#------------------------------------------------------------------------------
#$Date: 2022-09-27 03:39:38 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158898.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_7158898
loop_
_publ_author_name
'Wang, Xinyue'
'Zeng, Heyang'
'Zhang, Wenli'
'Guo, Haiyang'
'Jin, Tao'
'Shi, Senlei'
'Jin, Xiaoyuan'
'Qu, Na'
'Liu, Li'
'Zhang, Lianpeng'
_publ_section_title
;
 Copper-Catalyzed Construction of (Z)-Benzo[cd]indoles: Stereoselective
 Intramolecular trans-Addition and SN-Ar Reaction
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01488B
_journal_year                    2022
_chemical_formula_moiety         'C25 H18 Cl N O3 S'
_chemical_formula_sum            'C25 H18 Cl N O3 S'
_chemical_formula_weight         447.945
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-03 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.121(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3420(6)
_cell_length_b                   20.8081(13)
_cell_length_c                   10.0336(6)
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9040
_cell_measurement_theta_min      3.0720
_cell_volume                     2156.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.8420
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  22.00   1.00   11.37    --  -15.89 -99.00 150.00   47
  2  ω     36.00  78.00   1.00   11.37    --   16.05 178.00 120.00   42
  3  ω     19.00  71.00   1.00   11.37    --   16.05  19.00  30.00   52
  4  ω      1.00  85.00   1.00   11.37    --   16.05  38.00 -60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.9990
_diffrn_reflns_Laue_measured_fraction_max 0.8420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10737
_diffrn_reflns_point_group_measured_fraction_full 0.9990
_diffrn_reflns_point_group_measured_fraction_max 0.8420
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             929.607
_refine_diff_density_max         0.7081
_refine_diff_density_min         -0.7943
_refine_diff_density_rms         0.0787
_refine_ls_d_res_high            0.7226
_refine_ls_d_res_low             7.3293
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0375
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0548P)²+1.1294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3099
_reflns_number_total             5032
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ob01488b2.cif
_cod_data_source_block           20180329-1
_cod_database_code               7158898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C28(H28), C12(H12), C15(H15), C25(H25), C3(H3), C29(H29),
 C19(H19), C26(H26), C16(H16), C18(H18), C4(H4), C5(H5), C11(H11)
2.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c)
;
_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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
S21 S -0.05567(7) 0.61790(4) 0.71722(7) 0.0543(2) Uani 1.000000 .
Cl20 Cl -0.49510(10) 0.88521(6) 0.66226(13) 0.1150(5) Uani 1.000000 .
O23 O -0.0903(2) 0.57064(10) 0.6198(2) 0.0736(7) Uani 1.000000 .
O22 O -0.15274(18) 0.65699(10) 0.7719(2) 0.0682(6) Uani 1.000000 .
N1 N 0.0463(2) 0.66856(10) 0.6412(2) 0.0464(5) Uani 1.000000 .
O30 O 0.2806(2) 0.51449(10) 1.1523(2) 0.0701(6) Uani 1.000000 .
C9 C 0.0968(2) 0.72204(13) 0.7240(2) 0.0464(6) Uani 1.000000 .
C24 C 0.0399(3) 0.58340(13) 0.8470(3) 0.0486(6) Uani 1.000000 .
C7 C 0.2693(3) 0.66376(14) 0.6544(3) 0.0527(7) Uani 1.000000 .
C27 C 0.2030(3) 0.53451(13) 1.0474(3) 0.0518(7) Uani 1.000000 .
C8 C 0.2375(3) 0.71391(14) 0.7386(3) 0.0527(7) Uani 1.000000 .
C2 C 0.1586(3) 0.63566(14) 0.5928(3) 0.0512(7) Uani 1.000000 .
C14 C -0.1007(3) 0.79582(13) 0.7389(3) 0.0498(6) Uani 1.000000 .
C13 C 0.0306(3) 0.77219(13) 0.7665(3) 0.0522(7) Uani 1.000000 .
H13 H 0.0786(3) 0.79769(13) 0.8271(3) 0.0626(8) Uiso 1.000000 R
C10 C 0.3361(3) 0.74659(17) 0.8069(4) 0.0730(10) Uani 1.000000 .
H10 H 0.3192(3) 0.78015(17) 0.8646(4) 0.0876(12) Uiso 1.000000 R
C6 C 0.3954(3) 0.64426(18) 0.6313(3) 0.0709(10) Uani 1.000000 .
C28 C 0.1856(3) 0.50183(14) 0.9287(3) 0.0609(8) Uani 1.000000 .
H28 H 0.2288(3) 0.46326(14) 0.9162(3) 0.0731(9) Uiso 1.000000 R
C12 C 0.4941(3) 0.6785(2) 0.7021(5) 0.0891(13) Uani 1.000000 .
H12 H 0.5803(3) 0.6679(2) 0.6918(5) 0.1069(15) Uiso 1.000000 R
C15 C -0.1765(3) 0.78049(14) 0.6247(3) 0.0561(7) Uani 1.000000 .
