#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:29:52 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128680.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_7128680
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         'C20 H13 F3 O'
_chemical_formula_sum            'C20 H13 F3 O'
_chemical_formula_weight         326.3
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-11T11:42:45-00:00
_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                90
_cell_angle_beta                 102.1749(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5329(2)
_cell_length_b                   17.6088(2)
_cell_length_c                   9.47700(11)
_cell_measurement_reflns_used    7218
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.291
_cell_measurement_theta_min      3.49
_cell_volume                     3023.18(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 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  34.00   1.00    1.00    --  -42.13  77.00 150.00   26
  2  ω    -68.00 -38.00   1.00    1.00    --  -42.13  77.00 150.00   30
  3  ω      5.00  67.00   1.00    1.00    --   42.13-125.00  60.00   62
  4  ω     20.00 115.00   1.00    1.00    --   42.13  57.00  60.00   95
  5  ω     26.00  71.00   1.00    1.00    --   42.13  38.00 -90.00   45
  6  ω     18.00 112.00   1.00    1.00    --   42.13  38.00-180.00   94
  7  ω     86.00 149.00   1.00    1.00    --  107.93  45.00-180.00   63
  8  ω     36.00  65.00   1.00    1.00    --  107.93 -30.00  90.00   29
  9  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00-120.00   37
 10  ω     35.00 114.00   1.00    1.00    --  107.93-125.00  60.00   79
 11  ω     34.00  64.00   1.00    1.00    --  107.93 -30.00 150.00   30
 12  ω     44.00  70.00   1.00    1.00    --  107.93-125.00 -60.00   26
 13  ω     92.00 117.00   1.00    1.00    --  107.93-125.00 -60.00   25
 14  ω     86.00 129.00   1.00    1.00    --  107.93 -77.00   0.00   43
 15  ω     38.00 127.00   1.00    1.00    --  107.93 -77.00-180.00   89
 16  ω     40.00  67.00   1.00    1.00    --  107.93 -30.00   0.00   27
 17  ω    110.00 157.00   1.00    1.00    --  107.93  45.00-150.00   47
 18  ω     32.00  60.00   1.00    1.00    --  107.93 -30.00-180.00   28
 19  ω     36.00  68.00   1.00    1.00    --  107.93 -30.00 120.00   32
 20  ω     35.00  67.00   1.00    1.00    --  107.93 -30.00  60.00   32
 21  ω     27.00  86.00   1.00    1.00    --  107.93 -94.00 -30.00   59
 22  ω     58.00 114.00   1.00    1.00    --  107.93-125.00-180.00   56
 23  ω     78.00 145.00   1.00    1.00    --  107.93 125.00-150.00   67
 24  ω     36.00  65.00   1.00    1.00    --  107.93 -45.00   0.00   29
;
_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      0.0705629
_diffrn_orient_matrix_UB_12      0.0389783
_diffrn_orient_matrix_UB_13      -0.0255561
_diffrn_orient_matrix_UB_21      -0.0253944
_diffrn_orient_matrix_UB_22      0.0755261
_diffrn_orient_matrix_UB_23      0.0557085
_diffrn_orient_matrix_UB_31      0.0400979
_diffrn_orient_matrix_UB_32      -0.0207956
_diffrn_orient_matrix_UB_33      0.1545614
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10049
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.982
_diffrn_reflns_theta_min         3.5
_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    0.954
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+2.2739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.111
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0
_reflns_number_gt                2579
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03161a2.cif
_cod_data_source_block           a20180274_as552
_cod_depositor_comments
'Adding full bibliography for 7128680--7128681.cif.'
