#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/25/2222533.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_2222533
loop_
_publ_author_name
'Tang, Si-Ping'
'Kuang, Dai-Zhi'
'Feng, Yong-Lan'
'Chen, Man-Sheng'
'Li, Wei'
_publ_section_title
;
 1-(2-Naphthyl)-3-phenylprop-2-en-1-one
;
_journal_coeditor_code           AT2828
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1785
_journal_paper_doi               10.1107/S1600536809025483
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H14 O'
_chemical_formula_moiety         'C19 H14 O'
_chemical_formula_sum            'C19 H14 O'
_chemical_formula_weight         258.30
_chemical_name_systematic
;
1-(2-Naphthyl)-3-phenylprop-2-en-1-one
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                98.746(2)
_cell_angle_beta                 91.222(2)
_cell_angle_gamma                105.7640(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5878(8)
_cell_length_b                   9.6111(8)
_cell_length_c                   15.5358(13)
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.23
_cell_volume                     1358.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10623
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0556
_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)+(0.0943P)²+0.07P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3483
_reflns_number_total             5271
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2828.cif
_cod_data_source_block           I
_cod_database_code               2222533
_cod_database_fobs_code          2222533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 C1 0.55561(16) 0.34700(16) 0.30964(10) 0.0513(4) Uani d . 1 . .
H H1 0.6529 0.3967 0.3072 0.062 Uiso calc R 1 . .
C C2 0.50388(16) 0.31927(16) 0.38862(10) 0.0512(4) Uani d . 1 . .
C C3 0.35522(17) 0.24451(16) 0.39193(11) 0.0564(4) Uani d . 1 . .
H H3 0.3193 0.2228 0.4449 0.068 Uiso calc R 1 . .
C C4 0.26443(17) 0.20422(17) 0.31847(11) 0.0569(4) Uani d . 1 . .
H H4 0.1666 0.1581 0.3224 0.068 Uiso calc R 1 . .
C C5 0.31541(16) 0.23088(15) 0.23681(10) 0.0492(4) Uani d . 1 . .
C C6 0.22432(18) 0.18909(17) 0.15896(12) 0.0617(4) Uani d . 1 . .
H H6 0.1260 0.1428 0.1611 0.074 Uiso calc R 1 . .
C C7 0.2783(2) 0.2156(2) 0.08125(12) 0.0730(5) Uani d . 1 . .
H H7 0.2168 0.1879 0.0308 0.088 Uiso calc R 1 . .
C C8 0.4258(2) 0.2841(2) 0.07654(12) 0.0735(5) Uani d . 1 . .
H H8 0.4618 0.3014 0.0229 0.088 Uiso calc R 1 . .
C C9 0.51710(19) 0.32576(18) 0.14943(11) 0.0634(5) Uani d . 1 . .
H H9 0.6152 0.3705 0.1451 0.076 Uiso calc R 1 . .
C C10 0.46492(16) 0.30194(15) 0.23190(10) 0.0493(4) Uani d . 1 . .
C C11 0.60363(17) 0.37413(17) 0.46910(11) 0.0556(4) Uani d . 1 . .
C C12 0.57387(18) 0.29557(18) 0.54382(11) 0.0598(4) Uani d . 1 . .
H H12 0.5089 0.2024 0.5359 0.072 Uiso calc R 1 . .
C C13 0.63803(17) 0.35515(17) 0.62227(11) 0.0548(4) Uani d . 1 . .
H H13 0.6999 0.4496 0.6276 0.066 Uiso calc R 1 . .
C C14 0.62209(15) 0.28857(16) 0.70127(11) 0.0510(4) Uani d . 1 . .
C C15 0.67187(17) 0.37583(18) 0.78179(11) 0.0581(4) Uani d . 1 . .
H H15 0.7170 0.4753 0.7845 0.070 Uiso calc R 1 . .
C C16 0.65513(19) 0.3166(2) 0.85796(12) 0.0693(5) Uani d . 1 . .
H H16 0.6880 0.3765 0.9114 0.083 Uiso calc R 1 . .
C C17 0.59008(19) 0.1694(2) 0.85492(13) 0.0728(5) Uani d . 1 . .
H H17 0.5791 0.1297 0.9062 0.087 Uiso calc R 1 . .
C C18 0.54137(18) 0.08120(19) 0.77577(13) 0.0678(5) Uani d . 1 . .
H H18 0.4979 -0.0184 0.7737 0.081 Uiso calc R 1 . .
C C19 0.55654(17) 0.13930(17) 0.69964(12) 0.0596(4) Uani d . 1 . .
H H19 0.5228 0.0785 0.6466 0.071 Uiso calc R 1 . .
