#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:53:58 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160073.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_7160073
loop_
_publ_author_name
'Zhao, Jun-Bo'
'Yang, Jing-Kui'
_publ_section_title
;
 Synthesis of fused-pyran derivatives via a base-mediated
 annulation of bis-allenoates followed by auto-oxidation in air.
;
_journal_issue                   32
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6543
_journal_page_last               6549
_journal_paper_doi               10.1039/d4ob00835a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C25 H19 F3 O4'
_chemical_formula_sum            'C25 H19 F3 O4'
_chemical_formula_weight         440.40
_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             2024-01-15
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-01-27 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.196(6)
_cell_angle_beta                 113.780(6)
_cell_angle_gamma                92.477(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6264(17)
_cell_length_b                   10.7417(18)
_cell_length_c                   11.025(2)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.32
_cell_volume                     1029.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         2.044
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.9378.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0815
_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)+(0.1345P)²+0.4503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3595
_reflns_number_total             5079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00835a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7160072--7160073.cif.'
_cod_database_code               7160073
_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_max   0.967
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim F1 \\sim F2 \\sim F3 \\sim F1A \\sim F2A \\sim F3A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Rigid body (RIGU) restrains
 C2, F1, F2, F3, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C16(H16), C23(H23), C24(H24),
 C28(H28), C29(H29)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
O1 O 0.54481(18) 0.50096(13) 0.21409(17) 0.0518(4) Uani 1 1 d . . . . .
C1 C 1.0544(4) 0.1717(3) -0.0227(4) 0.0890(11) Uani 1 1 d . . . . .
H1A H 1.007879 0.204775 -0.105233 0.133 Uiso 1 1 calc R U . . .
H1B H 1.094433 0.094017 -0.038836 0.133 Uiso 1 1 calc R U . . .
H1C H 1.135831 0.231471 0.041280 0.133 Uiso 1 1 calc R U . . .
O2 O 0.6616(3) 0.91809(19) 0.1193(3) 0.1015(9) Uani 1 1 d . . . . .
O3 O 0.4326(3) 0.31253(19) 0.2936(3) 0.0980(9) Uani 1 1 d . . . . .
C2 C -0.0462(5) 0.2146(4) 0.5462(5) 0.1004(9) Uani 1 1 d . U . . .
C3 C 0.0598(3) 0.2614(3) 0.4912(3) 0.0715(8) Uani 1 1 d . . . . .
C4 C 0.1200(3) 0.3861(3) 0.5281(3) 0.0656(7) Uani 1 1 d . . . . .
H4 H 0.094630 0.439909 0.587287 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2184(3) 0.4304(2) 0.4764(3) 0.0583(6) Uani 1 1 d . . . . .
H5 H 0.259583 0.514349 0.501198 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2560(3) 0.3505(2) 0.3877(3) 0.0545(6) Uani 1 1 d . . . . .
C7 C 0.3646(3) 0.3922(2) 0.3296(3) 0.0608(6) Uani 1 1 d . . . . .
C8 C 0.3785(3) 0.5246(2) 0.3182(3) 0.0547(6) Uani 1 1 d . . . . .
H8 H 0.322925 0.577187 0.350868 0.066 Uiso 1 1 calc R U . . .
C9 C 0.4658(3) 0.5791(2) 0.2639(2) 0.0494(5) Uani 1 1 d . . . . .
C10 C 0.6351(3) 0.54228(19) 0.1552(2) 0.0472(5) Uani 1 1 d . . . . .
C11 C 0.7145(3) 0.44064(19) 0.1199(2) 0.0481(5) Uani 1 1 d . . . . .
C12 C 0.6952(3) 0.3194(2) 0.1466(3) 0.0522(5) Uani 1 1 d . . . . .
H12 H 0.629095 0.302056 0.186173 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7730(3) 0.2246(2) 0.1151(3) 0.0571(6) Uani 1 1 d . . . . .
H13 H 0.758682 0.143994 0.133255 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8723(3) 0.2493(2) 0.0565(3) 0.0562(6) Uani 1 1 d . . . . .
O15 O 0.9431(2) 0.14896(17) 0.0289(2) 0.0752(6) Uani 1 1 d . . . . .
C16 C 0.6445(3) 0.6636(2) 0.1402(3) 0.0538(6) Uani 1 1 d . . . . .
H16 H 0.701864 0.691217 0.096326 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5663(3) 0.7505(2) 0.1916(3) 0.0517(5) Uani 1 1 d . . . . .
C18 C 0.4819(3) 0.7120(2) 0.2559(2) 0.0506(5) Uani 1 1 d . . . . .
C19 C 0.4042(4) 0.8023(2) 0.3175(3) 0.0659(7) Uani 1 1 d . . . . .
H19A H 0.421167 0.784232 0.406114 0.079 Uiso 1 1 calc R U . . .
H19B H 0.295176 0.791157 0.262777 0.079 Uiso 1 1 calc R U . . .
C20 C 0.4658(7) 0.9382(3) 0.3283(5) 0.1272(19) Uani 1 1 d . . . . .
H20A H 0.393713 0.992443 0.342043 0.153 Uiso 1 1 calc R U . . .
