#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:23:33 +0300 (Fri, 05 May 2023) $
#$Revision: 283475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/92/7159214.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_7159214
loop_
_publ_author_name
'Gao, Yong'
'Hua, Ruirui'
'Yin, Hongquan'
'Chen, Fu-Xue'
_publ_section_title
;
 Synthesis of thiocyanato-containing phenanthrenes and dihydronaphthalenes
 via Lewis acid-activated tandem electrophilic
 thiocyanation/carbocyclization of alkynes.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2417
_journal_page_last               2422
_journal_paper_doi               10.1039/d3ob00001j
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C21 H12 F N S'
_chemical_formula_sum            'C21 H12 F N S'
_chemical_formula_weight         329.38
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.38450(10)
_cell_length_b                   16.89920(10)
_cell_length_c                   8.13090(10)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9110
_cell_measurement_theta_min      3.8850
_cell_volume                     1562.59(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  63.00   0.50    0.50    --   42.30 -82.00-180.00  112
  2  ω     68.00 132.00   0.50    0.50    --   42.30  54.00  30.00  128
  3  ω     13.00  57.00   0.50    0.50    --   42.30 -82.00-120.00   88
  4  ω      5.00  70.00   0.50    0.50    --   42.30 -82.00 -60.00  130
  5  ω     17.00  66.00   0.50    0.50    --   42.30  77.00  60.00   98
  6  ω     63.00 126.00   0.50    0.50    --   42.30  54.00 150.00  126
  7  ω    -36.00   7.00   0.50    0.50    --   42.30 -77.00 150.00   86
  8  ω     19.00  54.00   0.50    0.50    --   42.30  54.00  30.00   70
  9  ω     24.00  74.00   0.50    0.50    --   42.30  65.00-180.00  100
 10  ω    -42.00  23.00   0.50    0.50    --   42.30 -77.00 -60.00  130
 11  ω     11.00  65.00   0.50    0.50    --   42.30 -82.00  90.00  108
 12  ω    -30.00  -5.00   0.50    0.50    --   42.30 -82.00  90.00   50
 13  ω     37.00  62.00   0.50    0.50    --   42.30 -77.00 150.00   50
 14  ω     15.00  55.00   0.50    0.50    --   42.30  54.00 150.00   80
 15  ω     77.00 126.00   0.50    0.50    --   42.30  77.00  60.00   98
 16  ω     88.00 119.00   0.50    0.50    --   42.30  65.00-180.00   62
 17  ω     28.00  53.00   0.50    0.50    --   42.30  65.00  90.00   50
 18  ω      8.00  94.00   0.50    0.50    --   93.70 -82.00-120.00  172
 19  ω     98.00 126.00   0.50    0.50    --   93.70  33.00  90.00   56
 20  ω     60.00  85.00   0.50    0.50    --   93.70  33.00  90.00   50
 21  ω     97.00 123.00   0.50    0.50    --   93.70 -42.00  30.00   52
 22  ω     20.00  70.00   0.50    0.50    --   93.70 -42.00  30.00  100
 23  ω      4.00 107.00   0.50    0.50    --   93.70 -82.00-180.00  206
 24  ω      4.00  78.00   0.50    0.50    --   93.70   0.00  30.00  148
 25  ω     38.00  80.00   0.50    0.50    --   93.70 -82.00 -60.00   84
 26  ω     49.00  94.00   0.50    0.50    --   93.70 -82.00 120.00   90
 27  ω      5.00  30.00   0.50    0.50    --   93.70 -82.00 120.00   50
 28  ω     39.00  65.00   0.50    0.50    --   93.70 -82.00-150.00   52
 29  ω    158.00 183.00   0.50    0.50    --   93.70  33.00  90.00   50