C C20 0.17274(16) 0.87506(16) 0.70822(10) 0.0511(4) Uani d . 1 . .
H H20 0.2253 0.9728 0.7122 0.061 Uiso calc R 1 . .
C C21 0.11862(16) 0.79474(16) 0.62779(10) 0.0522(4) Uani d . 1 . .
C C22 0.03921(17) 0.64537(17) 0.62222(11) 0.0590(4) Uani d . 1 . .
H H22 0.0000 0.5909 0.5682 0.071 Uiso calc R 1 . .
C C23 0.01976(17) 0.58105(17) 0.69474(11) 0.0592(4) Uani d . 1 . .
H H23 -0.0299 0.4822 0.6894 0.071 Uiso calc R 1 . .
C C24 0.07335(16) 0.66125(16) 0.77786(11) 0.0509(4) Uani d . 1 . .
C C25 0.05131(18) 0.59894(18) 0.85505(12) 0.0639(5) Uani d . 1 . .
H H25 0.0025 0.5001 0.8513 0.077 Uiso calc R 1 . .
C C26 0.10026(19) 0.6810(2) 0.93437(12) 0.0701(5) Uani d . 1 . .
H H26 0.0844 0.6380 0.9843 0.084 Uiso calc R 1 . .
C C27 0.17445(19) 0.8298(2) 0.94162(12) 0.0675(5) Uani d . 1 . .
H H27 0.2066 0.8853 0.9964 0.081 Uiso calc R 1 . .
C C28 0.19983(17) 0.89384(17) 0.86894(11) 0.0584(4) Uani d . 1 . .
H H28 0.2505 0.9925 0.8745 0.070 Uiso calc R 1 . .
C C29 0.15019(15) 0.81224(16) 0.78502(10) 0.0489(4) Uani d . 1 . .
C C30 0.14645(18) 0.86629(18) 0.54882(11) 0.0586(4) Uani d . 1 . .
C C31 0.04008(18) 0.80888(19) 0.47213(11) 0.0641(5) Uani d . 1 . .
H H31 -0.0495 0.7444 0.4786 0.077 Uiso calc R 1 . .
C C32 0.06982(18) 0.84735(17) 0.39480(11) 0.0570(4) Uani d . 1 . .
H H32 0.1619 0.9090 0.3907 0.068 Uiso calc R 1 . .
C C33 -0.02592(17) 0.80371(16) 0.31523(10) 0.0519(4) Uani d . 1 . .
C C34 0.03151(18) 0.83379(17) 0.23635(11) 0.0590(4) Uani d . 1 . .
H H34 0.1296 0.8816 0.2351 0.071 Uiso calc R 1 . .
C C35 -0.0556(2) 0.79344(19) 0.16030(12) 0.0668(5) Uani d . 1 . .
H H35 -0.0160 0.8138 0.1080 0.080 Uiso calc R 1 . .
C C36 -0.2010(2) 0.72311(18) 0.16094(12) 0.0664(5) Uani d . 1 . .
H H36 -0.2594 0.6956 0.1092 0.080 Uiso calc R 1 . .
C C37 -0.25980(18) 0.69361(17) 0.23827(12) 0.0628(5) Uani d . 1 . .
H H37 -0.3582 0.6465 0.2388 0.075 Uiso calc R 1 . .
C C38 -0.17429(17) 0.73317(17) 0.31472(11) 0.0581(4) Uani d . 1 . .
H H38 -0.2153 0.7129 0.3667 0.070 Uiso calc R 1 . .
O O1 0.70779(13) 0.48236(13) 0.47157(8) 0.0757(4) Uani d . 1 . .
O O2 0.25405(14) 0.96832(14) 0.54733(8) 0.0820(4) 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'
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
C2 C1 C10 . . 121.64(14) ?
C2 C1 H1 . . 119.2 ?
C10 C1 H1 . . 119.2 ?
C1 C2 C3 . . 118.81(14) ?
C1 C2 C11 . . 119.27(14) ?
C3 C2 C11 . . 121.86(14) ?
C4 C3 C2 . . 120.73(15) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 121.34(15) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C4 C5 C6 . . 122.83(15) ?
C4 C5 C10 . . 118.66(14) ?
C6 C5 C10 . . 118.50(15) ?
C7 C6 C5 . . 120.92(16) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C8 . . 120.41(17) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C9 C8 C7 . . 120.66(17) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 120.75(16) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C1 C10 C9 . . 122.51(14) ?
C1 C10 C5 . . 118.75(14) ?
C9 C10 C5 . . 118.74(15) ?
O1 C11 C12 . . 121.57(15) ?
O1 C11 C2 . . 119.81(15) ?
C12 C11 C2 . . 118.62(13) ?
C13 C12 C11 . . 121.17(15) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 127.04(15) ?