H20B H 0.560225 0.956412 0.408596 0.153 Uiso 1 1 calc R U . . .
C21 C 0.4945(5) 0.9734(3) 0.2219(5) 0.0960(12) Uani 1 1 d . . . . .
H21A H 0.549995 1.056906 0.250289 0.115 Uiso 1 1 calc R U . . .
H21B H 0.397834 0.978583 0.147708 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5831(3) 0.8859(2) 0.1738(3) 0.0691(7) Uani 1 1 d . . . . .
C23 C 0.0973(4) 0.1807(3) 0.4040(4) 0.0806(9) Uani 1 1 d . . . . .
H23 H 0.055581 0.096931 0.379016 0.097 Uiso 1 1 calc R U . . .
C24 C 0.1971(4) 0.2251(3) 0.3540(3) 0.0701(7) Uani 1 1 d . . . . .
H24 H 0.224921 0.170324 0.297320 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8113(3) 0.4622(2) 0.0575(3) 0.0701(8) Uani 1 1 d . . . . .
H28 H 0.823306 0.541874 0.036318 0.084 Uiso 1 1 calc R U . . .
C29 C 0.8896(4) 0.3682(2) 0.0265(4) 0.0722(8) Uani 1 1 d . . . . .
H29 H 0.954275 0.384910 -0.014678 0.087 Uiso 1 1 calc R U . . .
F1 F 0.0165(7) 0.1301(4) 0.6290(5) 0.1236(15) Uani 0.651(5) 1 d . U P A 1
F2 F -0.0596(5) 0.3043(4) 0.6443(5) 0.1135(13) Uani 0.651(5) 1 d . U P A 1
F3 F -0.1744(7) 0.1771(9) 0.4668(7) 0.180(3) Uani 0.651(5) 1 d . U P A 1
F1A F -0.0095(15) 0.1973(14) 0.6497(12) 0.161(3) Uani 0.349(5) 1 d . U P A 2
F2A F -0.1886(9) 0.2609(7) 0.4834(10) 0.107(2) Uani 0.349(5) 1 d . U P A 2
F3A F -0.1259(9) 0.0900(7) 0.4708(11) 0.116(2) Uani 0.349(5) 1 d . 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'
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
C9 O1 C10 123.03(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O15 C1 H1A 109.5 . . ?
O15 C1 H1B 109.5 . . ?
O15 C1 H1C 109.5 . . ?
F1 C2 C3 111.1(4) . . ?
F1 C2 F2 95.9(4) . . ?
F2 C2 C3 113.0(3) . . ?
F3 C2 C3 116.8(5) . . ?
F3 C2 F1 111.7(5) . . ?
F3 C2 F2 106.3(5) . . ?
F1A C2 C3 123.5(8) . . ?
F1A C2 F2A 118.8(9) . . ?
F1A C2 F3A 101.2(9) . . ?
F2A C2 C3 109.3(4) . . ?
F2A C2 F3A 85.6(5) . . ?
F3A C2 C3 110.6(4) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 C23 120.7(2) . . ?
C23 C3 C2 120.1(3) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 123.1(2) . . ?
C24 C6 C5 119.3(2) . . ?
C24 C6 C7 117.5(2) . . ?
O3 C7 C6 118.2(2) . . ?
O3 C7 C8 124.6(2) . . ?
C8 C7 C6 117.2(2) . . ?
C7 C8 H8 117.1 . . ?
C9 C8 C7 125.8(2) . . ?
C9 C8 H8 117.1 . . ?
O1 C9 C18 117.86(18) . . ?
C8 C9 O1 116.71(19) . . ?
C8 C9 C18 125.4(2) . . ?
O1 C10 C11 111.41(17) . . ?
C16 C10 O1 119.84(19) . . ?
C16 C10 C11 128.7(2) . . ?
C12 C11 C10 121.30(19) . . ?
C28 C11 C10 120.79(19) . . ?
C28 C11 C12 117.9(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
O15 C14 C13 115.6(2) . . ?
O15 C14 C29 124.8(2) . . ?
C29 C14 C13 119.5(2) . . ?
C14 O15 C1 117.6(2) . . ?
C10 C16 H16 120.1 . . ?
C10 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C22 117.5(2) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 C22 121.6(2) . . ?
C9 C18 C19 119.4(2) . . ?
C17 C18 C9 118.27(19) . . ?
C17 C18 C19 122.3(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.7(2) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 107.6 . . ?
C19 C20 H20B 107.6 . . ?
H20A C20 H20B 107.1 . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.2(3) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
O2 C22 C17 120.2(2) . . ?
O2 C22 C21 123.2(2) . . ?
C21 C22 C17 116.5(2) . . ?
C3 C23 H23 120.2 . . ?
C3 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C6 C24 H24 119.8 . . ?
C23 C24 C6 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C11 C28 H28 119.3 . . ?
C29 C28 C11 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C14 C29 H29 120.0 . . ?
C28 C29 C14 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
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
O1 C9 1.364(2) . ?
O1 C10 1.367(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O15 1.426(3) . ?
O2 C22 1.202(3) . ?
O3 C7 1.222(3) . ?
