#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117404
loop_
_publ_author_name
'Guofeng Li'
'Wangsheng Sun'
'Jingyi Li'
'Fengjing Jia'
'Liang Hong'
'Rui Wang'
_publ_section_title
;
 Organocatalytic enantioselective formal arylation of azlactones using
 quinones as the aromatic partner
;
_journal_name_full               Chem.Commun.
_journal_page_first              11280
_journal_paper_doi               10.1039/C5cc03677A
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C29 H24 Cl N O5'
_chemical_formula_weight         501.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6033(11)
_cell_length_b                   13.917(2)
_cell_length_c                   27.990(5)
_cell_measurement_temperature    296(2)
_cell_volume                     2572.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            16116
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(13)
_refine_ls_extinction_coef       0.0069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0485
_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)+(0.0500P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                3769
_reflns_number_total             5979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03677a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_absolute_configuration' value ' unk ' changed to 'unk'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_cell_volume        2572.2(8)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7117404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.3650(3) 0.57437(15) 0.34883(5) 0.2074(10) Uani 1 1 d . . .
O1 O 0.7305(3) 0.71680(12) 0.12681(7) 0.0631(5) Uani 1 1 d . . .
H1 H 0.7982 0.6748 0.1397 0.095 Uiso 1 1 calc R . .
O2 O -0.1638(3) 0.43641(13) 0.09484(6) 0.0607(5) Uani 1 1 d . . .
O3 O -0.0525(3) 0.57373(12) 0.17721(6) 0.0593(5) Uani 1 1 d . . .
O5 O 0.4878(5) 0.3202(2) 0.20605(10) 0.1463(13) Uani 1 1 d . . .
N1 N 0.1585(3) 0.44851(14) 0.17017(6) 0.0499(5) Uani 1 1 d . . .
H1A H 0.2186 0.4010 0.1838 0.060 Uiso 1 1 calc R . .
C1 C 0.2337(4) 0.70755(16) 0.06778(8) 0.0448(5) Uani 1 1 d . . .
C2 C 0.1113(4) 0.76826(17) 0.03969(8) 0.0544(6) Uani 1 1 d . . .
H2 H -0.0155 0.7474 0.0297 0.065 Uiso 1 1 calc R . .
C3 C 0.1777(5) 0.85734(18) 0.02714(9) 0.0656(8) Uani 1 1 d . . .
H3 H 0.0966 0.8967 0.0083 0.079 Uiso 1 1 calc R . .
C4 C 0.3666(5) 0.88975(18) 0.04234(9) 0.0668(8) Uani 1 1 d . . .
H4 H 0.4104 0.9507 0.0335 0.080 Uiso 1 1 calc R . .
C5 C 0.4875(5) 0.83361(16) 0.06993(9) 0.0568(7) Uani 1 1 d . . .
H5 H 0.6122 0.8570 0.0801 0.068 Uiso 1 1 calc R . .
C6 C 0.4263(4) 0.74005(16) 0.08338(8) 0.0468(6) Uani 1 1 d . . .
C7 C 0.5500(4) 0.67883(16) 0.11197(8) 0.0470(6) Uani 1 1 d . . .
C8 C 0.4885(4) 0.58832(15) 0.12450(8) 0.0464(6) Uani 1 1 d . . .
H8 H 0.5702 0.5490 0.1432 0.056 Uiso 1 1 calc R . .
C9 C 0.3004(4) 0.55679(15) 0.10853(7) 0.0426(5) Uani 1 1 d . . .
C10 C 0.1801(4) 0.61340(15) 0.08134(7) 0.0451(6) Uani 1 1 d . . .
O4 O -0.0086(2) 0.57149(11) 0.07079(5) 0.0507(4) Uani 1 1 d . . .
C12 C -0.0175(4) 0.48662(17) 0.09540(8) 0.0488(6) Uani 1 1 d . . .
C13 C 0.1872(4) 0.46546(16) 0.11902(8) 0.0451(6) Uani 1 1 d . . .
C14 C 0.0397(4) 0.50636(17) 0.19590(8) 0.0494(6) Uani 1 1 d . . .
