#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/98/2229817.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_2229817
loop_
_publ_author_name
'Huang, Jian-Ying'
'Zhou, Fengyan'
_publ_section_title
;
 4,5-Bis(4-fluorophenyl)-5-hydroxy-3-(2-methylpropanoyl)-1-phenylpyrrolidin-2-one
;
_journal_coeditor_code           RZ2536
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o873
_journal_page_last               o874
_journal_paper_doi               10.1107/S1600536811008786
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H23 F2 N O3'
_chemical_formula_moiety         'C26 H23 F2 N O3'
_chemical_formula_sum            'C26 H23 F2 N O3'
_chemical_formula_weight         435.45
_chemical_name_systematic
;
4,5-Bis(4-fluorophenyl)-5-hydroxy-3-(2-methylpropanoyl)-1-phenylpyrrolidin-2-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.963(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.506(4)
_cell_length_b                   10.2180(15)
_cell_length_c                   20.554(3)
_cell_measurement_reflns_used    10716
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      1.96
_cell_volume                     4366.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker SMART CCD
;
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10716
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.178
_refine_ls_extinction_coef       0.00069(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0386
_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)+(0.0294P)²+3.1716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2471
_reflns_number_total             4091
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2536.cif
_cod_data_source_block           I
_cod_original_cell_volume        4366.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229817
_cod_database_fobs_code          2229817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.29729(8) 0.50006(17) 0.53453(10) 0.0981(6) Uani d . 1 . .
F F2 0.42759(8) 0.66971(13) 0.21676(8) 0.0818(5) Uani d . 1 . .
O O1 0.48023(6) -0.09701(13) 0.40993(8) 0.0442(4) Uani d . 1 . .
O O2 0.50669(6) 0.28658(13) 0.48691(7) 0.0412(4) Uani d . 1 . .
H H2 0.5080 0.2276 0.5162 0.062 Uiso calc R 1 . .
O O3 0.32087(8) 0.03185(16) 0.26703(10) 0.0698(5) Uani d . 1 . .
N N1 0.49052(7) 0.12325(15) 0.39667(9) 0.0350(4) Uani d . 1 . .
C C1 0.37194(9) 0.2815(2) 0.43135(12) 0.0413(5) Uani d . 1 . .
C C2 0.35015(11) 0.4082(2) 0.40746(14) 0.0562(6) Uani d . 1 . .
H H2A 0.3519 0.4446 0.3661 0.067 Uiso calc R 1 . .
C C3 0.36879(12) 0.2328(2) 0.49159(13) 0.0608(7) Uani d . 1 . .
H H3 0.3842 0.1469 0.5097 0.073 Uiso calc R 1 . .
C C4 0.32592(12) 0.4824(2) 0.44287(16) 0.0670(7) Uani d . 1 . .
H H4 0.3120 0.5698 0.4269 0.080 Uiso calc R 1 . .
C C5 0.32242(12) 0.4286(3) 0.50057(15) 0.0653(7) Uani d . 1 . .
C C6 0.34365(13) 0.3059(3) 0.52658(15) 0.0721(8) Uani d . 1 . .
H H6 0.3414 0.2708 0.5679 0.086 Uiso calc R 1 . .
C C7 0.46243(9) 0.35844(19) 0.35938(11) 0.0361(5) Uani d . 1 . .
C C8 0.43194(10) 0.3401(2) 0.28104(12) 0.0473(6) Uani d . 1 . .
H H8 0.4186 0.2547 0.2602 0.057 Uiso calc R 1 . .
C C9 0.48343(10) 0.48238(19) 0.38900(12) 0.0443(5) Uani d . 1 . .
H H9 0.5059 0.4958 0.4429 0.053 Uiso calc R 1 . .
C C10 0.47203(12) 0.5871(2) 0.34077(13) 0.0530(6) Uani d . 1 . .
H H10 0.4862 0.6725 0.3610 0.064 Uiso calc R 1 . .
C C11 0.42063(12) 0.4446(2) 0.23262(13) 0.0555(6) Uani d . 1 . .
H H11 0.3997 0.4323 0.1788 0.067 Uiso calc R 1 . .
C C12 0.44041(12) 0.5657(2) 0.26446(13) 0.0530(6) Uani d . 1 . .
C C13 0.54700(9) 0.11424(19) 0.39270(11) 0.0377(5) Uani d . 1 . .
C C14 0.55081(11) 0.0173(2) 0.34826(12) 0.0503(6) Uani d . 1 . .
H H14 0.5164 -0.0429 0.3213 0.060 Uiso calc R 1 . .