_cod_database_code               7128680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.41959(19) -0.05786(18) 0.0888(5) 0.0533(8) Uani 0.679(9) 1 d . U P A 1
F1B F 0.4254(4) -0.0482(4) 0.1356(6) 0.0370(12) Uani 0.321(9) 1 d . U P A 2
F2 F 0.38498(11) 0.0190(3) -0.0865(2) 0.0545(8) Uani 0.679(9) 1 d . U P A 1
F2B F 0.4188(4) 0.0673(4) 0.0707(9) 0.0509(14) Uani 0.321(9) 1 d . U P A 2
F3 F 0.42698(14) 0.06346(17) 0.1242(4) 0.0469(7) Uani 0.679(9) 1 d . U P A 1
F3B F 0.3830(3) -0.0193(5) -0.0851(5) 0.0561(14) Uani 0.321(9) 1 d . U P A 2
O1 O 0.04948(5) 0.07756(6) 0.08857(11) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.08904(8) 0.01447(8) 0.16462(16) 0.0310(3) Uani 1 1 d . . . . .
H1A H 0.061799 -0.033133 0.133965 0.037 Uiso 1 1 calc R . . . .
H1B H 0.09226 0.020823 0.269559 0.037 Uiso 1 1 calc R . . . .
C2 C 0.16592(8) 0.00880(8) 0.13536(14) 0.0272(3) Uani 1 1 d . . . . .
C3 C 0.19977(8) -0.06092(8) 0.11851(14) 0.0283(3) Uani 1 1 d . . . . .
C4 C 0.27063(8) -0.05996(8) 0.08915(15) 0.0313(3) Uani 1 1 d . . . . .
H4 H 0.2936(9) -0.1062(10) 0.0764(18) 0.033(4) Uiso 1 1 d . . . . .
C5 C 0.30742(8) 0.00775(8) 0.08043(16) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.27406(8) 0.07649(8) 0.09670(15) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.2979(10) 0.1222(10) 0.0883(18) 0.035(4) Uiso 1 1 d . . . . .
C7 C 0.20282(8) 0.07738(8) 0.12402(14) 0.0274(3) Uani 1 1 d . . . . .
C8 C 0.16303(8) 0.14898(8) 0.13514(13) 0.0272(3) Uani 1 1 d . . . . .
C9 C 0.19641(8) 0.22051(8) 0.15588(14) 0.0305(3) Uani 1 1 d . . . . .
H9 H 0.248597 0.224361 0.170758 0.037 Uiso 1 1 calc R . . . .
C10 C 0.15475(9) 0.28567(8) 0.15510(15) 0.0329(3) Uani 1 1 d . . . . .
H10 H 0.178336 0.333804 0.169118 0.039 Uiso 1 1 calc R . . . .
C11 C 0.07830(9) 0.28080(9) 0.13379(15) 0.0346(3) Uani 1 1 d . . . . .
H11 H 0.049668 0.325596 0.133098 0.042 Uiso 1 1 calc R . . . .
C12 C 0.04400(8) 0.21072(9) 0.11361(15) 0.0332(3) Uani 1 1 d . . . . .
H12 H -0.008221 0.207205 0.098514 0.04 Uiso 1 1 calc R . . . .
C13 C 0.08622(8) 0.14571(8) 0.11555(14) 0.0287(3) Uani 1 1 d . . . . .
C14 C 0.16444(7) -0.13566(8) 0.13229(14) 0.0279(3) Uani 1 1 d . . . . .
C15 C 0.13152(8) -0.15198(8) 0.24867(14) 0.0308(3) Uani 1 1 d . . . . .
H15 H 0.130478 -0.114163 0.319717 0.037 Uiso 1 1 calc R . . . .
C16 C 0.10042(8) -0.22242(9) 0.26193(16) 0.0344(3) Uani 1 1 d . . . . .
H16 H 0.078528 -0.232619 0.342001 0.041 Uiso 1 1 calc R . . . .
C17 C 0.10108(8) -0.27816(9) 0.15880(17) 0.0349(3) Uani 1 1 d . . . . .
H17 H 0.079375 -0.326368 0.167257 0.042 Uiso 1 1 calc R . . . .
C18 C 0.13383(8) -0.26266(8) 0.04316(16) 0.0337(3) Uani 1 1 d . . . . .