C15 C 0.0141(5) 0.48602(17) 0.24813(9) 0.0554(6) Uani 1 1 d . . .
C16 C 0.1378(7) 0.4270(3) 0.27333(10) 0.1043(14) Uani 1 1 d . . .
H16 H 0.2468 0.3971 0.2584 0.125 Uiso 1 1 calc R . .
C17 C 0.1001(8) 0.4113(3) 0.32213(12) 0.1275(18) Uani 1 1 d . . .
H17 H 0.1849 0.3707 0.3393 0.153 Uiso 1 1 calc R . .
C18 C -0.0566(7) 0.4541(3) 0.34444(11) 0.0983(12) Uani 1 1 d . . .
H18 H -0.0836 0.4418 0.3765 0.118 Uiso 1 1 calc R . .
C19 C -0.1725(6) 0.5147(2) 0.31940(11) 0.0888(10) Uani 1 1 d . . .
C20 C -0.1411(5) 0.5316(2) 0.27134(10) 0.0750(9) Uani 1 1 d . . .
H20 H -0.2250 0.5737 0.2548 0.090 Uiso 1 1 calc R . .
C21 C 0.2779(4) 0.37349(16) 0.09611(8) 0.0524(6) Uani 1 1 d . . .
H21A H 0.4148 0.3648 0.1079 0.063 Uiso 1 1 calc R . .
H21B H 0.1987 0.3185 0.1063 0.063 Uiso 1 1 calc R . .
C22 C 0.2829(4) 0.37576(15) 0.04189(8) 0.0495(6) Uani 1 1 d . . .
C23 C 0.1207(5) 0.34095(18) 0.01526(11) 0.0666(8) Uani 1 1 d . . .
H23 H 0.0080 0.3159 0.0308 0.080 Uiso 1 1 calc R . .
C24 C 0.1254(6) 0.3433(2) -0.03409(12) 0.0851(10) Uani 1 1 d . . .
H24 H 0.0160 0.3204 -0.0516 0.102 Uiso 1 1 calc R . .
C25 C 0.2900(6) 0.3791(2) -0.05683(10) 0.0832(10) Uani 1 1 d . . .
H25 H 0.2920 0.3816 -0.0900 0.100 Uiso 1 1 calc R . .
C26 C 0.4524(6) 0.4116(2) -0.03160(10) 0.0773(9) Uani 1 1 d . . .
H26 H 0.5662 0.4343 -0.0476 0.093 Uiso 1 1 calc R . .
C27 C 0.4485(4) 0.41073(18) 0.01783(9) 0.0601(7) Uani 1 1 d . . .
H27 H 0.5589 0.4340 0.0349 0.072 Uiso 1 1 calc R . .
C28 C 0.6226(6) 0.2722(3) 0.22030(12) 0.0870(10) Uani 1 1 d . . .
C29 C 0.6256(9) 0.2358(4) 0.26939(15) 0.156(2) Uani 1 1 d . . .
H29A H 0.5612 0.2815 0.2902 0.235 Uiso 1 1 calc R . .
H29B H 0.7632 0.2264 0.2794 0.235 Uiso 1 1 calc R . .
H29C H 0.5542 0.1758 0.2708 0.235 Uiso 1 1 calc R . .
C30 C 0.7917(7) 0.2451(3) 0.18855(15) 0.1148(13) Uani 1 1 d . . .
H30A H 0.7889 0.1770 0.1831 0.172 Uiso 1 1 calc R . .
H30B H 0.9178 0.2625 0.2033 0.172 Uiso 1 1 calc R . .
H30C H 0.7784 0.2782 0.1586 0.172 Uiso 1 1 calc R . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
C7 O1 H1 109.5 . .
C14 N1 C13 120.44(19) . .
C14 N1 H1A 119.8 . .
C13 N1 H1A 119.8 . .
C2 C1 C10 124.3(2) . .
C2 C1 C6 119.6(2) . .
C10 C1 C6 116.0(2) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.3(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.9(2) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.8(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 117.9(2) . .
C5 C6 C7 122.4(2) . .
C1 C6 C7 119.7(2) . .
