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#$Date: 2024-12-06 17:22:56 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133879.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_7133879
loop_
_publ_author_name
'Kumawat, Sandeep'
'Natte, Kishore'
_publ_section_title
;
 Accessing structurally diverse aryl difluoromethyl ethers with
 bromo(difluoro)acetic acid.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13935
_journal_page_last               13938
_journal_paper_doi               10.1039/d4cc04782f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C19 H14 F2 O5 S2'
_chemical_formula_sum            'C19 H14 F2 O5 S2'
_chemical_formula_weight         424.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.9870(10)
_cell_angle_beta                 97.5440(10)
_cell_angle_gamma                105.3410(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2477(2)
_cell_length_b                   9.2848(3)
_cell_length_c                   14.6674(4)
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.022
_cell_measurement_theta_min      2.330
_cell_volume                     920.97(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21103
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.212
_diffrn_reflns_theta_min         2.330
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8306.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0526
_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)+(0.0522P)²+1.0762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3312
_reflns_number_total             4075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04782f2.cif
_cod_data_source_block           mo_kn_sk_dfm_53_2
_cod_depositor_comments          'Adding full bibliography for 7133879.cif.'
_cod_database_code               7133879
_shelx_shelxl_version_number     2019/1
_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.
;
_diffrn_oxdiff_ac3_digest_hkl    41d81ba910ff5454bc6dc2ad74c45837e9406d
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-C19 \\sim O3-C19A
 with sigma of 0.02
 F1-C19 \\sim F1A-C19A
 with sigma of 0.02
 F2-C19 \\sim F2A-C19A
 with sigma of 0.02
 O3-F1 \\sim O3-F1A
 with sigma of 0.04
 O3-F2 \\sim O3-F2A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F1 \\sim C19 \\sim F2: within 2A with sigma of 0.0001 and sigma for terminal
atoms of 0.0002 within 2A
F1A \\sim C19A \\sim F2A: within 2A with sigma of 0.0001 and sigma for terminal
atoms of 0.0002 within 2A
Uanis(F1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.0001 and sigma for terminal atoms of 0.0002
Uanis(F1A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma
of 0.0001 and sigma for terminal atoms of 0.0002
4. Others
 Sof(F1A)=Sof(F2A)=Sof(C19A)=Sof(H19A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(C19)=Sof(H00S)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H00S), C19A(H19A)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C18(H18), C5(H5), C1(H1), C9(H9), C4(H4), C14(H14),
 C17(H17), C3(H3), C16(H16), C15(H15), C2(H2)
;
_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S2 S 0.86194(9) 0.68675(8) 0.33063(5) 0.03755(18) Uani 1 1 d . . . . .
S1 S 0.27085(9) 0.36021(8) 0.04181(4) 0.03728(18) Uani 1 1 d . . . . .
O1 O 0.1704(3) 0.4091(2) -0.03275(13) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.9237(3) 0.5638(3) 0.28442(14) 0.0501(5) Uani 1 1 d . . . . .
O2 O 0.4244(3) 0.2948(2) 0.02452(15) 0.0518(5) Uani 1 1 d . . . . .
O3 O 0.6107(3) 0.8945(2) 0.35894(16) 0.0571(6) Uani 1 1 d D . . . .
O4 O 0.9825(3) 0.8408(2) 0.34137(15) 0.0532(5) Uani 1 1 d . . . . .
F1 F 0.5110(10) 1.0810(5) 0.3076(3) 0.0700(8) Uani 0.693(17) 1 d D U P A 1
F2 F 0.6210(10) 1.0982(5) 0.4561(3) 0.0701(8) Uani 0.693(17) 1 d D U P A 1
C12 C 0.5492(4) 0.5400(3) 0.19135(17) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.617148 0.469170 0.177846 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8217(4) 0.6548(3) 0.44226(18) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6276(3) 0.6660(3) 0.26535(17) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.0945(4) 0.2293(3) 0.08336(17) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.3687(4) 0.5203(3) 0.13759(17) 0.0342(5) Uani 1 1 d . . . . .
C10 C 0.5247(4) 0.7720(3) 0.28458(19) 0.0385(6) Uani 1 1 d . . . . .
C8 C 0.2660(4) 0.6237(3) 0.1569(2) 0.0438(6) Uani 1 1 d . . . . .
H8 H 0.144593 0.608756 0.120537 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7592(4) 0.5072(3) 0.4541(2) 0.0464(7) Uani 1 1 d . . . . .
H18 H 0.731959 0.424884 0.403131 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1409(5) 0.1098(3) 0.1155(2) 0.0475(7) Uani 1 1 d . . . . .