 30  ω     16.00  67.00   0.50    0.50    --   93.70 -68.00 120.00  102
 31  ω     77.00 119.00   0.50    0.50    --   93.70 -33.00 120.00   84
 32  ω     14.00 128.00   0.50    0.50    --   93.70 -33.00-120.00  228
 33  ω     69.00 138.00   0.50    0.50    --   93.70  68.00 120.00  138
 34  ω     21.00  88.00   0.50    0.50    --   93.70 -82.00  30.00  134
 35  ω     14.00 102.00   0.50    0.50    --   93.70 -82.00 -90.00  176
 36  ω     36.00  92.00   0.50    0.50    --   93.70 -82.00   0.00  112
 37  ω    108.00 183.00   0.50    0.50    --   93.70  50.00 -30.00  150
 38  ω    129.00 183.00   0.50    0.50    --   93.70   0.00  30.00  108
 39  ω     43.00 103.00   0.50    0.50    --   93.70 -82.00  61.02  120
 40  ω     96.00 121.00   0.50    0.50    --   93.70 -82.00-150.00   50
 41  ω     39.00  97.00   0.50    0.50    --   93.70 -82.00 -30.00  116
 42  ω     63.00  88.00   0.50    0.50    --   93.70 -82.00 150.00   50
 43  ω      5.00  30.00   0.50    0.50    --   93.70 -82.00  61.02   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1258540000
_diffrn_orient_matrix_UB_12      0.0334544000
_diffrn_orient_matrix_UB_13      -0.0004606000
_diffrn_orient_matrix_UB_21      -0.0428297000
_diffrn_orient_matrix_UB_22      -0.0772941000
_diffrn_orient_matrix_UB_23      0.0777284000
_diffrn_orient_matrix_UB_31      0.0258206000
_diffrn_orient_matrix_UB_32      0.0348505000
_diffrn_orient_matrix_UB_33      0.1731097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13654
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.207
_diffrn_reflns_theta_min         3.887
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0106(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+0.3172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2651
_reflns_number_total             2849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00001j2.cif
_cod_data_source_block           w2_auto
_cod_depositor_comments          'Adding full bibliography for 7159214.cif.'
_cod_database_code               7159214
_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   0.927
_shelx_estimated_absorpt_t_min   0.893
_diffrn_oxdiff_digest_frames
;
019d4754dbfeaa8797972333194f1ae0e000030b280
;
_diffrn_oxdiff_digest_hkl
;
01388333e4a277d56880de7f908acbb2169853
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.685
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.43508(3) 0.39847(2) 0.53275(4) 0.04974(15) Uani 1 1 d . . . . .
F1 F 0.32026(12) 0.73743(6) 0.63688(18) 0.0956(4) Uani 1 1 d . . . . .
N1 N 0.58334(16) 0.42654(11) 0.8159(2) 0.0808(5) Uani 1 1 d . . . . .
C1 C 0.37668(14) 0.22224(9) 0.58434(19) 0.0504(4) Uani 1 1 d . . . . .
H1 H 0.443166 0.241310 0.535153 0.060 Uiso 1 1 calc R . . . .
C2 C 0.36130(15) 0.14211(9) 0.6003(2) 0.0568(4) Uani 1 1 d . . . . .
H2 H 0.417181 0.107330 0.562144 0.068 Uiso 1 1 calc R . . . .
C3 C 0.26270(16) 0.11303(9) 0.6732(2) 0.0576(4) Uani 1 1 d . . . . .
H3 H 0.252788 0.058703 0.684477 0.069 Uiso 1 1 calc R . . . .
C4 C 0.17974(15) 0.16374(9) 0.72882(19) 0.0533(4) Uani 1 1 d . . . . .
H4 H 0.113607 0.143163 0.776448 0.064 Uiso 1 1 calc R . . . .
C5 C 0.19215(12) 0.24670(8) 0.71561(16) 0.0432(3) Uani 1 1 d . . . . .
C6 C 0.29327(12) 0.27602(8) 0.64133(16) 0.0415(3) Uani 1 1 d . . . . .
