#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/86/2208643.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_2208643
loop_
_publ_author_name
'Xin-Xiang Luo'
'Zi-Xing Shan'
_publ_section_title
;
 3-(2,6-Dichlorophenyl)-3-hydroxy-1-phenylpropan-1-one
;
_journal_coeditor_code           JH6037
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1197
_journal_page_last               o1198
_journal_paper_doi               10.1107/S1600536806006520
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H12 Cl2 O2'
_chemical_formula_moiety         'C15 H12 Cl2 O2'
_chemical_formula_sum            'C15 H12 Cl2 O2'
_chemical_formula_weight         295.15
_chemical_melting_point          4E2(4)
_chemical_name_systematic
;
3-(2,6-dichlorophenyl)-3-hydroxy-1-phenylpropan-1-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2952(14)
_cell_length_b                   11.5678(10)
_cell_length_c                   14.6687(12)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.26
_cell_volume                     2702.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16721
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.405
_refine_ls_extinction_coef       0.0100(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+1.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4449
_reflns_number_total             6171
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jh6037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208643
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
Cl Cl3 0.25441(4) 0.94861(6) 0.41165(5) 0.0611(2) Uani d . 1
Cl Cl4 0.21452(5) 0.78455(7) 0.05536(5) 0.0677(2) Uani d . 1
Cl Cl2 0.93200(5) 0.72977(8) 0.57212(5) 0.0727(2) Uani d . 1
Cl Cl1 0.88389(5) 0.50777(7) 0.88542(5) 0.0745(2) Uani d . 1
C C1 0.90905(14) 0.62182(19) 0.73055(15) 0.0433(5) Uani d . 1
C C2 0.95900(15) 0.6963(2) 0.69037(17) 0.0478(5) Uani d . 1
C C6 0.93872(15) 0.6005(2) 0.82568(16) 0.0495(6) Uani d . 1
C C5 1.01105(18) 0.6505(3) 0.8767(2) 0.0614(7) Uani d . 1
C C3 1.03130(16) 0.7467(2) 0.7406(2) 0.0583(7) Uani d . 1
C C4 1.05665(18) 0.7234(3) 0.8335(2) 0.0653(8) Uani d . 1
C C7 0.60033(13) 0.68364(19) 0.59255(15) 0.0420(5) Uani d . 1
C C8 0.60720(16) 0.8032(2) 0.59746(19) 0.0526(6) Uani d . 1
C C12 0.52106(16) 0.6345(3) 0.57056(18) 0.0556(6) Uani d . 1
C C10 0.45781(18) 0.8210(3) 0.5587(2) 0.0682(8) Uani d . 1
C C11 0.45038(17) 0.7027(3) 0.5534(2) 0.0666(8) Uani d . 1
C C9 0.5358(2) 0.8703(3) 0.5804(2) 0.0676(8) Uani d . 1
C C17 0.23189(13) 0.86710(17) 0.23234(15) 0.0389(4) Uani d . 1
C C16 0.20872(14) 0.94800(18) 0.29301(16) 0.0437(5) Uani d . 1
C C18 0.19059(13) 0.8782(2) 0.13941(16) 0.0447(5) Uani d . 1
C C19 0.12999(16) 0.9614(3) 0.1085(2) 0.0587(7) Uani d . 1
C C20 0.10881(18) 1.0370(3) 0.1715(2) 0.0655(8) Uani d . 1
C C21 0.14789(17) 1.0314(2) 0.2636(2) 0.0572(6) Uani d . 1
C C25 0.53958(14) 0.7414(2) 0.32460(15) 0.0440(5) Uani d . 1
C C24 0.57187(16) 0.8527(2) 0.32941(19) 0.0527(6) Uani d . 1
C C26 0.59525(17) 0.6493(3) 0.3477(2) 0.0596(7) Uani d . 1