O1 C7 C8 122.4(2) . .
O1 C7 C6 116.0(2) . .
C8 C7 C6 121.5(2) . .
C7 C8 C9 118.2(2) . .
C7 C8 H8 120.9 . .
C9 C8 H8 120.9 . .
C10 C9 C8 121.4(2) . .
C10 C9 C13 108.1(2) . .
C8 C9 C13 130.4(2) . .
C9 C10 O4 113.36(19) . .
C9 C10 C1 123.0(2) . .
O4 C10 C1 123.5(2) . .
C12 O4 C10 106.89(18) . .
O2 C12 O4 122.3(2) . .
O2 C12 C13 127.4(2) . .
O4 C12 C13 110.2(2) . .
N1 C13 C9 113.07(18) . .
N1 C13 C12 109.79(19) . .
C9 C13 C12 101.04(18) . .
N1 C13 C21 108.75(17) . .
C9 C13 C21 115.14(19) . .
C12 C13 C21 108.68(19) . .
O3 C14 N1 121.3(2) . .
O3 C14 C15 120.1(2) . .
N1 C14 C15 118.6(2) . .
C16 C15 C20 119.0(2) . .
C16 C15 C14 123.6(3) . .
C20 C15 C14 117.4(2) . .
C15 C16 C17 119.5(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C18 C17 C16 121.2(3) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C19 C18 C17 118.4(3) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 122.1(3) . .
C18 C19 Cl1 118.3(3) . .
C20 C19 Cl1 119.6(3) . .
C15 C20 C19 119.7(3) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C13 113.86(18) . .
C22 C21 H21A 108.8 . .
C13 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C13 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C27 C22 C23 118.3(2) . .
C27 C22 C21 121.0(2) . .
C23 C22 C21 120.7(2) . .
C24 C23 C22 120.6(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C25 C24 C23 119.8(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.7(3) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 120.1(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C22 C27 C26 120.5(3) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
O5 C28 C29 121.5(4) . .
O5 C28 C30 120.7(3) . .
C29 C28 C30 117.8(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C19 1.727(4) .
O1 C7 1.368(3) .
O1 H1 0.8200 .
O2 C12 1.192(3) .
O3 C14 1.234(3) .
O5 C28 1.181(4) .
N1 C14 1.335(3) .
N1 C13 1.463(3) .
N1 H1A 0.8600 .
C1 C2 1.409(3) .
C1 C10 1.409(3) .
C1 C6 1.419(3) .
C2 C3 1.361(3) .
C2 H2 0.9300 .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.358(4) .
C4 H4 0.9300 .
C5 C6 1.414(3) .
C5 H5 0.9300 .
C6 C7 1.426(3) .
C7 C8 1.369(3) .
C8 C9 1.391(3) .
C8 H8 0.9300 .
C9 C10 1.353(3) .
C9 C13 1.503(3) .
C10 O4 1.407(3) .
O4 C12 1.369(3) .
C12 C13 1.534(3) .
C13 C21 1.552(3) .
C14 C15 1.499(3) .
C15 C16 1.356(4) .
C15 C20 1.369(4) .
C16 C17 1.406(4) .
C16 H16 0.9300 .
C17 C18 1.348(5) .
C17 H17 0.9300 .
C18 C19 1.338(5) .
C18 H18 0.9300 .
C19 C20 1.381(4) .
C20 H20 0.9300 .
C21 C22 1.518(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.373(4) .
C22 C23 1.392(4) .
C23 C24 1.382(4) .
C23 H23 0.9300 .
C24 C25 1.355(5) .
C24 H24 0.9300 .
C25 C26 1.361(4) .
C25 H25 0.9300 .
C26 C27 1.384(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.465(5) .
C28 C30 1.477(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 C1 C2 C3 -178.1(2) . . . .
C6 C1 C2 C3 0.6(3) . . . .
C1 C2 C3 C4 -0.6(4) . . . .
C2 C3 C4 C5 -0.1(4) . . . .
C3 C4 C5 C6 1.0(4) . . . .
C4 C5 C6 C1 -1.0(3) . . . .