C12 C13 H13 . . 116.5 ?
C14 C13 H13 . . 116.5 ?
C15 C14 C19 . . 118.01(16) ?
C15 C14 C13 . . 119.50(14) ?
C19 C14 C13 . . 122.48(15) ?
C16 C15 C14 . . 120.84(16) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C17 C16 C15 . . 120.22(17) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 119.73(18) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C19 . . 120.50(16) ?
C17 C18 H18 . . 119.8 ?
C19 C18 H18 . . 119.8 ?
C18 C19 C14 . . 120.70(16) ?
C18 C19 H19 . . 119.7 ?
C14 C19 H19 . . 119.7 ?
C21 C20 C29 . . 121.38(14) ?
C21 C20 H20 . . 119.3 ?
C29 C20 H20 . . 119.3 ?
C20 C21 C22 . . 119.00(15) ?
C20 C21 C30 . . 119.14(14) ?
C22 C21 C30 . . 121.86(14) ?
C23 C22 C21 . . 120.81(15) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 121.21(14) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 122.72(14) ?
C23 C24 C29 . . 118.78(15) ?
C25 C24 C29 . . 118.49(15) ?
C26 C25 C24 . . 121.06(15) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C25 C26 C27 . . 120.53(17) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C28 C27 C26 . . 120.38(16) ?
C28 C27 H27 . . 119.8 ?
C26 C27 H27 . . 119.8 ?
C27 C28 C29 . . 120.85(15) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C20 C29 C28 . . 122.54(14) ?
C20 C29 C24 . . 118.78(14) ?
C28 C29 C24 . . 118.68(15) ?
O2 C30 C31 . . 121.21(16) ?
O2 C30 C21 . . 120.69(15) ?
C31 C30 C21 . . 118.09(14) ?
C32 C31 C30 . . 121.54(15) ?
C32 C31 H31 . . 119.2 ?
C30 C31 H31 . . 119.2 ?
C31 C32 C33 . . 127.23(15) ?
C31 C32 H32 . . 116.4 ?
C33 C32 H32 . . 116.4 ?
C34 C33 C38 . . 118.17(15) ?
C34 C33 C32 . . 119.13(14) ?
C38 C33 C32 . . 122.70(15) ?
C35 C34 C33 . . 120.51(16) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C34 C35 C36 . . 120.51(17) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C37 C36 C35 . . 119.78(17) ?
C37 C36 H36 . . 120.1 ?
C35 C36 H36 . . 120.1 ?
C38 C37 C36 . . 120.42(16) ?
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
C37 C38 C33 . . 120.61(16) ?
C37 C38 H38 . . 119.7 ?
C33 C38 H38 . . 119.7 ?
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
C1 C2 . 1.370(2) ?
C1 C10 . 1.412(2) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.417(2) ?
C2 C11 . 1.493(2) ?
C3 C4 . 1.360(2) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.404(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.415(2) ?
C5 C10 . 1.420(2) ?
C6 C7 . 1.356(2) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.397(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.356(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.414(2) ?
C9 H9 . 0.9300 ?
C11 O1 . 1.2258(18) ?
C11 C12 . 1.471(2) ?
C12 C13 . 1.325(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.460(2) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.391(2) ?
C14 C19 . 1.397(2) ?
C15 C16 . 1.383(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.375(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.376(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.377(2) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.374(2) ?
C20 C29 . 1.412(2) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.419(2) ?
C21 C30 . 1.490(2) ?
C22 C23 . 1.358(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.407(2) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.415(2) ?
C24 C29 . 1.424(2) ?
C25 C26 . 1.356(2) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.400(2) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.362(2) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.415(2) ?
C28 H28 . 0.9300 ?
C30 O2 . 1.2184(18) ?
C30 C31 . 1.485(2) ?
C31 C32 . 1.324(2) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.460(2) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.392(2) ?
C33 C38 . 1.399(2) ?
C34 C35 . 1.374(2) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.375(2) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.374(2) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.371(2) ?
C37 H37 . 0.9300 ?
C38 H38 . 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
C13 H13 O1 . 0.93 2.49 2.814(2) 100.5
C32 H32 O2 . 0.93 2.50 2.820(2) 100.6
C18 H18 Cg1 2_656 0.93 2.98 3.644 130
C15 H15 Cg2 2_666 0.93 2.94 3.642 134
C37 H37 Cg3 2_566 0.93 2.96 3.610 128
C1 H1 Cg5 2_666 0.93 2.97 3.611 127
C6 H6 Cg6 2_566 0.93 2.92 3.583 130
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
C10 C1 C2 C3 . . . . -0.5(2) ?
C10 C1 C2 C11 . . . . -177.88(13) ?