H5 H 0.266025 0.100476 0.118410 0.057 Uiso 1 1 calc R U . . .
C1 C -0.0900(4) 0.2460(4) 0.0797(2) 0.0530(8) Uani 1 1 d . . . . .
H1 H -0.119701 0.327377 0.058433 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3438(4) 0.7494(3) 0.2303(2) 0.0467(7) Uani 1 1 d . . . . .
H9 H 0.274662 0.819446 0.243487 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0015(5) 0.0044(4) 0.1432(2) 0.0578(8) Uani 1 1 d . . . . .
H4 H 0.027463 -0.077236 0.164489 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8609(5) 0.7780(4) 0.5176(2) 0.0551(8) Uani 1 1 d . . . . .
H14 H 0.901336 0.877750 0.509084 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7374(5) 0.4830(4) 0.5430(3) 0.0583(8) Uani 1 1 d . . . . .
H17 H 0.694497 0.383654 0.551863 0.070 Uiso 1 1 calc R U . . .
C3 C -0.1844(6) 0.0190(4) 0.1398(2) 0.0605(9) Uani 1 1 d . . . . .
H3 H -0.279270 -0.052533 0.158840 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7787(5) 0.6043(5) 0.6181(2) 0.0626(9) Uani 1 1 d . . . . .
H16 H 0.765435 0.587063 0.677846 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8389(6) 0.7499(5) 0.6055(2) 0.0668(10) Uani 1 1 d . . . . .
H15 H 0.865708 0.831615 0.656740 0.080 Uiso 1 1 calc R U . . .
C2 C -0.2295(5) 0.1388(4) 0.1082(3) 0.0675(10) Uani 1 1 d . . . . .
H2 H -0.354616 0.147907 0.106121 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5163(11) 1.0034(7) 0.3748(5) 0.0700(8) Uani 0.693(17) 1 d D U P A 1
H00S H 0.383611 0.955793 0.383208 0.084 Uiso 0.693(17) 1 calc R U P A 1
F1A F 0.582(3) 1.1005(13) 0.3137(7) 0.0854(13) Uani 0.307(17) 1 d D U P A 2
F2A F 0.691(3) 1.1133(12) 0.4499(7) 0.0855(13) Uani 0.307(17) 1 d D U P A 2
C19A C 0.544(3) 1.0163(17) 0.3764(12) 0.0854(13) Uani 0.307(17) 1 d D U P A 2
H19A H 0.411005 0.995251 0.389504 0.103 Uiso 0.307(17) 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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'
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
O5 S2 O4 118.74(14) . . ?
O5 S2 C13 108.22(12) . . ?
O5 S2 C11 105.68(12) . . ?
O4 S2 C13 108.98(13) . . ?
O4 S2 C11 109.08(12) . . ?
C13 S2 C11 105.33(12) . . ?
O1 S1 C6 107.68(12) . . ?
O1 S1 C7 107.57(12) . . ?
O2 S1 O1 119.62(13) . . ?
O2 S1 C6 108.63(13) . . ?
O2 S1 C7 107.45(12) . . ?
C6 S1 C7 104.95(12) . . ?
C19 O3 C10 117.2(3) . . ?
C19A O3 C10 123.1(7) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C7 119.4(2) . . ?
C7 C12 H12 120.3 . . ?
C18 C13 S2 119.3(2) . . ?
C18 C13 C14 120.9(3) . . ?
C14 C13 S2 119.8(2) . . ?
C12 C11 S2 117.27(18) . . ?
C12 C11 C10 119.8(2) . . ?
C10 C11 S2 122.9(2) . . ?
C5 C6 S1 119.7(2) . . ?
C5 C6 C1 121.3(3) . . ?
C1 C6 S1 118.9(2) . . ?
C12 C7 S1 119.2(2) . . ?
C8 C7 S1 119.8(2) . . ?
C8 C7 C12 121.0(2) . . ?
O3 C10 C11 116.9(2) . . ?
O3 C10 C9 123.3(2) . . ?
C9 C10 C11 119.9(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C1 H1 120.8 . . ?
C6 C1 C2 118.5(3) . . ?
C2 C1 H1 120.8 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
O3 C19 H00S 109.8 . . ?
F1 C19 O3 113.6(6) . . ?
F1 C19 F2 109.7(5) . . ?
F1 C19 H00S 109.8 . . ?
F2 C19 O3 103.9(5) . . ?
F2 C19 H00S 109.8 . . ?
O3 C19A F2A 100.7(11) . . ?
O3 C19A H19A 115.8 . . ?
F1A C19A O3 110.1(14) . . ?
F1A C19A F2A 95.9(13) . . ?
F1A C19A H19A 115.8 . . ?
F2A C19A H19A 115.8 . . ?