C7 C 0.30706(12) 0.36085(8) 0.62804(16) 0.0415(3) Uani 1 1 d . . . . .
C8 C 0.22552(12) 0.41319(8) 0.68024(16) 0.0422(3) Uani 1 1 d . . . . .
C9 C 0.12159(12) 0.38381(9) 0.75447(17) 0.0446(3) Uani 1 1 d . . . . .
C10 C 0.10551(12) 0.30126(9) 0.77494(17) 0.0454(3) Uani 1 1 d . . . . .
C11 C 0.00513(15) 0.27566(11) 0.8551(2) 0.0601(4) Uani 1 1 d . . . . .
H11 H -0.006816 0.221757 0.870161 0.072 Uiso 1 1 calc R . . . .
C12 C -0.07487(15) 0.32806(12) 0.9110(2) 0.0685(5) Uani 1 1 d . . . . .
H12 H -0.139452 0.309607 0.965597 0.082 Uiso 1 1 calc R . . . .
C13 C -0.06055(15) 0.40891(12) 0.8871(2) 0.0651(5) Uani 1 1 d . . . . .
H13 H -0.116403 0.444292 0.923097 0.078 Uiso 1 1 calc R . . . .
C14 C 0.03584(14) 0.43624(10) 0.81054(19) 0.0552(4) Uani 1 1 d . . . . .
H14 H 0.045001 0.490382 0.795162 0.066 Uiso 1 1 calc R . . . .
C15 C 0.24466(13) 0.50062(8) 0.66959(17) 0.0452(3) Uani 1 1 d . . . . .
C16 C 0.21037(18) 0.54324(10) 0.5300(2) 0.0628(4) Uani 1 1 d . . . . .
H16 H 0.170570 0.517755 0.442701 0.075 Uiso 1 1 calc R . . . .
C17 C 0.23464(19) 0.62355(11) 0.5187(2) 0.0710(5) Uani 1 1 d . . . . .
H17 H 0.212474 0.652045 0.424452 0.085 Uiso 1 1 calc R . . . .
C18 C 0.29176(15) 0.65944(9) 0.6493(2) 0.0618(4) Uani 1 1 d . . . . .
C19 C 0.32266(14) 0.62073(9) 0.7919(2) 0.0576(4) Uani 1 1 d . . . . .
H19 H 0.358493 0.647469 0.880688 0.069 Uiso 1 1 calc R . . . .
C20 C 0.29926(14) 0.54053(9) 0.80081(19) 0.0503(4) Uani 1 1 d . . . . .
H20 H 0.320567 0.512962 0.896599 0.060 Uiso 1 1 calc R . . . .
C21 C 0.52194(14) 0.41393(9) 0.7032(2) 0.0526(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 0.0000 0.0000 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C21 S1 C7 99.01(7) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 120.97(15) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.04(15) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.37(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.55(15) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.78(13) . . ?
C4 C5 C10 122.26(14) . . ?
C6 C5 C10 119.96(13) . . ?
C1 C6 C5 119.28(13) . . ?
C1 C6 C7 122.53(13) . . ?
C5 C6 C7 118.19(12) . . ?
C6 C7 S1 118.39(10) . . ?
C8 C7 S1 118.80(11) . . ?
C8 C7 C6 122.78(13) . . ?
C7 C8 C9 119.39(13) . . ?
C7 C8 C15 121.27(13) . . ?
C9 C8 C15 119.27(12) . . ?
C10 C9 C8 120.08(13) . . ?
C14 C9 C8 120.89(14) . . ?
C14 C9 C10 119.03(14) . . ?
C9 C10 C5 119.56(13) . . ?
C11 C10 C5 122.52(14) . . ?
C11 C10 C9 117.91(14) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.56(17) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.45(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.84(16) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.18(16) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C8 121.65(13) . . ?
C16 C15 C20 118.51(14) . . ?
