#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:29:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128681.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_7128681
loop_
_publ_author_name
'Sanz-Vidal, Alvaro'
'Gaviña, Daniel'
'Sotorríos, Lia'
'Gómez-Bengoa, Enrique'
'López Ortiz, Fernando'
'Sánchez-Roselló, María'
'Del Pozo, Carlos'
_publ_section_title
;
 Unexpected metal-free synthesis of trifluoromethyl arenes via
 tandem coupling of dicyanoalkenes and conjugated fluorinated sulfinyl
 imines.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8023
_journal_page_last               8026
_journal_paper_doi               10.1039/d1cc03161a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C22 H17 F3 O'
_chemical_formula_sum            'C22 H17 F3 O'
_chemical_formula_weight         354.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-10T16:04:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-03-12 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.278(3)
_cell_angle_beta                 94.538(3)
_cell_angle_gamma                113.082(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7235(4)
_cell_length_b                   9.8806(3)
_cell_length_c                   10.7952(4)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.326
_cell_measurement_theta_min      4.962
_cell_volume                     834.34(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -32.00   1.00    1.00    --  -42.13  38.00 -30.00   30
  2  ω    -30.00  -3.00   1.00    1.00    --  -42.13  38.00 -30.00   27
  3  ω     18.00 112.00   1.00    1.00    --   42.13  38.00 150.00   94
  4  ω    -32.00  63.00   1.00    1.00    --   42.13 -38.00 -30.00   95
  5  ω      5.00  97.00   1.00    1.00    --   42.13-125.00 -90.00   92
  6  ω     36.00  68.00   1.00    1.00    --  107.93 -45.00  30.00   32
  7  ω     32.00  61.00   1.00    1.00    --  107.93 -30.00 -60.00   29
  8  ω     35.00  63.00   1.00    1.00    --  107.93 -45.00  90.00   28
  9  ω     50.00  76.00   1.00    1.00    --  107.93 -45.00-180.00   26
 10  ω     37.00 104.00   1.00    1.00    --  107.93-125.00 150.00   67
 11  ω    107.00 134.00   1.00    1.00    --  107.93 -77.00-180.00   27
 12  ω     38.00  65.00   1.00    1.00    --  107.93 -45.00   0.00   27
 13  ω     38.00  65.00   1.00    1.00    --  107.93 -30.00-150.00   27
 14  ω     30.00  94.00   1.00    1.00    --  107.93 -94.00  30.00   64
 15  ω     36.00 118.00   1.00    1.00    --  107.93-125.00-150.00   82
 16  ω     32.00  65.00   1.00    1.00    --  107.93 -77.00-180.00   33
 17  ω     35.00  85.00   1.00    1.00    --  107.93-104.00  -8.00   50
 18  ω     26.00  52.00   1.00    1.00    --  107.93 -94.00-120.00   26
 19  ω     55.00 109.00   1.00    1.00    --  107.93 -94.00-120.00   54
 20  ω     87.00 157.00   1.00    1.00    --  107.93  30.00 -30.00   70
 21  ω     25.00 158.00   1.00    1.00    --  107.93   0.00 -60.00  133
;
_diffrn_measurement_device       'four-circleκ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1445279
_diffrn_orient_matrix_UB_12      0.0235626
_diffrn_orient_matrix_UB_13      0.1043515
_diffrn_orient_matrix_UB_21      -0.1258945
_diffrn_orient_matrix_UB_22      -0.0402548
_diffrn_orient_matrix_UB_23      0.0946068
_diffrn_orient_matrix_UB_31      -0.0322835
_diffrn_orient_matrix_UB_32      -0.1669436
_diffrn_orient_matrix_UB_33      -0.0399505
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5454
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         4.976
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.698
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.336
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+0.2674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0
_reflns_number_gt                2879
_reflns_number_total             3047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03161a2.cif
_cod_data_source_block           a20180220_as551
_cod_depositor_comments
'Adding full bibliography for 7128680--7128681.cif.'