H18 H 0.134584 -0.300587 -0.027804 0.04 Uiso 1 1 calc R . . . .
C19 C 0.16543(8) -0.19244(8) 0.03015(15) 0.0307(3) Uani 1 1 d . . . . .
H19 H 0.188029 -0.182848 -0.049215 0.037 Uiso 1 1 calc R . . . .
C20 C 0.38406(9) 0.00621(9) 0.05179(18) 0.0367(4) 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 0.0181 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
0 0 1 0.1418
9 -7 1 0.1482
3 -2 -6 0.2013
-9 7 -1 0.1662
0 -6 5 0.1860
8 8 1 0.1214
1 7 -5 0.2059
-8 -8 -1 0.1385
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
C13 O1 C1 113.60(11) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
O1 C1 C2 111.09(11) . . ?
H1A C1 H1B 108 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C3 C2 C1 122.70(12) . . ?
C3 C2 C7 120.50(13) . . ?
C7 C2 C1 116.79(12) . . ?
C2 C3 C14 123.25(12) . . ?
C4 C3 C2 118.24(13) . . ?
C4 C3 C14 118.50(12) . . ?
C3 C4 H4 119.0(10) . . ?
C5 C4 C3 121.14(13) . . ?
C5 C4 H4 119.8(10) . . ?
C4 C5 C20 119.46(13) . . ?
C6 C5 C4 120.65(14) . . ?
C6 C5 C20 119.88(13) . . ?
C5 C6 H6 121.1(10) . . ?
C5 C6 C7 119.51(14) . . ?
C7 C6 H6 119.4(10) . . ?
C2 C7 C8 118.09(12) . . ?
C6 C7 C2 119.94(13) . . ?
C6 C7 C8 121.91(13) . . ?
C9 C8 C7 124.50(12) . . ?
C13 C8 C7 117.76(12) . . ?
C13 C8 C9 117.63(13) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.12(13) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120 . . ?
C9 C10 C11 120.01(14) . . ?
C11 C10 H10 120 . . ?
C10 C11 H11 120 . . ?
C12 C11 C10 119.98(13) . . ?
C12 C11 H11 120 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.60(13) . . ?
C13 C12 H12 120.2 . . ?
O1 C13 C8 120.71(12) . . ?
O1 C13 C12 117.52(12) . . ?
C12 C13 C8 121.65(13) . . ?
C15 C14 C3 121.62(12) . . ?
C19 C14 C3 120.19(12) . . ?
C19 C14 C15 118.17(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.99(13) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.28(13) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.20(14) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.65(13) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.71(13) . . ?
C18 C19 H19 119.6 . . ?
F1 C20 F2 107.29(19) . . ?
F1 C20 F3 107.0(2) . . ?
F1 C20 C5 113.98(19) . . ?
F1B C20 C5 110.0(3) . . ?
F2 C20 F3 103.92(18) . . ?
F2 C20 C5 112.53(15) . . ?
F2B C20 F1B 108.1(4) . . ?
F2B C20 F3B 108.8(3) . . ?
F2B C20 C5 116.0(3) . . ?
F3 C20 C5 111.50(16) . . ?
F3B C20 F1B 102.4(3) . . ?
F3B C20 C5 110.7(2) . . ?
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 C20 1.316(3) . ?
F1B C20 1.370(6) . ?
F2 C20 1.333(3) . ?
F2B C20 1.248(7) . ?
F3 C20 1.374(3) . ?
F3B C20 1.369(5) . ?
O1 C1 1.4382(17) . ?
O1 C13 1.3768(17) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1 C2 1.511(2) . ?
C2 C3 1.4030(19) . ?
C2 C7 1.4031(19) . ?
C3 C4 1.399(2) . ?
C3 C14 1.4879(19) . ?
C4 H4 0.938(17) . ?
C4 C5 1.385(2) . ?
C5 C6 1.383(2) . ?
C5 C20 1.501(2) . ?
C6 H6 0.930(18) . ?