H15 H -0.1463(3) 0.75102(14) 0.5640(3) 0.0673(9) Uiso 1.000000 R
C17 C -0.3423(3) 0.85155(16) 0.6912(4) 0.0714(9) Uani 1.000000 .
C25 C 0.0579(3) 0.61610(15) 0.9665(3) 0.0590(7) Uani 1.000000 .
H25 H 0.0149(3) 0.65468(15) 0.9792(3) 0.0708(9) Uiso 1.000000 R
C3 C 0.1694(3) 0.58631(18) 0.5054(3) 0.0721(9) Uani 1.000000 .
H3 H 0.0968(3) 0.56695(18) 0.4641(3) 0.0865(11) Uiso 1.000000 R
C29 C 0.1039(3) 0.52651(14) 0.8283(3) 0.0605(8) Uani 1.000000 .
H29 H 0.0920(3) 0.50461(14) 0.7478(3) 0.0726(9) Uiso 1.000000 R
C19 C -0.1495(3) 0.84106(15) 0.8253(3) 0.0653(8) Uani 1.000000 .
H19 H -0.0990(3) 0.85333(15) 0.9005(3) 0.0783(10) Uiso 1.000000 R
C26 C 0.1386(3) 0.59168(15) 1.0653(3) 0.0655(8) Uani 1.000000 .
H26 H 0.1506(3) 0.61372(15) 1.1457(3) 0.0786(10) Uiso 1.000000 R
C16 C -0.2965(3) 0.80877(16) 0.6007(3) 0.0668(9) Uani 1.000000 .
H16 H -0.3462(3) 0.79882(16) 0.5234(3) 0.0802(10) Uiso 1.000000 R
C31 C 0.3617(3) 0.46025(16) 1.1359(4) 0.0768(10) Uani 1.000000 .
H31a H 0.4141(17) 0.4671(5) 1.0611(15) 0.1151(15) Uiso 1.000000 GR
H31b H 0.4167(17) 0.4543(7) 1.2152(10) 0.1151(15) Uiso 1.000000 GR
H31c H 0.3092(3) 0.4227(3) 1.120(2) 0.1151(15) Uiso 1.000000 GR
C18 C -0.2693(4) 0.86800(18) 0.8031(4) 0.0792(10) Uani 1.000000 .
H18 H -0.3006(4) 0.89722(18) 0.8636(4) 0.0951(12) Uiso 1.000000 R
C4 C 0.2953(4) 0.5658(2) 0.4803(4) 0.0900(12) Uani 1.000000 .
H4 H 0.3048(4) 0.5322(2) 0.4205(4) 0.1081(15) Uiso 1.000000 R
C5 C 0.4042(4) 0.5927(2) 0.5394(4) 0.0905(13) Uani 1.000000 .
H5 H 0.4852(4) 0.5772(2) 0.5193(4) 0.1086(15) Uiso 1.000000 R
C11 C 0.4640(3) 0.7270(2) 0.7856(5) 0.0922(13) Uani 1.000000 .
H11 H 0.5315(3) 0.7486(2) 0.8313(5) 0.1106(16) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O22 S21 O23 120.26(13) . . ?
N1 S21 O23 105.11(12) . . ?
N1 S21 O22 106.61(12) . . ?
C24 S21 O23 109.90(13) . . ?
C24 S21 O22 109.24(13) . . ?
C24 S21 N1 104.45(11) . . ?
C9 N1 S21 115.27(16) . . ?
C2 N1 S21 112.58(17) . . ?
C2 N1 C9 106.3(2) . . ?
C31 O30 C27 118.9(2) . . ?
C8 C9 N1 106.9(2) . . ?
C13 C9 N1 127.1(2) . . ?
C13 C9 C8 125.7(2) . . ?
C25 C24 S21 119.2(2) . . ?
C29 C24 S21 120.7(2) . . ?
C29 C24 C25 120.0(3) . . ?
C2 C7 C8 111.5(2) . . ?
C6 C7 C8 124.9(3) . . ?
C6 C7 C2 123.6(3) . . ?
C28 C27 O30 124.4(3) . . ?
C26 C27 O30 115.7(3) . . ?
C26 C27 C28 119.9(3) . . ?
C7 C8 C9 107.0(2) . . ?
C10 C8 C9 134.3(3) . . ?
C10 C8 C7 118.6(3) . . ?
C7 C2 N1 107.7(2) . . ?
C3 C2 N1 131.8(3) . . ?
C3 C2 C7 120.5(3) . . ?
C15 C14 C13 123.9(3) . . ?
C19 C14 C13 118.4(3) . . ?
C19 C14 C15 117.4(3) . . ?
C14 C13 C9 133.9(2) . . ?
H13 C13 C9 113.03(15) . . ?
H13 C13 C14 113.03(15) . . ?
H10 C10 C8 121.4(2) . . ?
C11 C10 C8 117.2(4) . . ?