_cod_database_code               7128681
loop_
_symmetry_equiv_pos_as_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
F1 F 0.05681(9) 0.37176(8) 0.01895(7) 0.02853(19) Uani 1 1 d . . . . .
F2 F 0.07001(10) 0.50167(10) 0.20160(8) 0.0373(2) Uani 1 1 d . . . . .
F3 F 0.16217(10) 0.32906(9) 0.18742(9) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.35338(11) 0.74261(10) -0.43765(8) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.44502(15) 0.80508(13) -0.31781(11) 0.0203(2) Uani 1 1 d . . . . .
C2 C 0.43114(14) 0.72782(13) -0.21993(11) 0.0190(2) Uani 1 1 d . . . . .
H2 H 0.354158 0.625236 -0.233558 0.023 Uiso 1 1 calc R . . . .
C3 C 0.53110(14) 0.80149(13) -0.10057(11) 0.0180(2) Uani 1 1 d . . . . .
C4 C 0.50654(14) 0.72685(13) 0.00942(11) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.35047(14) 0.61453(13) 0.01549(11) 0.0190(2) Uani 1 1 d . . . . .
H5 H 0.260594 0.581255 -0.053393 0.023 Uiso 1 1 calc R . . . .
C6 C 0.32626(14) 0.55137(12) 0.12184(11) 0.0191(2) Uani 1 1 d . . . . .
C7 C 0.45756(15) 0.59691(13) 0.22206(11) 0.0201(2) Uani 1 1 d . . . . .
H7 H 0.43992 0.551839 0.294038 0.024 Uiso 1 1 calc R . . . .
C8 C 0.61526(15) 0.70845(13) 0.21776(11) 0.0193(2) Uani 1 1 d . . . . .
C9 C 0.63953(14) 0.77706(12) 0.11232(11) 0.0182(2) Uani 1 1 d . . . . .
C10 C 0.80018(14) 0.90888(13) 0.10532(11) 0.0212(3) Uani 1 1 d . . . . .
H10A H 0.870561 0.873067 0.053149 0.025 Uiso 1 1 calc R . . . .
H10B H 0.865175 0.957087 0.191745 0.025 Uiso 1 1 calc R . . . .
C11 C 0.75848(15) 1.02345(13) 0.04658(11) 0.0219(3) Uani 1 1 d . . . . .
H11A H 0.698232 1.066884 0.103441 0.026 Uiso 1 1 calc R . . . .
H11B H 0.864324 1.106304 0.037457 0.026 Uiso 1 1 calc R . . . .
C12 C 0.65001(14) 0.95013(13) -0.08186(11) 0.0198(2) Uani 1 1 d . . . . .
C13 C 0.66035(15) 1.02594(14) -0.18133(12) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.739027 1.127838 -0.168772 0.028 Uiso 1 1 calc R . . . .
C14 C 0.55833(16) 0.95581(14) -0.29803(12) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.565348 1.00983 -0.364167 0.029 Uiso 1 1 calc R . . . .
C15 C 0.24362(19) 0.58670(15) -0.46238(13) 0.0319(3) Uani 1 1 d . . . . .
H15A H 0.187256 0.554519 -0.550861 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.158804 0.570051 -0.40551 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.309337 0.52833 -0.447769 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.15605(15) 0.43885(13) 0.13217(11) 0.0222(3) Uani 1 1 d . . . . .
C17 C 0.75300(15) 0.75030(13) 0.32688(11) 0.0202(2) Uani 1 1 d . . . . .
C18 C 0.72458(16) 0.78514(14) 0.45107(11) 0.0231(3) Uani 1 1 d . . . . .
H18 H 0.618908 0.785831 0.465729 0.028 Uiso 1 1 calc R . . . .
C19 C 0.85012(17) 0.81889(14) 0.55360(12) 0.0267(3) Uani 1 1 d . . . . .
H19 H 0.829991 0.843004 0.637822 0.032 Uiso 1 1 calc R . . . .
C20 C 1.00389(17) 0.81742(14) 0.53321(12) 0.0270(3) Uani 1 1 d . . . . .
