) 0.9684(2) 0.31689(16) 0.0800(11) Uani d 1 . .
H H6A 0.143867 1.018943 0.316643 0.096 Uiso calc 1 . .
C C7A 0.2924(7) 0.9271(2) 0.28823(16) 0.0868(13) Uani d 1 . .
H H7A 0.417606 0.949590 0.268377 0.104 Uiso calc 1 . .
C C8A 0.2729(6) 0.8514(2) 0.28814(14) 0.0772(11) Uani d 1 . .
H H8A 0.383777 0.823801 0.268047 0.093 Uiso calc 1 . .
C C9A 0.2110(6) 0.68623(16) 0.39947(13) 0.0526(9) Uani d 1 . .
C C10A 0.1348(5) 0.65628(17) 0.45033(12) 0.0498(8) Uani d 1 . .
C C11A 0.2833(6) 0.60179(19) 0.47200(15) 0.0702(10) Uani d 1 . .
H H11A 0.428210 0.584939 0.454929 0.084 Uiso calc 1 . .
C C12A 0.2167(7) 0.5726(2) 0.51869(16) 0.0845(12) Uani d 1 . .
H H12A 0.314346 0.535028 0.532549 0.101 Uiso calc 1 . .
C C13A 0.0064(7) 0.5985(2) 0.54520(14) 0.0759(11) Uani d 1 . .
H H13A -0.036474 0.578974 0.576969 0.091 Uiso calc 1 . .
C C14A -0.1383(6) 0.6530(2) 0.52434(15) 0.0712(10) Uani d 1 . .
H H14A -0.279492 0.670892 0.542129 0.085 Uiso calc 1 . .
C C15A -0.0758(6) 0.68183(17) 0.47688(14) 0.0620(9) Uani d 1 . .
H H15A -0.176383 0.718594 0.462823 0.074 Uiso calc 1 . .
O O1B 0.9295(3) 0.77969(11) 0.14990(9) 0.0670(7) Uani d 1 . .
N N1B 0.5075(5) 0.75516(14) 0.14882(12) 0.0616(8) Uani d 1 . .
H H1B 0.354(5) 0.7718(16) 0.1493(12) 0.074 Uiso d 1 . .
C C1B 0.3496(6) 0.63517(17) 0.17383(14) 0.0746(11) Uani d 1 . .
H H1BA 0.384355 0.646314 0.209113 0.112 Uiso calc 1 . .
H H1BB 0.370027 0.583818 0.168261 0.112 Uiso calc 1 . .
H H1BC 0.176985 0.649170 0.165628 0.112 Uiso calc 1 . .
C C2B 0.5365(6) 0.67688(16) 0.13957(14) 0.0601(9) Uani d 1 . .
H H2B 0.710627 0.663219 0.149944 0.072 Uiso calc 1 . .
C C3B 0.5075(6) 0.65798(17) 0.08365(14) 0.0558(8) Uani d 1 . .
C C4B 0.3156(7) 0.6867(2) 0.05320(17) 0.0809(12) Uani d 1 . .
H H4B 0.201052 0.719768 0.067555 0.097 Uiso calc 1 . .
C C5B 0.2882(7) 0.6682(2) 0.00274(18) 0.0905(13) Uani d 1 . .
H H5B 0.156648 0.688641 -0.016579 0.109 Uiso calc 1 . .
C C6B 0.4541(8) 0.6197(2) -0.01948(17) 0.0871(12) Uani d 1 . .
H H6B 0.436818 0.607068 -0.053830 0.105 Uiso calc 1 . .
C C7B 0.6442(8) 0.5905(2) 0.00953(19) 0.0933(13) Uani d 1 . .
H H7B 0.756746 0.557102 -0.005069 0.112 Uiso calc 1 . .
C C8B 0.6727(7) 0.60959(19) 0.06030(16) 0.0787(11) Uani d 1 . .
H H8B 0.806240 0.589440 0.079221 0.094 Uiso calc 1 . .
C C9B 0.7071(6) 0.80071(17) 0.15121(12) 0.0534(8) Uani d 1 . .
C C10B 0.6444(6) 0.88026(17) 0.15614(13) 0.0548(9) Uani d 1 . .
C C11B 0.8059(7) 0.92343(19) 0.18443(15) 0.0763(11) Uani d 1 . .