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
S2 O5 1.430(2) . ?
S2 O4 1.435(2) . ?
S2 C13 1.761(3) . ?
S2 C11 1.782(2) . ?
S1 O1 1.438(2) . ?
S1 O2 1.432(2) . ?
S1 C6 1.767(3) . ?
S1 C7 1.772(3) . ?
O3 C10 1.374(3) . ?
O3 C19 1.367(7) . ?
O3 C19A 1.343(14) . ?
F1 C19 1.320(7) . ?
F2 C19 1.349(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(4) . ?
C12 C7 1.386(3) . ?
C13 C18 1.374(4) . ?
C13 C14 1.384(4) . ?
C11 C10 1.397(4) . ?
C6 C5 1.380(4) . ?
C6 C1 1.381(4) . ?
C7 C8 1.377(4) . ?
C10 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.383(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(4) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.363(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.375(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(5) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C19 H00S 0.9800 . ?
F1A C19A 1.317(15) . ?
F2A C19A 1.403(15) . ?
C19A H19A 0.9800 . ?
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
S2 C13 C18 C17 176.7(2) . . . . ?
S2 C13 C14 C15 -176.3(3) . . . . ?
S2 C11 C10 O3 -1.5(3) . . . . ?
S2 C11 C10 C9 179.3(2) . . . . ?
S1 C6 C5 C4 -176.8(2) . . . . ?
S1 C6 C1 C2 177.0(3) . . . . ?
S1 C7 C8 C9 -178.9(2) . . . . ?
O1 S1 C6 C5 146.7(2) . . . . ?
O1 S1 C6 C1 -30.9(3) . . . . ?
O1 S1 C7 C12 -143.0(2) . . . . ?
O1 S1 C7 C8 36.4(2) . . . . ?
O5 S2 C13 C18 -31.2(2) . . . . ?
O5 S2 C13 C14 146.2(2) . . . . ?
O5 S2 C11 C12 3.5(2) . . . . ?
O5 S2 C11 C10 -175.1(2) . . . . ?
O2 S1 C6 C5 15.8(3) . . . . ?
O2 S1 C6 C1 -161.8(2) . . . . ?
O2 S1 C7 C12 -12.9(2) . . . . ?
O2 S1 C7 C8 166.4(2) . . . . ?
O3 C10 C9 C8 -179.8(3) . . . . ?
O4 S2 C13 C18 -161.6(2) . . . . ?
O4 S2 C13 C14 15.7(3) . . . . ?
O4 S2 C11 C12 132.2(2) . . . . ?
O4 S2 C11 C10 -46.3(2) . . . . ?
C12 C11 C10 O3 -180.0(2) . . . . ?
C12 C11 C10 C9 0.8(4) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C13 S2 C11 C12 -111.0(2) . . . . ?
C13 S2 C11 C10 70.5(2) . . . . ?
C13 C18 C17 C16 -0.4(5) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C11 S2 C13 C18 81.5(2) . . . . ?
C11 S2 C13 C14 -101.2(2) . . . . ?
C11 C12 C7 S1 179.04(18) . . . . ?
C11 C12 C7 C8 -0.3(4) . . . . ?
C11 C10 C9 C8 -0.7(4) . . . . ?
C6 S1 C7 C12 102.6(2) . . . . ?
C6 S1 C7 C8 -78.1(2) . . . . ?
C6 C5 C4 C3 -0.6(5) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C7 S1 C6 C5 -98.9(2) . . . . ?
C7 S1 C6 C1 83.5(3) . . . . ?
C7 C12 C11 S2 -178.97(19) . . . . ?
C7 C12 C11 C10 -0.4(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C10 O3 C19 F1 -67.2(6) . . . . ?
C10 O3 C19 F2 173.6(4) . . . . ?
C10 O3 C19A F1A -72.7(14) . . . . ?
C10 O3 C19A F2A -173.1(7) . . . . ?
C18 C13 C14 C15 1.0(5) . . . . ?
C18 C17 C16 C15 0.9(5) . . . . ?
C5 C6 C1 C2 -0.6(5) . . . . ?
C5 C4 C3 C2 0.2(6) . . . . ?
C1 C6 C5 C4 0.8(4) . . . . ?
C4 C3 C2 C1 0.0(6) . . . . ?
C14 C13 C18 C17 -0.6(4) . . . . ?
C17 C16 C15 C14 -0.5(6) . . . . ?
C19 O3 C10 C11 176.3(4) . . . . ?
C19 O3 C10 C9 -4.5(5) . . . . ?
C19A O3 C10 C11 169.5(10) . . . . ?
C19A O3 C10 C9 -11.4(11) . . . . ?