H20 H 1.089179 0.839808 0.603275 0.032 Uiso 1 1 calc R . . . .
C21 C 1.03330(16) 0.78312(14) 0.41002(12) 0.0256(3) Uani 1 1 d . . . . .
H21 H 1.139117 0.78242 0.395865 0.031 Uiso 1 1 calc R . . . .
C22 C 0.90889(15) 0.74984(14) 0.30748(12) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.93008 0.726575 0.223446 0.027 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 7 0.1689
-1 6 1 0.2311
0 1 -1 0.3023
2 -5 -3 0.1598
1 -6 -1 0.2261
5 -1 0 0.1558
1 5 0 0.2508
-1 0 0 0.1468
1 -1 -3 0.2532
-2 4 5 0.2202
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
C1 O1 C15 116.86(9) . . ?
O1 C1 C2 124.10(11) . . ?
O1 C1 C14 115.75(10) . . ?
C2 C1 C14 120.15(11) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.87(11) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 121.02(10) . . ?
C12 C3 C2 120.22(11) . . ?
C12 C3 C4 118.67(10) . . ?
C5 C4 C3 120.55(10) . . ?
C5 C4 C9 119.89(11) . . ?
C9 C4 C3 119.43(10) . . ?
C4 C5 H5 120 . . ?
C6 C5 C4 120.07(11) . . ?
C6 C5 H5 120 . . ?
C5 C6 C7 120.52(11) . . ?
C5 C6 C16 120.03(10) . . ?
C7 C6 C16 119.39(10) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.44(11) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.52(11) . . ?
C7 C8 C17 118.10(10) . . ?
C9 C8 C17 122.38(10) . . ?
C4 C9 C10 117.34(10) . . ?
C8 C9 C4 119.49(11) . . ?
C8 C9 C10 123.11(10) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 110.05(9) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.63(10) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C3 C12 C11 118.52(10) . . ?
C13 C12 C3 118.75(11) . . ?
C13 C12 C11 122.70(11) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.37(11) . . ?
C14 C13 H13 119.3 . . ?
C1 C14 H14 120.2 . . ?
C13 C14 C1 119.51(11) . . ?
C13 C14 H14 120.2 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 F2 105.42(10) . . ?
F1 C16 C6 112.91(10) . . ?
F2 C16 C6 112.23(10) . . ?
F3 C16 F1 106.66(10) . . ?
F3 C16 F2 105.96(10) . . ?
F3 C16 C6 113.08(10) . . ?
C18 C17 C8 120.00(11) . . ?
C22 C17 C8 121.09(11) . . ?
C22 C17 C18 118.87(11) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.41(12) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.20(12) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.76(11) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.30(12) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.45(11) . . ?
C21 C22 H22 119.8 . . ?
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
F1 C16 1.3431(14) . ?
F2 C16 1.3472(15) . ?
F3 C16 1.3358(14) . ?
O1 C1 1.3733(14) . ?
O1 C15 1.4253(16) . ?
C1 C2 1.3863(17) . ?
C1 C14 1.3966(17) . ?
C2 H2 0.95 . ?
C2 C3 1.4044(16) . ?
C3 C4 1.4827(16) . ?
C3 C12 1.3966(16) . ?
C4 C5 1.3937(16) . ?
C4 C9 1.4117(16) . ?
C5 H5 0.95 . ?
C5 C6 1.3850(16) . ?
C6 C7 1.3885(16) . ?
C6 C16 1.4916(16) . ?
C7 H7 0.95 . ?
C7 C8 1.3954(17) . ?
C8 C9 1.4052(17) . ?
C8 C17 1.4939(16) . ?
C9 C10 1.5111(16) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C10 C11 1.5277(17) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C11 C12 1.5079(16) . ?
C12 C13 1.3943(17) . ?
C13 H13 0.95 . ?
C13 C14 1.3845(18) . ?
C14 H14 0.95 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C17 C18 1.3957(17) . ?
C17 C22 1.3938(17) . ?
C18 H18 0.95 . ?