C C23 0.65711(18) 0.8715(3) 0.3575(2) 0.0677(8) Uani d . 1
C C27 0.68029(18) 0.6690(3) 0.3761(2) 0.0723(9) Uani d . 1
C C22 0.71102(18) 0.7800(3) 0.3815(2) 0.0710(8) Uani d . 1
C C30 0.44832(14) 0.71587(19) 0.29520(16) 0.0438(5) Uani d . 1
C C29 0.38532(14) 0.8136(2) 0.28530(19) 0.0435(5) Uani d . 1
C C28 0.29524(14) 0.77119(18) 0.26312(17) 0.0424(5) Uani d . 1
C C14 0.75970(15) 0.6571(2) 0.65023(19) 0.0492(6) Uani d . 1
C C13 0.67505(14) 0.60741(19) 0.60843(16) 0.0450(5) Uani d . 1
C C15 0.82778(15) 0.5696(2) 0.67793(17) 0.0477(5) Uani d . 1
O O1 0.42389(11) 0.61682(15) 0.27974(15) 0.0662(5) Uani d . 1
O O3 0.66778(12) 0.50563(15) 0.58650(16) 0.0714(6) Uani d . 1
O O2 0.27356(13) 0.71289(17) 0.34007(16) 0.0643(5) Uani d . 1
O O4 0.84486(15) 0.5037(2) 0.60308(18) 0.0874(7) Uani d . 1
H H4 0.8020 0.4703 0.5767 0.131 Uiso calc R 1
H H8 0.6596(17) 0.840(2) 0.6078(18) 0.058(7) Uiso d . 1
H H18 0.3950(17) 0.856(3) 0.343(2) 0.063(8) Uiso d . 1
H H13 0.108(2) 0.962(3) 0.049(2) 0.073(9) Uiso d . 1
H H19 0.3955(16) 0.858(2) 0.2358(19) 0.059(8) Uiso d . 1
H H1 1.0246(19) 0.634(3) 0.936(2) 0.072(9) Uiso d . 1
H H6 0.774(2) 0.710(3) 0.602(2) 0.080(10) Uiso d . 1
H H3 1.0634(19) 0.792(3) 0.706(2) 0.072(9) Uiso d . 1
H H7 0.7571(18) 0.707(3) 0.705(2) 0.072(9) Uiso d . 1
H H15 0.1331(19) 1.079(3) 0.312(2) 0.072(9) Uiso d . 1
H H2 1.104(2) 0.753(3) 0.866(2) 0.072(9) Uiso d . 1
H H24 0.5726(19) 0.574(3) 0.346(2) 0.072(9) Uiso d . 1
H H14 0.064(2) 1.087(3) 0.149(2) 0.081(10) Uiso d . 1
H H17 0.2899(15) 0.715(2) 0.2125(18) 0.049(7) Uiso d . 1
H H20 0.5366(16) 0.910(2) 0.3139(17) 0.049(7) Uiso d . 1
H H23 0.716(2) 0.610(3) 0.390(2) 0.087(10) Uiso d . 1
H H22 0.773(2) 0.792(3) 0.397(2) 0.084(10) Uiso d . 1
H H11 0.399(2) 0.674(3) 0.539(2) 0.068(9) Uiso d . 1
H H10 0.409(2) 0.863(3) 0.547(2) 0.077(9) Uiso d . 1
H H5 0.8178(18) 0.492(3) 0.717(2) 0.074(9) Uiso d . 1
H H12 0.5172(19) 0.549(3) 0.568(2) 0.072(9) Uiso d . 1
H H9 0.543(2) 0.949(3) 0.583(2) 0.088(11) Uiso d . 1
H H21 0.6781(19) 0.948(3) 0.361(2) 0.073(9) Uiso d . 1
H H16 0.308(2) 0.667(4) 0.350(3) 0.105(14) Uiso 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 C1 C6 114.8(2) ?
C2 C1 C15 123.8(2) ?
C6 C1 C15 121.3(2) yes
C3 C2 C1 122.9(2) ?
C3 C2 Cl2 116.4(2) yes
C1 C2 Cl2 120.68(19) yes
C5 C6 C1 122.8(3) ?
C5 C6 Cl1 117.0(2) ?
C1 C6 Cl1 120.22(19) yes
C4 C5 C6 119.6(3) ?
C4 C5 H1 123(2) ?
C6 C5 H1 117(2) ?
C4 C3 C2 119.6(3) ?
C4 C3 H3 123.7(19) ?
C2 C3 H3 116.5(19) ?
C5 C4 C3 120.4(3) ?
C5 C4 H2 120(2) ?
C3 C4 H2 120(2) ?
C12 C7 C8 118.8(2) ?
C12 C7 C13 119.1(2) ?
C8 C7 C13 122.0(2) ?
C9 C8 C7 119.8(3) ?
C9 C8 H8 118.9(17) ?
C7 C8 H8 121.2(17) ?
C11 C12 C7 120.7(3) ?
C11 C12 H12 121.5(18) ?
C7 C12 H12 117.8(18) ?
C9 C10 C11 119.7(3) ?
C9 C10 H10 123(2) ?
C11 C10 H10 117(2) ?
C10 C11 C12 120.1(3) ?
C10 C11 H11 117(2) ?
C12 C11 H11 123(2) ?
C10 C9 C8 121.0(3) ?
C10 C9 H9 122(2) ?
C8 C9 H9 117(2) ?
C18 C17 C16 115.0(2) ?
C18 C17 C28 121.1(2) ?
C16 C17 C28 124.0(2) ?