C20 C15 C8 119.84(12) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.87(16) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.9 . . ?
C18 C17 C16 118.22(16) . . ?
C18 C17 H17 120.9 . . ?
F1 C18 C19 118.35(17) . . ?
C17 C18 F1 118.66(16) . . ?
C17 C18 C19 122.98(16) . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.19(16) . . ?
C20 C19 H19 120.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.13(14) . . ?
C19 C20 H20 119.4 . . ?
N1 C21 S1 177.38(16) . . ?
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
S1 C7 1.7983(14) . ?
S1 C21 1.6853(17) . ?
F1 C18 1.3621(19) . ?
N1 C21 1.146(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(2) . ?
C1 C6 1.408(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(2) . ?
C5 C6 1.414(2) . ?
C5 C10 1.449(2) . ?
C6 C7 1.4466(19) . ?
C7 C8 1.364(2) . ?
C8 C9 1.441(2) . ?
C8 C15 1.4966(19) . ?
C9 C10 1.418(2) . ?
C9 C14 1.410(2) . ?
C10 C11 1.410(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(2) . ?
C15 C20 1.385(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(3) . ?
C18 C19 1.363(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(2) . ?
C20 H20 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
S1 C7 C8 C9 179.03(9) . . . . ?
S1 C7 C8 C15 -4.04(17) . . . . ?
F1 C18 C19 C20 -176.56(15) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C6 C7 S1 0.74(18) . . . . ?
C1 C6 C7 C8 178.75(13) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 179.39(13) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C3 C4 C5 C10 -179.55(14) . . . . ?
C4 C5 C6 C1 -0.08(19) . . . . ?
C4 C5 C6 C7 -179.68(12) . . . . ?
C4 C5 C10 C9 -178.47(13) . . . . ?
C4 C5 C10 C11 2.3(2) . . . . ?
C5 C6 C7 S1 -179.68(9) . . . . ?
C5 C6 C7 C8 -1.67(19) . . . . ?
C5 C10 C11 C12 179.51(15) . . . . ?
C6 C1 C2 C3 0.0(2) . . . . ?
C6 C5 C10 C9 1.47(19) . . . . ?
C6 C5 C10 C11 -177.74(13) . . . . ?
C6 C7 C8 C9 1.02(19) . . . . ?
C6 C7 C8 C15 177.95(12) . . . . ?
C7 C8 C9 C10 0.91(19) . . . . ?
C7 C8 C9 C14 179.68(13) . . . . ?
C7 C8 C15 C16 88.41(19) . . . . ?
C7 C8 C15 C20 -90.75(17) . . . . ?
C8 C9 C10 C5 -2.1(2) . . . . ?
C8 C9 C10 C11 177.11(13) . . . . ?
C8 C9 C14 C13 -177.30(14) . . . . ?
C8 C15 C16 C17 -176.41(16) . . . . ?
C8 C15 C20 C19 177.22(14) . . . . ?
C9 C8 C15 C16 -94.66(18) . . . . ?
C9 C8 C15 C20 86.18(17) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C5 C6 C1 179.98(12) . . . . ?
C10 C5 C6 C7 0.38(18) . . . . ?
C10 C9 C14 C13 1.5(2) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C14 C9 C10 C5 179.08(12) . . . . ?
C14 C9 C10 C11 -1.7(2) . . . . ?
C15 C8 C9 C10 -176.08(12) . . . . ?
C15 C8 C9 C14 2.7(2) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C15 C20 C19 -2.0(2) . . . . ?
C16 C17 C18 F1 177.33(17) . . . . ?
C16 C17 C18 C19 -2.1(3) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C18 C19 C20 C15 -0.8(2) . . . . ?
C20 C15 C16 C17 2.8(3) . . . . ?
C21 S1 C7 C6 -95.24(11) . . . . ?
C21 S1 C7 C8 86.67(12) . . . . ?
