#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:10:48 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133691.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_7133691
loop_
_publ_author_name
'Shi, Siyu'
'Gu, Mengyun'
'Chen, Danna'
'Li, Ruya'
'Shen, Zhiqiang'
'Huang, Jinqi'
'Yan, Wenjin'
_publ_section_title
;
 Organocatalytic enantio- and diastereoselective synthesis of
 trifluoro-ethylamine allenoate derivatives containing axial and central
 chiralities.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11116
_journal_page_last               11119
_journal_paper_doi               10.1039/d4cc03297g
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_sum            'C27 H25 F3 N2 O5 S'
_chemical_formula_weight         546.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.272(3)
_cell_length_b                   10.117(3)
_cell_length_c                   29.063(9)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.31
_cell_volume                     2726.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.139
_diffrn_reflns_theta_min         1.401
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6706
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.900
_reflns_number_gt                4326
_reflns_number_total             6839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03297g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133691--7133692.cif.
;
_cod_database_code               7133691
_shelx_shelxl_version_number     2014/7
_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   0.948
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
C1 C 0.0687(5) 0.4906(3) 0.05819(13) 0.0850(10) Uani 1 1 d . . . . .
H1 H 0.0900 0.5797 0.0542 0.102 Uiso 1 1 calc R U . . .
C2 C -0.0703(5) 0.4501(4) 0.06676(13) 0.0892(11) Uani 1 1 d . . . . .
H2 H -0.1434 0.5129 0.0686 0.107 Uiso 1 1 calc R U . . .
C3 C -0.1035(4) 0.3183(4) 0.07269(12) 0.0832(10) Uani 1 1 d . . . . .
H3 H -0.1984 0.2925 0.0779 0.100 Uiso 1 1 calc R U . . .
C4 C 0.0048(4) 0.2248(3) 0.07082(11) 0.0699(8) Uani 1 1 d . . . . .
H4 H -0.0166 0.1360 0.0753 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1456(3) 0.2637(3) 0.06218(9) 0.0589(7) Uani 1 1 d . . . . .
C6 C 0.2711(3) 0.1776(3) 0.05875(9) 0.0550(7) Uani 1 1 d . . . . .
C7 C 0.4062(4) 0.2596(3) 0.05010(10) 0.0630(8) Uani 1 1 d . . . . .
C8 C 0.1759(4) 0.3964(3) 0.05560(10) 0.0679(8) Uani 1 1 d . . . . .
C9 C 0.3919(3) -0.0297(2) 0.05964(9) 0.0556(7) Uani 1 1 d . . . . .
H9 H 0.4575 0.0060 0.0363 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3404(4) -0.1656(3) 0.04479(12) 0.0748(9) Uani 1 1 d . . . . .
C11 C 0.4696(3) -0.0372(2) 0.10559(9) 0.0504(6) Uani 1 1 d . . . . .
C12 C 0.6179(3) -0.0916(2) 0.10816(9) 0.0524(7) Uani 1 1 d . . . . .
C13 C 0.7220(4) -0.0661(3) 0.07512(11) 0.0680(8) Uani 1 1 d . . . . .
H13 H 0.6990 -0.0146 0.0496 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8596(4) -0.1165(3) 0.07974(13) 0.0781(9) Uani 1 1 d . . . . .
H14 H 0.9286 -0.0993 0.0573 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8947(4) -0.1911(3) 0.11684(14) 0.0845(11) Uani 1 1 d . . . . .
H15 H 0.9876 -0.2246 0.1200 0.101 Uiso 1 1 calc R U . . .
C16 C 0.7928(4) -0.2166(4) 0.14949(14) 0.0935(12) Uani 1 1 d . . . . .
H16 H 0.8172 -0.2671 0.1751 0.112 Uiso 1 1 calc R U . . .
C17 C 0.6555(4) -0.1691(3) 0.14518(11) 0.0730(9) Uani 1 1 d . . . . .
H17 H 0.5869 -0.1894 0.1674 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4011(3) -0.0016(2) 0.14282(9) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.3431(3) 0.0438(3) 0.18054(9) 0.0539(7) Uani 1 1 d . . . . .
C20 C 0.3535(4) 0.1849(3) 0.19436(11) 0.0639(8) Uani 1 1 d . . . . .
C22 C 0.2552(3) -0.1636(3) 0.21371(11) 0.0646(8) Uani 1 1 d . . . . .
C23 C 0.1554(4) -0.3384(3) 0.26230(11) 0.0697(8) Uani 1 1 d . . . . .
C24 C 0.2991(4) -0.3989(4) 0.27234(13) 0.0927(11) Uani 1 1 d . . . . .
H24A H 0.3602 -0.3906 0.2458 0.139 Uiso 1 1 calc R U . . .
H24B H 0.2867 -0.4908 0.2797 0.139 Uiso 1 1 calc R U . . .
H24C H 0.3426 -0.3543 0.2980 0.139 Uiso 1 1 calc R U . . .
C25 C 0.0642(5) -0.3294(4) 0.30555(14) 0.1072(14) Uani 1 1 d . . . . .
