#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:17:12 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157894.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_7157894
loop_
_publ_author_name
'Zhao, Ling'
'Li, Guanlin'
'He, Rui'
'Liu, Penglin'
'Wang, Feijun'
'Huo, Xiaohong'
'Zhao, Min'
'Zhang, Wanbin'
_publ_section_title
;
 Stereodivergent Pd/Cu catalysis: asymmetric alkylation of racemic
 symmetrical 1,3-diphenyl allyl acetates.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1955
_journal_page_last               1959
_journal_paper_doi               10.1039/d0ob02499f
_journal_volume                  19
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H26 Cl N O2'
_chemical_formula_sum            'C28 H26 Cl N O2'
_chemical_formula_weight         443.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-12-13 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.743(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6212(9)
_cell_length_b                   11.7654(12)
_cell_length_c                   12.0329(12)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      3.74
_cell_volume                     1199.1(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9023
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.395
_diffrn_reflns_theta_min         3.739
_exptl_absorpt_coefficient_mu    1.594
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6263
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0943P)²+0.0905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                3250
_reflns_number_total             4141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02499f2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7157894--7157895.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7157894
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.9260(2) 0.75458(15) 1.03927(14) 0.1202(6) Uani 1 1 d . . . . .
C1 C 0.4435(6) 0.5406(4) 0.1427(4) 0.0761(12) Uani 1 1 d . . . . .
N1 N 0.7473(4) 0.4527(3) 0.5581(3) 0.0646(8) Uani 1 1 d . . . . .
O1 O 0.8227(5) 0.2700(3) 0.3347(4) 0.1068(12) Uani 1 1 d . . . . .
O2 O 0.9068(6) 0.4422(3) 0.3975(4) 0.1103(14) Uani 1 1 d . . . . .
C2 C 0.5176(7) 0.6448(4) 0.1629(4) 0.0845(13) Uani 1 1 d . . . . .
H2 H 0.581457 0.658571 0.232828 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3320(10) 0.6095(9) -0.0448(6) 0.129(3) Uani 1 1 d . . . . .
H5 H 0.267989 0.597597 -0.115071 0.154 Uiso 1 1 calc R U . . .
C4 C 0.4060(11) 0.7107(9) -0.0223(8) 0.132(3) Uani 1 1 d . . . . .
H4 H 0.393701 0.767544 -0.076892 0.159 Uiso 1 1 calc R U . . .
C3 C 0.4989(9) 0.7288(6) 0.0813(6) 0.1077(19) Uani 1 1 d . . . . .
H3 H 0.549894 0.798174 0.096973 0.129 Uiso 1 1 calc R U . . .
C6 C 0.3504(7) 0.5222(6) 0.0361(5) 0.1044(18) Uani 1 1 d . . . . .
H6 H 0.300932 0.452538 0.018815 0.125 Uiso 1 1 calc R U . . .
C7 C 0.4603(6) 0.4498(4) 0.2268(4) 0.0742(11) Uani 1 1 d . . . . .
H7 H 0.428501 0.377659 0.200185 0.089 Uiso 1 1 calc R U . . .
C8 C 0.5157(5) 0.4586(3) 0.3363(4) 0.0687(10) Uani 1 1 d . . . . .
H8 H 0.542699 0.530524 0.365624 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5379(5) 0.3590(3) 0.4171(4) 0.0691(10) Uani 1 1 d . . . . .
H9 H 0.520732 0.290166 0.370591 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4175(5) 0.3564(3) 0.4940(4) 0.0673(10) Uani 1 1 d . . . . .
C11 C 0.3911(5) 0.4501(4) 0.5590(4) 0.0780(12) Uani 1 1 d . . . . .
H11 H 0.448602 0.516494 0.555507 0.094 Uiso 1 1 calc R U . . .
C12 C 0.2796(7) 0.4455(6) 0.6289(5) 0.0984(16) Uani 1 1 d . . . . .
H12 H 0.261240 0.508053 0.671917 0.118 Uiso 1 1 calc R U . . .
C13 C 0.1954(7) 0.3437(7) 0.6329(6) 0.109(2) Uani 1 1 d . . . . .
H13 H 0.121599 0.338371 0.679966 0.131 Uiso 1 1 calc R U . . .
C14 C 0.2206(7) 0.2533(6) 0.5689(6) 0.1028(18) Uani 1 1 d . . . . .
H14 H 0.163201 0.186846 0.571877 0.123 Uiso 1 1 calc R U . . .
C15 C 0.3286(5) 0.2591(4) 0.5008(4) 0.0811(13) Uani 1 1 d . . . . .
H15 H 0.343773 0.196121 0.457254 0.097 Uiso 1 1 calc R U . . .