H H11B 0.948339 0.902977 0.200342 0.092 Uiso calc 1 . .
C C12B 0.7580(9) 0.9974(2) 0.18947(18) 0.0956(14) Uani d 1 . .
H H12B 0.864493 1.026153 0.209710 0.115 Uiso calc 1 . .
C C13B 0.5537(9) 1.0280(2) 0.16455(18) 0.0940(15) Uani d 1 . .
H H13B 0.523360 1.077740 0.167155 0.113 Uiso calc 1 . .
C C14B 0.3948(8) 0.9854(2) 0.13589(18) 0.0943(14) Uani d 1 . .
H H14B 0.256023 1.006218 0.118964 0.113 Uiso calc 1 . .
C C15B 0.4386(6) 0.91134(19) 0.13184(15) 0.0718(11) Uani d 1 . .
H H15B 0.328058 0.882535 0.112564 0.086 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 5 0.0387
1 -3 -3 0.0393
1 4 3 0.1372
0 4 3 0.1165
-2 -7 -4 0.1353
0 2 -5 0.1140
0 -3 5 0.1306
1 3 5 0.1307
-1 -4 -3 0.1388
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
C9A N1A C2A . . 122.6(3) ?
C9A N1A H1A . . 118(2) ?
C2A N1A H1A . . 119(2) ?
C2A C1A H1AA . . 109.5 ?
C2A C1A H1AB . . 109.5 ?
H1AA C1A H1AB . . 109.5 ?
C2A C1A H1AC . . 109.5 ?
H1AA C1A H1AC . . 109.5 ?
H1AB C1A H1AC . . 109.5 ?
N1A C2A C1A . . 109.9(3) ?
N1A C2A C3A . . 111.9(3) ?
C1A C2A C3A . . 111.6(3) ?
N1A C2A H2A . . 107.7 ?
C1A C2A H2A . . 107.7 ?
C3A C2A H2A . . 107.7 ?
C4A C3A C8A . . 118.2(3) ?
C4A C3A C2A . . 121.8(3) ?
C8A C3A C2A . . 119.9(3) ?
C3A C4A C5A . . 121.2(3) ?
C3A C4A H4A . . 119.4 ?
C5A C4A H4A . . 119.4 ?
C6A C5A C4A . . 120.8(4) ?
C6A C5A H5A . . 119.6 ?
C4A C5A H5A . . 119.6 ?
C7A C6A C5A . . 118.7(4) ?
C7A C6A H6A . . 120.6 ?
C5A C6A H6A . . 120.6 ?
C6A C7A C8A . . 120.9(4) ?
C6A C7A H7A . . 119.6 ?
C8A C7A H7A . . 119.6 ?
C3A C8A C7A . . 120.2(4) ?
C3A C8A H8A . . 119.9 ?
C7A C8A H8A . . 119.9 ?
O1A C9A N1A . . 121.1(3) ?
O1A C9A C10A . . 122.2(3) ?
N1A C9A C10A . . 116.7(3) ?
C15A C10A C11A . . 119.0(3) ?
C15A C10A C9A . . 122.2(3) ?
C11A C10A C9A . . 118.7(3) ?
C12A C11A C10A . . 120.1(3) ?
C12A C11A H11A . . 119.9 ?
C10A C11A H11A . . 119.9 ?
C11A C12A C13A . . 120.6(4) ?
C11A C12A H12A . . 119.7 ?
C13A C12A H12A . . 119.7 ?
C14A C13A C12A . . 119.4(4) ?
C14A C13A H13A . . 120.3 ?
C12A C13A H13A . . 120.3 ?
C13A C14A C15A . . 120.4(3) ?
C13A C14A H14A . . 119.8 ?
C15A C14A H14A . . 119.8 ?
C10A C15A C14A . . 120.4(3) ?
C10A C15A H15A . . 119.8 ?
C14A C15A H15A . . 119.8 ?
C9B N1B C2B . . 122.8(2) ?
C9B N1B H1B . . 120(2) ?
C2B N1B H1B . . 117(2) ?
C2B C1B H1BA . . 109.5 ?
C2B C1B H1BB . . 109.5 ?
H1BA C1B H1BB . . 109.5 ?
C2B C1B H1BC . . 109.5 ?