C4 C5 C6 C7 179.5(2) . . . .
C2 C1 C6 C5 0.2(3) . . . .
C10 C1 C6 C5 179.0(2) . . . .
C2 C1 C6 C7 179.8(2) . . . .
C10 C1 C6 C7 -1.4(3) . . . .
C5 C6 C7 O1 1.6(3) . . . .
C1 C6 C7 O1 -177.92(19) . . . .
C5 C6 C7 C8 -179.8(2) . . . .
C1 C6 C7 C8 0.7(3) . . . .
O1 C7 C8 C9 178.6(2) . . . .
C6 C7 C8 C9 0.1(3) . . . .
C7 C8 C9 C10 0.0(3) . . . .
C7 C8 C9 C13 -175.3(2) . . . .
C8 C9 C10 O4 -176.72(19) . . . .
C13 C9 C10 O4 -0.5(2) . . . .
C8 C9 C10 C1 -0.8(3) . . . .
C13 C9 C10 C1 175.4(2) . . . .
C2 C1 C10 C9 -179.7(2) . . . .
C6 C1 C10 C9 1.5(3) . . . .
C2 C1 C10 O4 -4.2(3) . . . .
C6 C1 C10 O4 177.02(19) . . . .
C9 C10 O4 C12 4.8(2) . . . .
C1 C10 O4 C12 -171.1(2) . . . .
C10 O4 C12 O2 177.2(2) . . . .
C10 O4 C12 C13 -7.0(2) . . . .
C14 N1 C13 C9 66.9(3) . . . .
C14 N1 C13 C12 -45.1(3) . . . .
C14 N1 C13 C21 -163.9(2) . . . .
C10 C9 C13 N1 -120.7(2) . . . .
C8 C9 C13 N1 55.0(3) . . . .
C10 C9 C13 C12 -3.4(2) . . . .
C8 C9 C13 C12 172.3(2) . . . .
C10 C9 C13 C21 113.4(2) . . . .
C8 C9 C13 C21 -70.8(3) . . . .
O2 C12 C13 N1 -58.4(3) . . . .
O4 C12 C13 N1 126.11(19) . . . .
O2 C12 C13 C9 -178.0(2) . . . .
O4 C12 C13 C9 6.5(2) . . . .
O2 C12 C13 C21 60.5(3) . . . .
O4 C12 C13 C21 -115.1(2) . . . .
C13 N1 C14 O3 1.8(3) . . . .
C13 N1 C14 C15 179.8(2) . . . .
O3 C14 C15 C16 -166.3(3) . . . .
N1 C14 C15 C16 15.8(4) . . . .
O3 C14 C15 C20 12.4(4) . . . .
N1 C14 C15 C20 -165.6(3) . . . .
C20 C15 C16 C17 2.2(6) . . . .
C14 C15 C16 C17 -179.2(4) . . . .
C15 C16 C17 C18 -0.2(7) . . . .
C16 C17 C18 C19 -2.2(7) . . . .
C17 C18 C19 C20 2.6(6) . . . .
C17 C18 C19 Cl1 -176.6(3) . . . .
C16 C15 C20 C19 -1.8(5) . . . .
C14 C15 C20 C19 179.4(3) . . . .
C18 C19 C20 C15 -0.6(6) . . . .
Cl1 C19 C20 C15 178.6(3) . . . .
N1 C13 C21 C22 170.5(2) . . . .
C9 C13 C21 C22 -61.4(3) . . . .
C12 C13 C21 C22 51.0(3) . . . .
C13 C21 C22 C27 90.7(3) . . . .
C13 C21 C22 C23 -90.4(3) . . . .
C27 C22 C23 C24 -1.2(4) . . . .
C21 C22 C23 C24 179.8(3) . . . .
C22 C23 C24 C25 0.5(5) . . . .
C23 C24 C25 C26 1.0(5) . . . .
C24 C25 C26 C27 -1.8(5) . . . .
C23 C22 C27 C26 0.3(4) . . . .
C21 C22 C27 C26 179.3(2) . . . .
C25 C26 C27 C22 1.1(4) . . . .