C11 C10 H10 121.4(2) . . ?
C12 C6 C7 115.3(4) . . ?
C5 C6 C7 114.9(3) . . ?
C5 C6 C12 129.8(4) . . ?
H28 C28 C27 120.17(17) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.17(17) . . ?
H12 C12 C6 119.9(2) . . ?
C11 C12 C6 120.2(3) . . ?
C11 C12 H12 119.9(2) . . ?
H15 C15 C14 119.79(17) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.79(19) . . ?
C16 C17 Cl20 119.6(3) . . ?
C18 C17 Cl20 119.6(3) . . ?
C18 C17 C16 120.8(3) . . ?
H25 C25 C24 120.11(17) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.11(18) . . ?
H3 C3 C2 121.47(19) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.5(2) . . ?
C28 C29 C24 120.1(3) . . ?
H29 C29 C24 119.94(17) . . ?
H29 C29 C28 119.94(17) . . ?
H19 C19 C14 118.94(17) . . ?
C18 C19 C14 122.1(3) . . ?
C18 C19 H19 118.9(2) . . ?
C25 C26 C27 120.6(3) . . ?
H26 C26 C27 119.70(17) . . ?
H26 C26 C25 119.70(18) . . ?
C17 C16 C15 120.0(3) . . ?
H16 C16 C15 120.01(19) . . ?
H16 C16 C17 120.0(2) . . ?
H31a C31 O30 109.5 . . ?
H31b C31 O30 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O30 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C19 C18 C17 119.2(3) . . ?
H18 C18 C17 120.4(2) . . ?
H18 C18 C19 120.4(2) . . ?
H4 C4 C3 118.4(2) . . ?
C5 C4 C3 123.2(4) . . ?
C5 C4 H4 118.4(2) . . ?
C4 C5 C6 120.7(3) . . ?
H5 C5 C6 119.6(2) . . ?
H5 C5 C4 119.6(2) . . ?
C12 C11 C10 123.8(3) . . ?
H11 C11 C10 118.1(2) . . ?
H11 C11 C12 118.1(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
S21 O23 1.419(2) . ?
S21 O22 1.425(2) . ?
S21 N1 1.701(2) . ?
S21 C24 1.746(3) . ?
Cl20 C17 1.738(3) . ?
N1 C9 1.467(3) . ?
N1 C2 1.455(3) . ?
O30 C27 1.354(3) . ?
O30 C31 1.421(4) . ?
C9 C8 1.464(4) . ?
C9 C13 1.331(4) . ?
C24 C25 1.382(4) . ?
C24 C29 1.374(4) . ?
C7 C8 1.393(4) . ?
C7 C2 1.399(4) . ?
C7 C6 1.397(4) . ?
C27 C28 1.375(4) . ?
C27 C26 1.380(4) . ?
C8 C10 1.377(4) . ?
C2 C3 1.358(4) . ?
C14 C13 1.456(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.393(4) . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.410(5) . ?
C6 C12 1.405(5) . ?
C6 C5 1.420(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.360(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C17 C16 1.374(5) . ?
C17 C18 1.362(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.360(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(5) . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.367(5) . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.364(6) . ?
C5 H5 0.9300 . ?
C11 H11 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
S21 N1 C9 C8 117.27(18) . . . . ?
S21 N1 C9 C13 -69.1(2) . . . . ?
S21 N1 C2 C7 -121.24(17) . . . . ?
S21 N1 C2 C3 58.4(2) . . . . ?
S21 C24 C25 C26 -175.8(2) . . . . ?
S21 C24 C29 C28 175.8(2) . . . . ?
Cl20 C17 C16 C15 -178.3(2) . . . . ?
Cl20 C17 C18 C19 179.7(3) . . . . ?
N1 C9 C8 C7 7.6(2) . . . . ?
N1 C9 C8 C10 -177.5(2) . . . . ?
N1 C9 C13 C14 -7.8(3) . . . . ?
N1 C2 C7 C8 -1.1(2) . . . . ?
N1 C2 C7 C6 -179.9(2) . . . . ?
N1 C2 C3 C4 180.0(3) . . . . ?
O30 C27 C28 C29 179.9(3) . . . . ?
O30 C27 C26 C25 -179.8(3) . . . . ?
C9 C8 C7 C2 -4.1(2) . . . . ?
C9 C8 C7 C6 174.7(2) . . . . ?
C9 C8 C10 C11 -174.0(4) . . . . ?
C9 C13 C14 C15 -21.8(4) . . . . ?
C9 C13 C14 C19 164.3(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C24 C29 C28 C27 -0.2(3) . . . . ?
C7 C8 C10 C11 0.5(3) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C7 C6 C12 C11 -0.3(3) . . . . ?
C7 C6 C5 C4 0.1(3) . . . . ?
C8 C10 C11 C12 0.2(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C14 C19 C18 C17 -1.8(4) . . . . ?
C10 C11 C12 C6 -0.3(4) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