C16 C 0.7120(5) 0.3532(3) 0.4839(4) 0.0668(10) Uani 1 1 d . . . . .
C17 C 0.7420(5) 0.2484(4) 0.5616(4) 0.0762(11) Uani 1 1 d . . . . .
H17A H 0.657041 0.193606 0.542935 0.091 Uiso 1 1 calc R U . . .
H17B H 0.840896 0.211905 0.555313 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7484(7) 0.2953(4) 0.6777(5) 0.0837(13) Uani 1 1 d . . . . .
H18A H 0.837495 0.264800 0.730471 0.100 Uiso 1 1 calc R U . . .
H18B H 0.651926 0.279040 0.705228 0.100 Uiso 1 1 calc R U . . .
C19 C 0.7671(5) 0.4214(3) 0.6604(4) 0.0663(10) Uani 1 1 d . . . . .
C20 C 0.8046(5) 0.5026(3) 0.7545(4) 0.0684(10) Uani 1 1 d . . . . .
C21 C 0.7501(7) 0.4880(5) 0.8541(5) 0.0907(14) Uani 1 1 d . . . . .
H21 H 0.689451 0.424358 0.862794 0.109 Uiso 1 1 calc R U . . .
C22 C 0.7837(8) 0.5660(5) 0.9419(5) 0.1012(17) Uani 1 1 d . . . . .
H22 H 0.743235 0.556759 1.007797 0.121 Uiso 1 1 calc R U . . .
C23 C 0.8779(6) 0.6570(4) 0.9290(4) 0.0835(13) Uani 1 1 d . . . . .
C24 C 0.9355(7) 0.6736(4) 0.8320(5) 0.0871(14) Uani 1 1 d . . . . .
H24 H 0.999751 0.735783 0.825327 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8978(6) 0.5973(4) 0.7441(4) 0.0795(12) Uani 1 1 d . . . . .
H25 H 0.934793 0.609269 0.677193 0.095 Uiso 1 1 calc R U . . .
C26 C 0.8189(6) 0.3503(4) 0.3967(5) 0.0826(12) Uani 1 1 d . . . . .
C27 C 1.0314(10) 0.4450(7) 0.3255(7) 0.132(3) Uani 1 1 d D . . . .
H27A H 1.124182 0.485140 0.364212 0.158 Uiso 1 1 calc R U . . .
H27B H 1.061917 0.368428 0.308941 0.158 Uiso 1 1 calc R U . . .
C28 C 0.9679(17) 0.4992(9) 0.2301(9) 0.194(6) Uani 1 1 d D . . . .
H28A H 0.891768 0.450702 0.184614 0.291 Uiso 1 1 calc R U . . .
H28B H 1.049513 0.518238 0.188850 0.291 Uiso 1 1 calc R U . . .
H28C H 0.916948 0.567390 0.248324 0.291 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
C2 C1 C6 117.8(5) . . ?
C2 C1 C7 122.9(4) . . ?
C6 C1 C7 119.3(5) . . ?
C19 N1 C16 109.5(3) . . ?
C26 O2 C27 119.1(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C5 C6 121.1(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C1 127.3(4) . . ?
C8 C7 H7 116.4 . . ?
C1 C7 H7 116.4 . . ?
C7 C8 C9 124.1(4) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C8 C9 C10 112.9(3) . . ?
C8 C9 C16 111.0(4) . . ?
C10 C9 C16 112.7(4) . . ?
C8 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C16 C9 H9 106.6 . . ?
C15 C10 C11 118.0(5) . . ?
C15 C10 C9 120.1(4) . . ?
C11 C10 C9 121.9(4) . . ?
C12 C11 C10 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 118.2(6) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
N1 C16 C26 110.7(3) . . ?
N1 C16 C17 106.1(3) . . ?
C26 C16 C17 110.3(3) . . ?
N1 C16 C9 110.3(3) . . ?
C26 C16 C9 107.0(4) . . ?
C17 C16 C9 112.5(3) . . ?
C18 C17 C16 104.1(3) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 109.0 . . ?
C17 C18 C19 102.8(4) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
N1 C19 C20 122.0(4) . . ?
N1 C19 C18 114.9(4) . . ?
C20 C19 C18 123.1(4) . . ?
C21 C20 C25 118.3(4) . . ?
C21 C20 C19 121.8(4) . . ?
C25 C20 C19 119.9(4) . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 Cl1 118.9(4) . . ?
C22 C23 Cl1 119.3(5) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C20 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
O1 C26 O2 124.3(5) . . ?
O1 C26 C16 122.3(5) . . ?
O2 C26 C16 113.4(4) . . ?
C28 C27 O2 106.5(7) . . ?
C28 C27 H27A 110.4 . . ?
O2 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
O2 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C23 1.745(5) . ?