C C15 0.59694(10) 0.2022(2) 0.43122(13) 0.0512(6) Uani d . 1 . .
H H15 0.5948 0.2695 0.4617 0.061 Uiso calc R 1 . .
C C16 0.60423(12) 0.0077(3) 0.34296(14) 0.0604(7) Uani d . 1 . .
H H16 0.6066 -0.0597 0.3127 0.072 Uiso calc R 1 . .
C C17 0.65415(12) 0.0945(3) 0.38100(15) 0.0653(7) Uani d . 1 . .
H H17 0.6909 0.0879 0.3770 0.078 Uiso calc R 1 . .
C C18 0.65041(11) 0.1906(3) 0.42466(15) 0.0659(7) Uani d . 1 . .
H H18 0.6850 0.2507 0.4511 0.079 Uiso calc R 1 . .
C C19 0.46645(9) 0.24691(18) 0.41043(11) 0.0357(5) Uani d . 1 . .
C C20 0.39741(9) 0.20473(18) 0.39012(11) 0.0370(5) Uani d . 1 . .
H H20 0.3676 0.2227 0.3342 0.044 Uiso calc R 1 . .
C C21 0.40032(9) 0.05602(18) 0.39926(11) 0.0361(5) Uani d . 1 . .
H H21 0.4023 0.0310 0.4475 0.043 Uiso calc R 1 . .
C C22 0.46109(9) 0.01616(19) 0.40310(10) 0.0348(5) Uani d . 1 . .
C C23 0.34501(10) -0.0155(2) 0.33026(13) 0.0440(5) Uani d . 1 . .
C C24 0.32304(11) -0.1444(2) 0.34376(15) 0.0612(7) Uani d . 1 . .
H H24 0.3593 -0.1843 0.3917 0.073 Uiso calc R 1 . .
C C25 0.30332(16) -0.2382(3) 0.27765(19) 0.1080(12) Uani d . 1 . .
H H25A 0.2696 -0.1979 0.2298 0.162 Uiso calc R 1 . .
H H25B 0.2870 -0.3193 0.2866 0.162 Uiso calc R 1 . .
H H25C 0.3407 -0.2579 0.2738 0.162 Uiso calc R 1 . .
C C26 0.26836(15) -0.1156(4) 0.3559(2) 0.1135(13) Uani d . 1 . .
H H26C 0.2831 -0.0539 0.3985 0.170 Uiso calc R 1 . .
H H26B 0.2544 -0.1971 0.3680 0.170 Uiso calc R 1 . .
H H26A 0.2323 -0.0772 0.3091 0.170 Uiso calc R 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'
F F 0.0171 0.0103 '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
C19 O2 H2 . . 109.5 ?
C22 N1 C13 . . 122.29(16) ?
C22 N1 C19 . . 112.54(15) ?
C13 N1 C19 . . 124.01(15) ?
C3 C1 C2 . . 117.6(2) ?
C3 C1 C20 . . 123.64(19) ?
C2 C1 C20 . . 118.81(19) ?
C4 C2 C1 . . 121.2(2) ?
C4 C2 H2A . . 119.4 ?
C1 C2 H2A . . 119.4 ?
C1 C3 C6 . . 121.6(2) ?
C1 C3 H3 . . 119.2 ?
C6 C3 H3 . . 119.2 ?
C5 C4 C2 . . 118.9(2) ?
C5 C4 H4 . . 120.6 ?
C2 C4 H4 . . 120.6 ?
C4 C5 C6 . . 122.3(2) ?
C4 C5 F1 . . 119.2(3) ?
C6 C5 F1 . . 118.5(3) ?
C5 C6 C3 . . 118.5(2) ?
C5 C6 H6 . . 120.7 ?
C3 C6 H6 . . 120.7 ?
C9 C7 C8 . . 118.89(18) ?
C9 C7 C19 . . 120.76(17) ?
C8 C7 C19 . . 120.06(17) ?
C7 C8 C11 . . 120.8(2) ?
C7 C8 H8 . . 119.6 ?
C11 C8 H8 . . 119.6 ?
C7 C9 C10 . . 120.45(19) ?
C7 C9 H9 . . 119.8 ?
C10 C9 H9 . . 119.8 ?
C12 C10 C9 . . 118.8(2) ?
C12 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C12 C11 C8 . . 118.0(2) ?
C12 C11 H11 . . 121.0 ?
C8 C11 H11 . . 121.0 ?
C10 C12 C11 . . 123.0(2) ?
C10 C12 F2 . . 118.7(2) ?
C11 C12 F2 . . 118.3(2) ?