C18 C19 1.3923(17) . ?
C19 H19 0.95 . ?
C19 C20 1.3816(19) . ?
C20 H20 0.95 . ?
C20 C21 1.3878(19) . ?
C21 H21 0.95 . ?
C21 C22 1.3872(17) . ?
C22 H22 0.95 . ?
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 C1 C2 C3 179.71(10) . . . . ?
O1 C1 C14 C13 -177.58(10) . . . . ?
C1 C2 C3 C4 173.60(10) . . . . ?
C1 C2 C3 C12 -3.00(17) . . . . ?
C2 C1 C14 C13 2.06(18) . . . . ?
C2 C3 C4 C5 -26.00(16) . . . . ?
C2 C3 C4 C9 158.08(11) . . . . ?
C2 C3 C12 C11 -178.12(10) . . . . ?
C2 C3 C12 C13 3.66(17) . . . . ?
C3 C4 C5 C6 -176.44(10) . . . . ?
C3 C4 C9 C8 178.71(10) . . . . ?
C3 C4 C9 C10 1.55(15) . . . . ?
C3 C12 C13 C14 -1.49(18) . . . . ?
C4 C3 C12 C11 5.19(16) . . . . ?
C4 C3 C12 C13 -173.02(10) . . . . ?
C4 C5 C6 C7 -1.28(17) . . . . ?
C4 C5 C6 C16 175.77(10) . . . . ?
C4 C9 C10 C11 38.41(14) . . . . ?
C5 C4 C9 C8 2.76(16) . . . . ?
C5 C4 C9 C10 -174.40(10) . . . . ?
C5 C6 C7 C8 0.84(17) . . . . ?
C5 C6 C16 F1 21.77(16) . . . . ?
C5 C6 C16 F2 -97.20(13) . . . . ?
C5 C6 C16 F3 142.99(11) . . . . ?
C6 C7 C8 C9 1.40(17) . . . . ?
C6 C7 C8 C17 -178.53(10) . . . . ?
C7 C6 C16 F1 -161.15(10) . . . . ?
C7 C6 C16 F2 79.88(14) . . . . ?
C7 C6 C16 F3 -39.93(15) . . . . ?
C7 C8 C9 C4 -3.18(16) . . . . ?
C7 C8 C9 C10 173.81(10) . . . . ?
C7 C8 C17 C18 -50.64(15) . . . . ?
C7 C8 C17 C22 126.91(12) . . . . ?
C8 C9 C10 C11 -138.64(11) . . . . ?
C8 C17 C18 C19 177.64(11) . . . . ?
C8 C17 C22 C21 -177.42(11) . . . . ?
C9 C4 C5 C6 -0.54(17) . . . . ?
C9 C8 C17 C18 129.42(12) . . . . ?
C9 C8 C17 C22 -53.03(16) . . . . ?
C9 C10 C11 C12 -55.72(13) . . . . ?
C10 C11 C12 C3 35.06(14) . . . . ?
C10 C11 C12 C13 -146.80(11) . . . . ?
C11 C12 C13 C14 -179.62(11) . . . . ?
C12 C3 C4 C5 150.66(11) . . . . ?
C12 C3 C4 C9 -25.26(15) . . . . ?
C12 C13 C14 C1 -1.37(18) . . . . ?
C14 C1 C2 C3 0.11(17) . . . . ?
C15 O1 C1 C2 -2.97(17) . . . . ?
C15 O1 C1 C14 176.65(11) . . . . ?
C16 C6 C7 C8 -176.22(11) . . . . ?
C17 C8 C9 C4 176.76(10) . . . . ?
C17 C8 C9 C10 -6.26(17) . . . . ?
C17 C18 C19 C20 -0.33(19) . . . . ?
C18 C17 C22 C21 0.16(18) . . . . ?
C18 C19 C20 C21 0.42(19) . . . . ?
C19 C20 C21 C22 -0.23(19) . . . . ?
C20 C21 C22 C17 -0.06(19) . . . . ?
C22 C17 C18 C19 0.04(18) . . . . ?