H1BA C1B H1BC . . 109.5 ?
H1BB C1B H1BC . . 109.5 ?
N1B C2B C3B . . 112.0(3) ?
N1B C2B C1B . . 109.3(3) ?
C3B C2B C1B . . 112.7(3) ?
N1B C2B H2B . . 107.5 ?
C3B C2B H2B . . 107.5 ?
C1B C2B H2B . . 107.5 ?
C8B C3B C4B . . 116.4(4) ?
C8B C3B C2B . . 120.9(3) ?
C4B C3B C2B . . 122.7(3) ?
C5B C4B C3B . . 122.3(4) ?
C5B C4B H4B . . 118.9 ?
C3B C4B H4B . . 118.9 ?
C4B C5B C6B . . 120.2(4) ?
C4B C5B H5B . . 119.9 ?
C6B C5B H5B . . 119.9 ?
C7B C6B C5B . . 118.8(4) ?
C7B C6B H6B . . 120.6 ?
C5B C6B H6B . . 120.6 ?
C6B C7B C8B . . 120.9(4) ?
C6B C7B H7B . . 119.5 ?
C8B C7B H7B . . 119.5 ?
C7B C8B C3B . . 121.4(4) ?
C7B C8B H8B . . 119.3 ?
C3B C8B H8B . . 119.3 ?
O1B C9B N1B . . 122.6(3) ?
O1B C9B C10B . . 121.0(3) ?
N1B C9B C10B . . 116.3(3) ?
C15B C10B C11B . . 119.2(3) ?
C15B C10B C9B . . 122.4(3) ?
C11B C10B C9B . . 118.3(3) ?
C10B C11B C12B . . 120.4(4) ?
C10B C11B H11B . . 119.8 ?
C12B C11B H11B . . 119.8 ?
C13B C12B C11B . . 119.8(4) ?
C13B C12B H12B . . 120.1 ?
C11B C12B H12B . . 120.1 ?
C14B C13B C12B . . 119.9(4) ?
C14B C13B H13B . . 120.0 ?
C12B C13B H13B . . 120.0 ?
C13B C14B C15B . . 120.4(4) ?
C13B C14B H14B . . 119.8 ?
C15B C14B H14B . . 119.8 ?
C10B C15B C14B . . 120.2(4) ?
C10B C15B H15B . . 119.9 ?
C14B C15B H15B . . 119.9 ?
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
O1A C9A . 1.240(3) ?
N1A C9A . 1.341(4) ?
N1A C2A . 1.452(4) ?
N1A H1A . 0.87(3) ?
C1A C2A . 1.528(4) ?
C1A H1AA . 0.9600 ?
C1A H1AB . 0.9600 ?
C1A H1AC . 0.9600 ?
C2A C3A . 1.539(4) ?
C2A H2A . 0.9800 ?
C3A C4A . 1.357(4) ?
C3A C8A . 1.376(4) ?
C4A C5A . 1.387(4) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.359(5) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.357(5) ?
C6A H6A . 0.9300 ?
C7A C8A . 1.395(4) ?
C7A H7A . 0.9300 ?
C8A H8A . 0.9300 ?
C9A C10A . 1.490(4) ?
C10A C15A . 1.380(4) ?
C10A C11A . 1.386(4) ?
C11A C12A . 1.375(5) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.381(4) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.367(4) ?
C13A H13A . 0.9300 ?
C14A C15A . 1.385(4) ?
C14A H14A . 0.9300 ?
C15A H15A . 0.9300 ?
O1B C9B . 1.223(3) ?
N1B C9B . 1.336(3) ?
N1B C2B . 1.465(4) ?
N1B H1B . 0.85(3) ?
C1B C2B . 1.528(4) ?
C1B H1BA . 0.9600 ?
C1B H1BB . 0.9600 ?
C1B H1BC . 0.9600 ?
C2B C3B . 1.507(4) ?
C2B H2B . 0.9800 ?
C3B C8B . 1.379(4) ?
C3B C4B . 1.382(4) ?
C4B C5B . 1.367(5) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.370(5) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.357(5) ?
C6B H6B . 0.9300 ?
C7B C8B . 1.378(5) ?
C7B H7B . 0.9300 ?
C8B H8B . 0.9300 ?