C15 C13 C14 . . 119.70(19) ?
C15 C13 N1 . . 121.04(18) ?
C14 C13 N1 . . 119.25(18) ?
C16 C14 C13 . . 120.3(2) ?
C16 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C13 C15 C18 . . 118.9(2) ?
C13 C15 H15 . . 120.5 ?
C18 C15 H15 . . 120.5 ?
C17 C16 C14 . . 120.5(2) ?
C17 C16 H16 . . 119.7 ?
C14 C16 H16 . . 119.7 ?
C18 C17 C16 . . 119.3(2) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
C17 C18 C15 . . 121.3(2) ?
C17 C18 H18 . . 119.4 ?
C15 C18 H18 . . 119.4 ?
O2 C19 N1 . . 110.20(15) ?
O2 C19 C7 . . 107.93(15) ?
N1 C19 C7 . . 113.26(15) ?
O2 C19 C20 . . 113.32(15) ?
N1 C19 C20 . . 101.33(14) ?
C7 C19 C20 . . 110.82(16) ?
C1 C20 C21 . . 116.98(16) ?
C1 C20 C19 . . 114.49(16) ?
C21 C20 C19 . . 105.44(15) ?
C1 C20 H20 . . 106.4 ?
C21 C20 H20 . . 106.4 ?
C19 C20 H20 . . 106.4 ?
C22 C21 C20 . . 104.83(15) ?
C22 C21 C23 . . 106.58(15) ?
C20 C21 C23 . . 113.56(16) ?
C22 C21 H21 . . 110.5 ?
C20 C21 H21 . . 110.5 ?
C23 C21 H21 . . 110.5 ?
O1 C22 N1 . . 125.51(18) ?
O1 C22 C21 . . 124.65(17) ?
N1 C22 C21 . . 109.84(16) ?
O3 C23 C24 . . 122.0(2) ?
O3 C23 C21 . . 119.63(19) ?
C24 C23 C21 . . 118.35(19) ?
C23 C24 C26 . . 107.1(2) ?
C23 C24 C25 . . 111.3(2) ?
C26 C24 C25 . . 112.3(2) ?
C23 C24 H24 . . 108.7 ?
C26 C24 H24 . . 108.7 ?
C25 C24 H24 . . 108.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26C . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26C C26 H26B . . 109.5 ?
C24 C26 H26A . . 109.5 ?
H26C C26 H26A . . 109.5 ?
H26B C26 H26A . . 109.5 ?
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
F1 C5 . 1.362(3) ?
F2 C12 . 1.365(2) ?
O1 C22 . 1.228(2) ?
O2 C19 . 1.402(2) ?
O2 H2 . 0.8400 ?
O3 C23 . 1.208(2) ?
N1 C22 . 1.355(2) ?
N1 C13 . 1.432(2) ?
N1 C19 . 1.484(2) ?
C1 C3 . 1.374(3) ?
C1 C2 . 1.387(3) ?
C1 C20 . 1.511(3) ?
C2 C4 . 1.384(3) ?
C2 H2A . 0.9500 ?
C3 C6 . 1.387(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.351(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.354(4) ?
C6 H6 . 0.9500 ?
C7 C9 . 1.381(3) ?
C7 C8 . 1.383(3) ?
C7 C19 . 1.517(3) ?
C8 C11 . 1.384(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.383(3) ?
C9 H9 . 0.9500 ?
C10 C12 . 1.350(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.363(3) ?
C11 H11 . 0.9500 ?
C13 C15 . 1.381(3) ?
C13 C14 . 1.384(3) ?
C14 C16 . 1.373(3) ?
C14 H14 . 0.9500 ?
C15 C18 . 1.392(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.372(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.366(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.573(3) ?
C20 C21 . 1.528(3) ?
C20 H20 . 1.0000 ?
C21 C22 . 1.505(3) ?
C21 C23 . 1.532(3) ?
C21 H21 . 1.0000 ?
C23 C24 . 1.504(3) ?
C24 C26 . 1.516(4) ?
C24 C25 . 1.517(4) ?
C24 H24 . 1.0000 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26C . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26A . 0.9800 ?
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
C10 H10 O1 1_565 0.95 2.59 3.489(3) 157
O2 H2 O1 5_656 0.84 1.93 2.7625(18) 174
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
C3 C1 C2 C4 . . . . -0.2(3) ?
C20 C1 C2 C4 . . . . 179.5(2) ?
C2 C1 C3 C6 . . . . 1.2(4) ?
C20 C1 C3 C6 . . . . -178.5(2) ?