H25A H 0.1175 -0.2846 0.3292 0.161 Uiso 1 1 calc R U . . .
H25B H 0.0398 -0.4168 0.3158 0.161 Uiso 1 1 calc R U . . .
H25C H -0.0226 -0.2811 0.2990 0.161 Uiso 1 1 calc R U . . .
C26 C 0.0764(4) -0.4103(4) 0.22477(13) 0.1022(13) Uani 1 1 d . . . . .
H26A H -0.0119 -0.3647 0.2180 0.153 Uiso 1 1 calc R U . . .
H26B H 0.0551 -0.4986 0.2347 0.153 Uiso 1 1 calc R U . . .
H26C H 0.1355 -0.4134 0.1977 0.153 Uiso 1 1 calc R U . . .
C27 C 0.4413(6) 0.3988(3) 0.17470(17) 0.1227(17) Uani 1 1 d . . . . .
H27A H 0.3627 0.4506 0.1621 0.147 Uiso 1 1 calc R U . . .
H27B H 0.4411 0.4100 0.2078 0.147 Uiso 1 1 calc R U . . .
C28 C 0.5767(6) 0.4452(4) 0.15609(18) 0.1289(18) Uani 1 1 d . . . . .
H28A H 0.6545 0.3949 0.1691 0.193 Uiso 1 1 calc R U . . .
H28B H 0.5891 0.5369 0.1636 0.193 Uiso 1 1 calc R U . . .
H28C H 0.5764 0.4347 0.1233 0.193 Uiso 1 1 calc R U . . .
F1 F 0.2567(3) -0.22344(18) 0.07582(8) 0.1020(7) Uani 1 1 d . . . . .
F2 F 0.2632(3) -0.1600(2) 0.00622(8) 0.1085(7) Uani 1 1 d . . . . .
F3 F 0.4500(3) -0.2456(2) 0.03672(9) 0.1117(8) Uani 1 1 d . . . . .
N1 N 0.2635(3) 0.0527(2) 0.06219(7) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.2654(3) -0.0299(2) 0.21291(8) 0.0696(7) Uani 1 1 d . . . . .
H2A H 0.2204 0.0132 0.2340 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5273(3) 0.2197(2) 0.04780(8) 0.0748(6) Uani 1 1 d . . . . .
O2 O 0.3063(3) 0.2250(2) 0.23016(8) 0.0927(8) Uani 1 1 d . . . . .
O3 O 0.4201(3) 0.25887(19) 0.16333(8) 0.0781(6) Uani 1 1 d . . . . .
O4 O 0.1739(2) -0.1986(2) 0.25020(7) 0.0774(6) Uani 1 1 d . . . . .
O5 O 0.3095(3) -0.2354(2) 0.18611(8) 0.0863(7) Uani 1 1 d . . . . .
S1 S 0.35882(11) 0.42874(8) 0.04400(4) 0.0853(3) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 '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 C8 118.7(3) . . ?
C2 C1 H1 120.7 . . ?
C8 C1 H1 120.7 . . ?
C1 C2 C3 121.3(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C8 C5 C4 119.4(3) . . ?
C8 C5 C6 114.1(3) . . ?
C4 C5 C6 126.5(3) . . ?
N1 C6 C5 123.1(3) . . ?
N1 C6 C7 126.9(3) . . ?
C5 C6 C7 110.0(2) . . ?
O1 C7 C6 126.7(3) . . ?
O1 C7 S1 123.6(2) . . ?
C6 C7 S1 109.7(2) . . ?
C1 C8 C5 121.1(3) . . ?
C1 C8 S1 125.2(3) . . ?
C5 C8 S1 113.7(2) . . ?
N1 C9 C10 106.0(2) . . ?
N1 C9 C11 111.8(2) . . ?
C10 C9 C11 110.7(2) . . ?
N1 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C11 C9 H9 109.4 . . ?
F3 C10 F1 107.5(3) . . ?
F3 C10 F2 106.9(3) . . ?
F1 C10 F2 106.0(3) . . ?
F3 C10 C9 111.4(3) . . ?
F1 C10 C9 113.0(3) . . ?
F2 C10 C9 111.7(3) . . ?
C18 C11 C12 120.8(3) . . ?
C18 C11 C9 118.9(3) . . ?
C12 C11 C9 120.2(2) . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C11 119.1(2) . . ?
C13 C12 C11 122.8(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C11 173.9(3) . . ?
C18 C19 N2 126.1(2) . . ?
C18 C19 C20 122.6(3) . . ?
N2 C19 C20 111.3(2) . . ?
O2 C20 O3 124.7(3) . . ?
O2 C20 C19 122.4(3) . . ?
O3 C20 C19 112.9(3) . . ?
O5 C22 O4 127.2(3) . . ?
O5 C22 N2 124.5(3) . . ?
O4 C22 N2 108.3(2) . . ?
O4 C23 C24 109.7(3) . . ?
O4 C23 C26 110.5(3) . . ?
C24 C23 C26 112.2(3) . . ?
O4 C23 C25 101.9(3) . . ?
C24 C23 C25 111.1(3) . . ?
C26 C23 C25 111.0(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 O3 110.2(3) . . ?