C9B C10B . 1.502(4) ?
C10B C15B . 1.370(4) ?
C10B C11B . 1.372(4) ?
C11B C12B . 1.388(4) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.368(5) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.363(5) ?
C13B H13B . 0.9300 ?
C14B C15B . 1.382(4) ?
C14B H14B . 0.9300 ?
C15B H15B . 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
N1A H1A O1A 1_455 0.87(3) 2.23(3) 3.080(3) 167(3) yes
N1B H1B O1B 1_455 0.85(3) 2.22(3) 3.047(3) 163(3) 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
C9A N1A C2A C1A . . . . 147.9(3) ?
C9A N1A C2A C3A . . . . -87.5(3) ?
N1A C2A C3A C4A . . . . -42.5(4) ?
C1A C2A C3A C4A . . . . 81.1(4) ?
N1A C2A C3A C8A . . . . 139.4(3) ?
C1A C2A C3A C8A . . . . -97.0(3) ?
C8A C3A C4A C5A . . . . -0.7(5) ?
C2A C3A C4A C5A . . . . -178.8(3) ?
C3A C4A C5A C6A . . . . 0.6(6) ?
C4A C5A C6A C7A . . . . -0.5(6) ?
C5A C6A C7A C8A . . . . 0.5(6) ?
C4A C3A C8A C7A . . . . 0.7(5) ?
C2A C3A C8A C7A . . . . 178.8(3) ?
C6A C7A C8A C3A . . . . -0.6(6) ?
C2A N1A C9A O1A . . . . -2.1(5) ?
C2A N1A C9A C10A . . . . 179.8(3) ?
O1A C9A C10A C15A . . . . 144.0(3) ?
N1A C9A C10A C15A . . . . -37.9(4) ?
O1A C9A C10A C11A . . . . -34.9(4) ?
N1A C9A C10A C11A . . . . 143.2(3) ?
C15A C10A C11A C12A . . . . 1.6(5) ?
C9A C10A C11A C12A . . . . -179.4(3) ?
C10A C11A C12A C13A . . . . -1.9(5) ?
C11A C12A C13A C14A . . . . 0.8(5) ?
C12A C13A C14A C15A . . . . 0.4(5) ?
C11A C10A C15A C14A . . . . -0.4(5) ?
C9A C10A C15A C14A . . . . -179.3(3) ?
C13A C14A C15A C10A . . . . -0.7(5) ?
C9B N1B C2B C3B . . . . -94.7(4) ?
C9B N1B C2B C1B . . . . 139.6(3) ?
N1B C2B C3B C8B . . . . 136.4(3) ?
C1B C2B C3B C8B . . . . -99.8(3) ?
N1B C2B C3B C4B . . . . -44.4(4) ?
C1B C2B C3B C4B . . . . 79.3(4) ?
C8B C3B C4B C5B . . . . 0.4(5) ?
C2B C3B C4B C5B . . . . -178.8(3) ?
C3B C4B C5B C6B . . . . -0.1(6) ?
C4B C5B C6B C7B . . . . 0.2(6) ?
C5B C6B C7B C8B . . . . -0.7(6) ?
C6B C7B C8B C3B . . . . 1.1(6) ?
C4B C3B C8B C7B . . . . -0.9(5) ?
C2B C3B C8B C7B . . . . 178.3(3) ?
C2B N1B C9B O1B . . . . -5.9(5) ?
C2B N1B C9B C10B . . . . 174.6(3) ?
O1B C9B C10B C15B . . . . 143.9(3) ?
N1B C9B C10B C15B . . . . -36.6(4) ?
O1B C9B C10B C11B . . . . -33.5(5) ?
N1B C9B C10B C11B . . . . 146.0(3) ?
C15B C10B C11B C12B . . . . 1.6(5) ?
C9B C10B C11B C12B . . . . 179.1(3) ?
C10B C11B C12B C13B . . . . -2.4(6) ?
C11B C12B C13B C14B . . . . 1.5(7) ?
C12B C13B C14B C15B . . . . 0.0(6) ?
C11B C10B C15B C14B . . . . 0.0(5) ?
C9B C10B C15B C14B . . . . -177.4(3) ?
C13B C14B C15B C10B . . . . -0.8(6) ?

_cod_database_fobs_code 2243478