C6 C7 1.398(2) . ?
C7 C8 1.4756(19) . ?
C8 C9 1.399(2) . ?
C8 C13 1.397(2) . ?
C9 H9 0.95 . ?
C9 C10 1.382(2) . ?
C10 H10 0.95 . ?
C10 C11 1.391(2) . ?
C11 H11 0.95 . ?
C11 C12 1.383(2) . ?
C12 H12 0.95 . ?
C12 C13 1.385(2) . ?
C14 C15 1.3983(19) . ?
C14 C19 1.394(2) . ?
C15 H15 0.95 . ?
C15 C16 1.385(2) . ?
C16 H16 0.95 . ?
C16 C17 1.387(2) . ?
C17 H17 0.95 . ?
C17 C18 1.387(2) . ?
C18 H18 0.95 . ?
C18 C19 1.385(2) . ?
C19 H19 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 -141.85(13) . . . . ?
O1 C1 C2 C7 37.55(17) . . . . ?
C1 O1 C13 C8 36.10(17) . . . . ?
C1 O1 C13 C12 -147.75(12) . . . . ?
C1 C2 C3 C4 178.88(13) . . . . ?
C1 C2 C3 C14 -2.0(2) . . . . ?
C1 C2 C7 C6 -179.84(12) . . . . ?
C1 C2 C7 C8 -2.55(18) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C2 C3 C14 C15 -47.89(19) . . . . ?
C2 C3 C14 C19 134.02(14) . . . . ?
C2 C7 C8 C9 166.13(12) . . . . ?
C2 C7 C8 C13 -17.64(18) . . . . ?
C3 C2 C7 C6 -0.4(2) . . . . ?
C3 C2 C7 C8 176.85(11) . . . . ?
C3 C4 C5 C6 -1.8(2) . . . . ?
C3 C4 C5 C20 178.72(14) . . . . ?
C3 C14 C15 C16 -178.43(13) . . . . ?
C3 C14 C19 C18 178.90(12) . . . . ?
C4 C3 C14 C15 131.25(14) . . . . ?
C4 C3 C14 C19 -46.84(18) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C4 C5 C20 F1 -23.6(3) . . . . ?
C4 C5 C20 F1B -44.6(3) . . . . ?
C4 C5 C20 F2 98.9(3) . . . . ?
C4 C5 C20 F2B -167.6(4) . . . . ?
C4 C5 C20 F3 -144.8(2) . . . . ?
C4 C5 C20 F3B 67.8(4) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C5 C6 C7 C8 -176.89(12) . . . . ?
C6 C5 C20 F1 156.9(3) . . . . ?
C6 C5 C20 F1B 135.9(3) . . . . ?
C6 C5 C20 F2 -80.6(3) . . . . ?
C6 C5 C20 F2B 12.9(5) . . . . ?
C6 C5 C20 F3 35.7(3) . . . . ?
C6 C5 C20 F3B -111.7(4) . . . . ?
C6 C7 C8 C9 -16.6(2) . . . . ?
C6 C7 C8 C13 159.59(13) . . . . ?
C7 C2 C3 C4 -0.5(2) . . . . ?
C7 C2 C3 C14 178.65(12) . . . . ?
C7 C8 C9 C10 175.40(12) . . . . ?
C7 C8 C13 O1 0.78(18) . . . . ?
C7 C8 C13 C12 -175.21(12) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C8 C13 O1 177.27(12) . . . . ?
C9 C8 C13 C12 1.28(19) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 O1 -177.16(12) . . . . ?
C11 C12 C13 C8 -1.1(2) . . . . ?
C13 O1 C1 C2 -54.13(15) . . . . ?
C13 C8 C9 C10 -0.83(19) . . . . ?
C14 C3 C4 C5 -177.58(12) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C15 C14 C19 C18 0.8(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C14 -0.6(2) . . . . ?
C19 C14 C15 C16 -0.3(2) . . . . ?
C20 C5 C6 C7 -179.69(13) . . . . ?