C1 C2 C4 C5 . . . . -1.4(4) ?
C2 C4 C5 C6 . . . . 2.1(4) ?
C2 C4 C5 F1 . . . . -178.5(2) ?
C4 C5 C6 C3 . . . . -1.1(4) ?
F1 C5 C6 C3 . . . . 179.5(2) ?
C1 C3 C6 C5 . . . . -0.6(4) ?
C9 C7 C8 C11 . . . . -2.1(3) ?
C19 C7 C8 C11 . . . . 171.8(2) ?
C8 C7 C9 C10 . . . . 2.3(3) ?
C19 C7 C9 C10 . . . . -171.51(19) ?
C7 C9 C10 C12 . . . . -0.4(3) ?
C7 C8 C11 C12 . . . . 0.0(3) ?
C9 C10 C12 C11 . . . . -1.9(4) ?
C9 C10 C12 F2 . . . . 178.2(2) ?
C8 C11 C12 C10 . . . . 2.1(4) ?
C8 C11 C12 F2 . . . . -178.0(2) ?
C22 N1 C13 C15 . . . . -139.4(2) ?
C19 N1 C13 C15 . . . . 27.3(3) ?
C22 N1 C13 C14 . . . . 41.9(3) ?
C19 N1 C13 C14 . . . . -151.38(18) ?
C15 C13 C14 C16 . . . . 0.6(3) ?
N1 C13 C14 C16 . . . . 179.30(19) ?
C14 C13 C15 C18 . . . . -0.3(3) ?
N1 C13 C15 C18 . . . . -179.03(19) ?
C13 C14 C16 C17 . . . . -0.6(3) ?
C14 C16 C17 C18 . . . . 0.3(4) ?
C16 C17 C18 C15 . . . . -0.1(4) ?
C13 C15 C18 C17 . . . . 0.1(4) ?
C22 N1 C19 O2 . . . . 95.72(18) ?
C13 N1 C19 O2 . . . . -72.2(2) ?
C22 N1 C19 C7 . . . . -143.26(17) ?
C13 N1 C19 C7 . . . . 48.8(2) ?
C22 N1 C19 C20 . . . . -24.53(19) ?
C13 N1 C19 C20 . . . . 167.56(16) ?
C9 C7 C19 O2 . . . . -13.9(2) ?
C8 C7 C19 O2 . . . . 172.30(17) ?
C9 C7 C19 N1 . . . . -136.22(19) ?
C8 C7 C19 N1 . . . . 50.0(2) ?
C9 C7 C19 C20 . . . . 110.7(2) ?
C8 C7 C19 C20 . . . . -63.1(2) ?
C3 C1 C20 C21 . . . . 19.1(3) ?
C2 C1 C20 C21 . . . . -160.69(19) ?
C3 C1 C20 C19 . . . . -105.0(2) ?
C2 C1 C20 C19 . . . . 75.2(2) ?
O2 C19 C20 C1 . . . . 34.5(2) ?
N1 C19 C20 C1 . . . . 152.52(15) ?
C7 C19 C20 C1 . . . . -87.0(2) ?
O2 C19 C20 C21 . . . . -95.51(18) ?
N1 C19 C20 C21 . . . . 22.51(18) ?
C7 C19 C20 C21 . . . . 142.99(15) ?
C1 C20 C21 C22 . . . . -142.77(17) ?
C19 C20 C21 C22 . . . . -14.23(19) ?
C1 C20 C21 C23 . . . . 101.3(2) ?
C19 C20 C21 C23 . . . . -130.18(17) ?
C13 N1 C22 O1 . . . . 3.7(3) ?
C19 N1 C22 O1 . . . . -164.41(18) ?
C13 N1 C22 C21 . . . . -175.28(16) ?
C19 N1 C22 C21 . . . . 16.6(2) ?
C20 C21 C22 O1 . . . . -179.48(18) ?
C23 C21 C22 O1 . . . . -58.8(2) ?
C20 C21 C22 N1 . . . . -0.5(2) ?
C23 C21 C22 N1 . . . . 120.22(17) ?
C22 C21 C23 O3 . . . . -85.3(2) ?
C20 C21 C23 O3 . . . . 29.6(3) ?
C22 C21 C23 C24 . . . . 94.0(2) ?
C20 C21 C23 C24 . . . . -151.10(19) ?
O3 C23 C24 C26 . . . . -88.0(3) ?
C21 C23 C24 C26 . . . . 92.8(3) ?
O3 C23 C24 C25 . . . . 35.2(3) ?
C21 C23 C24 C25 . . . . -144.1(2) ?