C2 C3 1.481(4) . ?
C2 F1 1.354(6) . ?
C2 F2 1.407(6) . ?
C2 F3 1.203(7) . ?
C2 F1A 1.094(11) . ?
C2 F2A 1.409(9) . ?
C2 F3A 1.479(9) . ?
C3 C4 1.379(4) . ?
C3 C23 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 C7 1.509(3) . ?
C6 C24 1.383(4) . ?
C7 C8 1.449(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(3) . ?
C9 C18 1.447(3) . ?
C10 C11 1.461(3) . ?
C10 C16 1.338(3) . ?
C11 C12 1.391(3) . ?
C11 C28 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 O15 1.367(3) . ?
C14 C29 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.424(3) . ?
C17 C18 1.357(3) . ?
C17 C22 1.503(3) . ?
C18 C19 1.506(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.523(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.400(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.484(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
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
O1 C9 C18 C17 4.3(3) . . . . ?
O1 C9 C18 C19 -176.2(2) . . . . ?
O1 C10 C11 C12 -0.3(3) . . . . ?
O1 C10 C11 C28 179.3(2) . . . . ?
O1 C10 C16 C17 3.1(4) . . . . ?
O3 C7 C8 C9 1.4(5) . . . . ?
C2 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C23 C24 -179.6(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C3 C23 C24 C6 -1.9(5) . . . . ?
C4 C3 C23 C24 0.5(5) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C24 -1.6(4) . . . . ?
C5 C6 C7 O3 154.4(3) . . . . ?
C5 C6 C7 C8 -26.7(4) . . . . ?
C5 C6 C24 C23 2.4(4) . . . . ?
C6 C7 C8 C9 -177.4(2) . . . . ?
C7 C6 C24 C23 179.9(3) . . . . ?
C7 C8 C9 O1 1.1(4) . . . . ?
C7 C8 C9 C18 -178.4(3) . . . . ?
C8 C9 C18 C17 -176.2(2) . . . . ?
C8 C9 C18 C19 3.3(4) . . . . ?
C9 O1 C10 C11 175.9(2) . . . . ?
C9 O1 C10 C16 -2.4(4) . . . . ?
C9 C18 C19 C20 166.2(3) . . . . ?
C10 O1 C9 C8 179.1(2) . . . . ?
C10 O1 C9 C18 -1.3(3) . . . . ?
C10 C11 C12 C13 -178.8(2) . . . . ?
C10 C11 C28 C29 178.4(3) . . . . ?
C10 C16 C17 C18 0.0(4) . . . . ?
C10 C16 C17 C22 179.0(2) . . . . ?
C11 C10 C16 C17 -174.9(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C11 C28 C29 C14 0.4(5) . . . . ?
C12 C11 C28 C29 -1.9(5) . . . . ?
C12 C13 C14 O15 -179.8(2) . . . . ?
C12 C13 C14 C29 -1.8(4) . . . . ?
C13 C14 O15 C1 -175.7(3) . . . . ?
C13 C14 C29 C28 1.5(5) . . . . ?
O15 C14 C29 C28 179.3(3) . . . . ?
C16 C10 C11 C12 177.9(3) . . . . ?
C16 C10 C11 C28 -2.5(4) . . . . ?
C16 C17 C18 C9 -3.7(4) . . . . ?
C16 C17 C18 C19 176.9(2) . . . . ?
C16 C17 C22 O2 -0.9(5) . . . . ?
C16 C17 C22 C21 177.0(3) . . . . ?
C17 C18 C19 C20 -14.3(4) . . . . ?
C18 C17 C22 O2 178.2(3) . . . . ?
C18 C17 C22 C21 -3.9(5) . . . . ?
C18 C19 C20 C21 40.6(6) . . . . ?
C19 C20 C21 C22 -48.1(7) . . . . ?
C20 C21 C22 O2 -153.9(4) . . . . ?
C20 C21 C22 C17 28.3(5) . . . . ?
C22 C17 C18 C9 177.3(2) . . . . ?
C22 C17 C18 C19 -2.1(4) . . . . ?
C23 C3 C4 C5 0.3(5) . . . . ?
C24 C6 C7 O3 -23.0(4) . . . . ?
C24 C6 C7 C8 155.9(3) . . . . ?
C28 C11 C12 C13 1.6(4) . . . . ?
C29 C14 O15 C1 6.4(5) . . . . ?
F1 C2 C3 C4 -113.1(4) . . . . ?
F1 C2 C3 C23 66.9(6) . . . . ?
F2 C2 C3 C4 -6.6(5) . . . . ?
F2 C2 C3 C23 173.5(4) . . . . ?
F3 C2 C3 C4 117.1(7) . . . . ?
F3 C2 C3 C23 -62.8(7) . . . . ?
F1A C2 C3 C4 -73.9(12) . . . . ?
F1A C2 C3 C23 106.2(12) . . . . ?
F2A C2 C3 C4 73.7(6) . . . . ?
F2A C2 C3 C23 -106.2(6) . . . . ?
F3A C2 C3 C4 166.3(5) . . . . ?
F3A C2 C3 C23 -13.7(6) . . . . ?