C1 C2 1.383(8) . ?
C1 C6 1.397(7) . ?
C1 C7 1.460(7) . ?
N1 C19 1.266(5) . ?
N1 C16 1.469(5) . ?
O1 C26 1.208(6) . ?
O2 C26 1.319(7) . ?
O2 C27 1.501(9) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C5 C4 1.354(13) . ?
C5 C6 1.403(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.366(12) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.319(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.512(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.514(7) . ?
C9 C16 1.567(6) . ?
C9 H9 0.9800 . ?
C10 C15 1.389(6) . ?
C10 C11 1.395(7) . ?
C11 C12 1.392(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C26 1.521(7) . ?
C16 C17 1.540(6) . ?
C17 C18 1.493(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.510(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.471(6) . ?
C20 C21 1.377(7) . ?
C20 C25 1.393(6) . ?
C21 C22 1.389(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(8) . ?
C24 C25 1.380(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.338(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
_geom_torsion_publ_flag
C6 C1 C2 C3 1.0(8) . . . . ?
C7 C1 C2 C3 -180.0(5) . . . . ?
C6 C5 C4 C3 -0.7(13) . . . . ?
C5 C4 C3 C2 -0.1(11) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
C7 C1 C6 C5 179.2(6) . . . . ?
C4 C5 C6 C1 1.5(11) . . . . ?
C2 C1 C7 C8 15.5(8) . . . . ?
C6 C1 C7 C8 -165.5(5) . . . . ?
C1 C7 C8 C9 -176.5(4) . . . . ?
C7 C8 C9 C10 -107.5(5) . . . . ?
C7 C8 C9 C16 124.9(5) . . . . ?
C8 C9 C10 C15 126.7(4) . . . . ?
C16 C9 C10 C15 -106.5(4) . . . . ?
C8 C9 C10 C11 -52.8(5) . . . . ?
C16 C9 C10 C11 74.0(4) . . . . ?
C15 C10 C11 C12 0.4(6) . . . . ?
C9 C10 C11 C12 180.0(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 -1.0(9) . . . . ?
C12 C13 C14 C15 0.7(9) . . . . ?
C13 C14 C15 C10 0.3(8) . . . . ?
C11 C10 C15 C14 -0.8(6) . . . . ?
C9 C10 C15 C14 179.6(4) . . . . ?
C19 N1 C16 C26 -129.2(4) . . . . ?
C19 N1 C16 C17 -9.6(4) . . . . ?
C19 N1 C16 C9 112.5(4) . . . . ?
C8 C9 C16 N1 65.4(5) . . . . ?
C10 C9 C16 N1 -62.4(4) . . . . ?
C8 C9 C16 C26 -55.1(4) . . . . ?
C10 C9 C16 C26 177.1(4) . . . . ?
C8 C9 C16 C17 -176.3(3) . . . . ?
C10 C9 C16 C17 55.9(4) . . . . ?
N1 C16 C17 C18 15.5(4) . . . . ?
C26 C16 C17 C18 135.4(4) . . . . ?
C9 C16 C17 C18 -105.2(4) . . . . ?
C16 C17 C18 C19 -15.0(5) . . . . ?
C16 N1 C19 C20 179.8(4) . . . . ?
C16 N1 C19 C18 -0.5(5) . . . . ?
C17 C18 C19 N1 10.6(6) . . . . ?
C17 C18 C19 C20 -169.8(4) . . . . ?
N1 C19 C20 C21 146.0(5) . . . . ?
C18 C19 C20 C21 -33.6(7) . . . . ?
N1 C19 C20 C25 -34.1(6) . . . . ?
C18 C19 C20 C25 146.3(5) . . . . ?
C25 C20 C21 C22 1.2(8) . . . . ?
C19 C20 C21 C22 -178.9(5) . . . . ?
C20 C21 C22 C23 -2.3(9) . . . . ?
C21 C22 C23 C24 1.5(9) . . . . ?
C21 C22 C23 Cl1 -178.4(5) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
Cl1 C23 C24 C25 -179.7(4) . . . . ?
C23 C24 C25 C20 -1.5(8) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C19 C20 C25 C24 -179.2(4) . . . . ?
C27 O2 C26 O1 -6.1(9) . . . . ?
C27 O2 C26 C16 172.8(5) . . . . ?
N1 C16 C26 O1 171.9(5) . . . . ?
C17 C16 C26 O1 54.8(6) . . . . ?
C9 C16 C26 O1 -67.9(6) . . . . ?
N1 C16 C26 O2 -7.0(6) . . . . ?
C17 C16 C26 O2 -124.1(5) . . . . ?
C9 C16 C26 O2 113.2(4) . . . . ?
C26 O2 C27 C28 97.1(9) . . . . ?