C21 C16 C17 122.7(2) ?
C21 C16 Cl3 115.78(19) ?
C17 C16 Cl3 121.53(17) ?
C19 C18 C17 123.2(2) ?
C19 C18 Cl4 116.8(2) ?
C17 C18 Cl4 120.01(17) ?
C20 C19 C18 119.2(3) ?
C20 C19 H13 124(2) ?
C18 C19 H13 117(2) ?
C21 C20 C19 120.3(3) ?
C21 C20 H14 123(2) ?
C19 C20 H14 117(2) ?
C20 C21 C16 119.6(3) ?
C20 C21 H15 124.3(18) ?
C16 C21 H15 115.9(18) ?
C24 C25 C26 118.5(2) ?
C24 C25 C30 123.0(2) ?
C26 C25 C30 118.6(2) ?
C23 C24 C25 120.6(3) ?
C23 C24 H20 121.2(17) ?
C25 C24 H20 118.2(17) ?
C27 C26 C25 120.5(3) ?
C27 C26 H24 121.5(19) ?
C25 C26 H24 117.9(19) ?
C22 C23 C24 120.2(3) ?
C22 C23 H21 120.1(19) ?
C24 C23 H21 119.7(19) ?
C22 C27 C26 120.2(3) ?
C22 C27 H23 119(2) ?
C26 C27 H23 121(2) ?
C23 C22 C27 120.0(3) ?
C23 C22 H22 121(2) ?
C27 C22 H22 119(2) ?
O1 C30 C25 120.5(2) ?
O1 C30 C29 119.8(2) ?
C25 C30 C29 119.71(19) ?
C30 C29 C28 112.64(19) ?
C30 C29 H18 108.3(17) ?
C28 C29 H18 108.9(16) ?
C30 C29 H19 104.9(17) ?
C28 C29 H19 109.6(16) ?
H18 C29 H19 113(2) ?
O2 C28 C29 112.0(2) ?
O2 C28 C17 108.37(18) ?
C29 C28 C17 113.19(18) ?
O2 C28 H17 107.0(15) ?
C29 C28 H17 107.7(15) ?
C17 C28 H17 108.2(15) ?
C15 C14 C13 114.7(2) yes
C15 C14 H6 109.9(19) ?
C13 C14 H6 105.9(19) ?
C15 C14 H7 109.2(17) ?
C13 C14 H7 111.0(17) ?
H6 C14 H7 106(3) ?
O3 C13 C7 120.2(2) yes
O3 C13 C14 120.5(2) yes
C7 C13 C14 119.4(2) yes
O4 C15 C14 114.3(2) yes
O4 C15 C1 108.5(2) yes
C14 C15 C1 112.9(2) ?
O4 C15 H5 92.2(16) ?
C14 C15 H5 121.0(16) ?
C1 C15 H5 105.7(16) ?
C28 O2 H16 101(3) ?
C15 O4 H4 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl3 C16 1.742(2) ?
Cl4 C18 1.746(2) ?
Cl2 C2 1.740(2) yes
Cl1 C6 1.746(3) yes
C1 C2 1.399(3) ?
C1 C6 1.399(3) ?
C1 C15 1.511(3) yes
C2 C3 1.379(4) ?
C6 C5 1.381(4) ?
C5 C4 1.365(5) ?
C5 H1 0.87(3) ?
C3 C4 1.365(4) ?
C3 H3 0.96(3) ?
C4 H2 0.88(3) ?
C7 C12 1.385(3) ?
C7 C8 1.388(3) ?
C7 C13 1.481(3) yes
C8 C9 1.377(4) ?
C8 H8 0.93(3) ?
C12 C11 1.375(4) ?
C12 H12 0.99(3) ?
C10 C9 1.367(5) ?
C10 C11 1.374(5) ?
C10 H10 0.92(3) ?
C11 H11 0.89(3) ?
C9 H9 0.92(4) ?
C17 C18 1.392(3) ?
C17 C16 1.397(3) ?
C17 C28 1.517(3) ?
C16 C21 1.385(3) ?
C18 C19 1.384(3) ?
C19 C20 1.369(4) ?
C19 H13 0.87(3) ?
C20 C21 1.367(4) ?
C20 H14 0.93(3) ?
C21 H15 0.97(3) ?
C25 C24 1.387(4) ?
C25 C26 1.394(3) ?
C25 C30 1.488(3) ?
C24 C23 1.380(4) ?
C24 H20 0.88(3) ?
C26 C27 1.379(4) ?
C26 H24 0.95(3) ?
C23 C22 1.373(5) ?
C23 H21 0.94(3) ?
C27 C22 1.374(5) ?
C27 H23 0.89(4) ?