C1 C2 C3 C4 . . . . -1.7(2) ?
C11 C2 C3 C4 . . . . 175.60(14) ?
C2 C3 C4 C5 . . . . 2.1(2) ?
C3 C4 C5 C6 . . . . 179.33(14) ?
C3 C4 C5 C10 . . . . -0.3(2) ?
C4 C5 C6 C7 . . . . -179.29(15) ?
C10 C5 C6 C7 . . . . 0.3(2) ?
C5 C6 C7 C8 . . . . 0.4(3) ?
C6 C7 C8 C9 . . . . -0.3(3) ?
C7 C8 C9 C10 . . . . -0.6(3) ?
C2 C1 C10 C9 . . . . -178.13(14) ?
C2 C1 C10 C5 . . . . 2.3(2) ?
C8 C9 C10 C1 . . . . -178.34(15) ?
C8 C9 C10 C5 . . . . 1.2(2) ?
C4 C5 C10 C1 . . . . -1.9(2) ?
C6 C5 C10 C1 . . . . 178.51(13) ?
C4 C5 C10 C9 . . . . 178.52(14) ?
C6 C5 C10 C9 . . . . -1.1(2) ?
C1 C2 C11 O1 . . . . 26.3(2) ?
C3 C2 C11 O1 . . . . -150.94(16) ?
C1 C2 C11 C12 . . . . -153.52(15) ?
C3 C2 C11 C12 . . . . 29.2(2) ?
O1 C11 C12 C13 . . . . 14.7(3) ?
C2 C11 C12 C13 . . . . -165.43(15) ?
C11 C12 C13 C14 . . . . -178.11(14) ?
C12 C13 C14 C15 . . . . -166.36(16) ?
C12 C13 C14 C19 . . . . 12.8(3) ?
C19 C14 C15 C16 . . . . -0.8(2) ?
C13 C14 C15 C16 . . . . 178.42(14) ?
C14 C15 C16 C17 . . . . 0.7(3) ?
C15 C16 C17 C18 . . . . -0.1(3) ?
C16 C17 C18 C19 . . . . -0.4(3) ?
C17 C18 C19 C14 . . . . 0.3(3) ?
C15 C14 C19 C18 . . . . 0.3(2) ?
C13 C14 C19 C18 . . . . -178.88(14) ?
C29 C20 C21 C22 . . . . -0.4(2) ?
C29 C20 C21 C30 . . . . -179.62(13) ?
C20 C21 C22 C23 . . . . -1.7(2) ?
C30 C21 C22 C23 . . . . 177.56(14) ?
C21 C22 C23 C24 . . . . 2.1(3) ?
C22 C23 C24 C25 . . . . 178.04(15) ?
C22 C23 C24 C29 . . . . -0.5(2) ?
C23 C24 C25 C26 . . . . -177.69(15) ?
C29 C24 C25 C26 . . . . 0.9(2) ?
C24 C25 C26 C27 . . . . -0.2(3) ?
C25 C26 C27 C28 . . . . -0.7(3) ?
C26 C27 C28 C29 . . . . 0.9(3) ?
C21 C20 C29 C28 . . . . -177.50(14) ?
C21 C20 C29 C24 . . . . 1.9(2) ?
C27 C28 C29 C20 . . . . 179.19(14) ?
C27 C28 C29 C24 . . . . -0.2(2) ?
C23 C24 C29 C20 . . . . -1.5(2) ?
C25 C24 C29 C20 . . . . 179.91(13) ?
C23 C24 C29 C28 . . . . 177.96(14) ?
C25 C24 C29 C28 . . . . -0.7(2) ?
C20 C21 C30 O2 . . . . 27.6(2) ?
C22 C21 C30 O2 . . . . -151.59(17) ?
C20 C21 C30 C31 . . . . -152.83(15) ?
C22 C21 C30 C31 . . . . 27.9(2) ?
O2 C30 C31 C32 . . . . 12.3(3) ?
C21 C30 C31 C32 . . . . -167.26(15) ?
C30 C31 C32 C33 . . . . -177.63(15) ?
C31 C32 C33 C34 . . . . -168.95(16) ?
C31 C32 C33 C38 . . . . 11.4(3) ?
C38 C33 C34 C35 . . . . -0.7(2) ?
C32 C33 C34 C35 . . . . 179.67(15) ?
C33 C34 C35 C36 . . . . 0.2(3) ?
C34 C35 C36 C37 . . . . 0.3(3) ?
C35 C36 C37 C38 . . . . -0.3(3) ?
C36 C37 C38 C33 . . . . -0.2(3) ?
C34 C33 C38 C37 . . . . 0.7(2) ?
C32 C33 C38 C37 . . . . -179.68(14) ?