C28 C27 H27A 109.6 . . ?
O3 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
O3 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
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 . . ?
C6 N1 C9 121.4(2) . . ?
C22 N2 C19 125.4(2) . . ?
C22 N2 H2A 117.3 . . ?
C19 N2 H2A 117.3 . . ?
C20 O3 C27 117.0(3) . . ?
C22 O4 C23 120.5(2) . . ?
C8 S1 C7 92.30(15) . . ?
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
C1 C2 1.375(5) . ?
C1 C8 1.379(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C8 1.385(4) . ?
C5 C6 1.456(4) . ?
C6 N1 1.270(3) . ?
C6 C7 1.524(4) . ?
C7 O1 1.195(4) . ?
C7 S1 1.776(3) . ?
C8 S1 1.760(3) . ?
C9 N1 1.455(4) . ?
C9 C10 1.518(4) . ?
C9 C11 1.519(4) . ?
C9 H9 0.9800 . ?
C10 F3 1.320(4) . ?
C10 F1 1.326(4) . ?
C10 F2 1.331(4) . ?
C11 C18 1.305(4) . ?
C11 C12 1.482(4) . ?
C12 C17 1.376(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.305(4) . ?
C19 N2 1.400(4) . ?
C19 C20 1.486(4) . ?
C20 O2 1.199(3) . ?
C20 O3 1.325(4) . ?
C22 O5 1.194(3) . ?
C22 O4 1.348(3) . ?
C22 N2 1.356(4) . ?
C23 O4 1.467(4) . ?
C23 C24 1.496(5) . ?
C23 C26 1.502(5) . ?
C23 C25 1.518(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.445(6) . ?
C27 O3 1.467(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N2 H2A 0.8600 . ?
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
C8 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C8 0.1(5) . . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C8 C5 C6 N1 -177.5(3) . . . . ?
C4 C5 C6 N1 2.1(4) . . . . ?
C8 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
N1 C6 C7 O1 -4.5(5) . . . . ?
C5 C6 C7 O1 176.2(3) . . . . ?
N1 C6 C7 S1 175.8(2) . . . . ?
C5 C6 C7 S1 -3.5(3) . . . . ?
C2 C1 C8 C5 -1.0(5) . . . . ?
C2 C1 C8 S1 178.9(3) . . . . ?
C4 C5 C8 C1 1.0(5) . . . . ?
C6 C5 C8 C1 -179.4(3) . . . . ?
C4 C5 C8 S1 -178.9(2) . . . . ?
C6 C5 C8 S1 0.7(3) . . . . ?
N1 C9 C10 F3 173.5(3) . . . . ?
C11 C9 C10 F3 -65.0(4) . . . . ?
N1 C9 C10 F1 -65.4(4) . . . . ?
C11 C9 C10 F1 56.1(4) . . . . ?
N1 C9 C10 F2 54.1(3) . . . . ?
C11 C9 C10 F2 175.6(3) . . . . ?
N1 C9 C11 C18 16.6(3) . . . . ?
C10 C9 C11 C18 -101.4(3) . . . . ?
N1 C9 C11 C12 -166.9(2) . . . . ?
C10 C9 C11 C12 75.1(3) . . . . ?
C18 C11 C12 C17 34.9(4) . . . . ?
C9 C11 C12 C17 -141.5(3) . . . . ?
C18 C11 C12 C13 -144.0(3) . . . . ?
C9 C11 C12 C13 39.5(3) . . . . ?
C17 C12 C13 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C12 -1.5(6) . . . . ?
C13 C12 C17 C16 1.5(5) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C18 C19 C20 O2 -176.1(3) . . . . ?
N2 C19 C20 O2 3.6(4) . . . . ?
C18 C19 C20 O3 3.5(4) . . . . ?
N2 C19 C20 O3 -176.8(3) . . . . ?
C5 C6 N1 C9 -178.5(2) . . . . ?
C7 C6 N1 C9 2.3(4) . . . . ?
C10 C9 N1 C6 -156.5(3) . . . . ?
C11 C9 N1 C6 82.7(3) . . . . ?
O5 C22 N2 C19 -1.6(6) . . . . ?
O4 C22 N2 C19 178.9(3) . . . . ?
C18 C19 N2 C22 9.9(5) . . . . ?
C20 C19 N2 C22 -169.7(3) . . . . ?
O2 C20 O3 C27 2.2(5) . . . . ?
C19 C20 O3 C27 -177.5(3) . . . . ?
C28 C27 O3 C20 145.2(4) . . . . ?
O5 C22 O4 C23 6.2(5) . . . . ?
N2 C22 O4 C23 -174.3(3) . . . . ?
C24 C23 O4 C22 59.8(4) . . . . ?
C26 C23 O4 C22 -64.4(4) . . . . ?
C25 C23 O4 C22 177.5(3) . . . . ?
C1 C8 S1 C7 177.7(3) . . . . ?
C5 C8 S1 C7 -2.4(3) . . . . ?
O1 C7 S1 C8 -176.4(3) . . . . ?
C6 C7 S1 C8 3.3(2) . . . . ?