C22 H22 1.00(3) ?
C30 O1 1.218(3) ?
C30 C29 1.513(3) ?
C29 C28 1.516(3) ?
C29 H18 0.97(3) ?
C29 H19 0.93(3) ?
C28 O2 1.422(3) ?
C28 H17 0.97(3) ?
C14 C15 1.493(3) yes
C14 C13 1.500(3) yes
C14 H6 1.00(3) ?
C14 H7 1.01(3) ?
C13 O3 1.220(3) yes
C15 O4 1.412(3) yes
C15 H5 1.10(3) ?
O2 H16 0.77(4) ?
O4 H4 0.8200 ?
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
O4 H4 O3 . 0.82 2.26 2.844(3) 129
O2 H16 O1 . 0.77(4) 2.41(4) 2.990(3) 134(4)
O4 H4 Cl4 2_645 0.82 2.87 3.437(2) 128
O2 H16 O3 3_666 0.77(4) 2.20(4) 2.833(3) 141(4)
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
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.0(3) ?
C15 C1 C2 C3 177.4(2) ?
C6 C1 C2 Cl2 178.83(16) yes
C15 C1 C2 Cl2 -2.8(3) ?
C2 C1 C6 C5 0.9(3) ?
C15 C1 C6 C5 -177.4(2) ?
C2 C1 C6 Cl1 -179.19(17) ?
C15 C1 C6 Cl1 2.4(3) ?
C1 C6 C5 C4 -0.4(4) ?
Cl1 C6 C5 C4 179.8(2) ?
C1 C2 C3 C4 0.4(4) ?
Cl2 C2 C3 C4 -179.4(2) ?
C6 C5 C4 C3 -0.3(4) ?
C2 C3 C4 C5 0.2(4) ?
C12 C7 C8 C9 -0.1(4) ?
C13 C7 C8 C9 178.8(2) ?
C8 C7 C12 C11 0.3(4) ?
C13 C7 C12 C11 -178.6(2) ?
C9 C10 C11 C12 0.4(5) ?
C7 C12 C11 C10 -0.5(4) ?
C11 C10 C9 C8 -0.2(5) ?
C7 C8 C9 C10 0.0(5) ?
C18 C17 C16 C21 1.4(3) ?
C28 C17 C16 C21 -177.0(2) ?
C18 C17 C16 Cl3 -179.34(16) ?
C28 C17 C16 Cl3 2.3(3) ?
C16 C17 C18 C19 -1.0(3) ?
C28 C17 C18 C19 177.4(2) ?
C16 C17 C18 Cl4 178.90(16) ?
C28 C17 C18 Cl4 -2.7(3) ?
C17 C18 C19 C20 0.0(4) ?
Cl4 C18 C19 C20 -180.0(2) ?
C18 C19 C20 C21 0.8(4) ?
C19 C20 C21 C16 -0.5(4) ?
C17 C16 C21 C20 -0.7(4) ?
Cl3 C16 C21 C20 180.0(2) ?
C26 C25 C24 C23 -0.7(4) ?
C30 C25 C24 C23 179.7(2) ?
C24 C25 C26 C27 1.0(4) ?
C30 C25 C26 C27 -179.4(3) ?
C25 C24 C23 C22 -0.3(4) ?
C25 C26 C27 C22 -0.3(5) ?
C24 C23 C22 C27 1.0(5) ?
C26 C27 C22 C23 -0.7(5) ?
C24 C25 C30 O1 169.9(2) ?
C26 C25 C30 O1 -9.6(3) ?
C24 C25 C30 C29 -10.7(3) ?
C26 C25 C30 C29 169.8(2) ?
O1 C30 C29 C28 4.4(3) ?
C25 C30 C29 C28 -175.0(2) ?
C30 C29 C28 O2 69.7(3) ?
C30 C29 C28 C17 -167.4(2) ?
C18 C17 C28 O2 -128.7(2) ?
C16 C17 C28 O2 49.6(3) ?
C18 C17 C28 C29 106.4(2) ?
C16 C17 C28 C29 -75.3(3) ?
C12 C7 C13 O3 12.9(4) yes
C8 C7 C13 O3 -166.0(3) yes
C12 C7 C13 C14 -168.1(2) ?
C8 C7 C13 C14 13.0(3) ?
C15 C14 C13 O3 -10.9(4) ?
C15 C14 C13 C7 170.1(2) ?
C13 C14 C15 O4 62.6(3) yes
C13 C14 C15 C1 -172.7(2) ?
C2 C1 C15 O4 59.5(3) yes
C6 C1 C15 O4 -122.3(2) yes
C2 C1 C15 C14 -68.3(3) ?
C6 C1 C15 C14 110.0(3) ?
