#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:55:02 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245329.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_7245329
loop_
_publ_author_name
'Wu, Ying-Ai'
'Wang, Rui-An'
'Jiang, Shu-Yun'
'Jiang, Tai-Bai'
'Song, Jun-Rong'
'Shi, Jun'
'Wu, Wei'
'Pan, Wei-Dong'
'Ren, Hai'
_publ_section_title
;
 Water enables the tunable electrochemical synthesis of heterocyclic 3a-
 or 5a-bromoindolines
;
_journal_issue                   17
_journal_name_full               'Green Chemistry'
_journal_page_first              6720
_journal_page_last               6726
_journal_paper_doi               10.1039/D2GC02086F
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C17 H16 Br N O3 S'
_chemical_formula_sum            'C17 H16 Br N O3 S'
_chemical_formula_weight         394.28
_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_block_doi                 10.5517/ccdc.csd.cc2bybh4
_audit_creation_date             2022-01-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-17 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.863(10)
_cell_angle_beta                 90.752(10)
_cell_angle_gamma                116.824(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2932(10)
_cell_length_b                   8.8298(11)
_cell_length_c                   12.4718(14)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0970
_cell_measurement_theta_min      2.9300
_cell_volume                     808.94(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  50.00   1.00    2.50    --   15.65 -99.00   0.00   61
  2  ω    -25.00  22.00   1.00    2.50    --  -16.43 -99.00 120.00   47
  3  ω    -53.00  20.00   1.00    2.50    --   15.65 -38.00 150.00   73
  4  ω    -50.00 -23.00   1.00    2.50    --  -16.43 121.00  30.00   27
  5  ω    -39.00  82.00   1.00    2.50    --   15.65   0.00-180.00  121
  6  ω    -86.00 -44.00   1.00    2.50    --  -16.43 152.00-169.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221891000
_diffrn_orient_matrix_UB_12      -0.0288493000
_diffrn_orient_matrix_UB_13      -0.0559155000
_diffrn_orient_matrix_UB_21      -0.0333613000
_diffrn_orient_matrix_UB_22      -0.0858102000
_diffrn_orient_matrix_UB_23      0.0111105000
_diffrn_orient_matrix_UB_31      -0.0872983000
_diffrn_orient_matrix_UB_32      -0.0052742000
_diffrn_orient_matrix_UB_33      0.0057605000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0572
_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)+(0.0595P)²+1.7408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2022
_reflns_number_total             2687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2gc02086f2.cif
_cod_data_source_block           exp_10608
_cod_depositor_comments          'Adding full bibliography for 7245329.cif.'
_cod_original_cell_volume        808.94(18)
_cod_database_code               7245329
_shelx_shelxl_version_number     2014/7
_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   0.794
_shelx_estimated_absorpt_t_min   0.590
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C2(H2), C16(H16), C15(H15), C3(H3), C13(H13)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 1.789
_oxdiff_exptl_absorpt_empirical_full_min 0.673
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
Br1 Br 0.96076(10) 0.44499(10) 0.73140(6) 0.0676(3) Uani 1 1 d . . . . .
S1 S 0.39743(18) 0.15061(19) 0.23029(12) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.6917(5) -0.0077(5) 0.1975(3) 0.0440(10) Uani 1 1 d . . . . .
O1 O 0.3010(5) -0.0021(5) 0.1585(4) 0.0524(11) Uani 1 1 d . . . . .
O2 O 0.3014(5) 0.2143(6) 0.3000(4) 0.0524(11) Uani 1 1 d . . . . .
N1 N 0.5346(6) 0.1135(6) 0.3070(4) 0.0329(10) Uani 1 1 d . . . . .
C11 C 0.5353(7) 0.3150(7) 0.1562(4) 0.0346(13) Uani 1 1 d . . . . .
C1 C 0.6288(7) 0.2147(7) 0.4041(4) 0.0321(12) Uani 1 1 d . . . . .
C6 C 0.7107(7) 0.1278(7) 0.4530(4) 0.0343(13) Uani 1 1 d . . . . .
C10 C 0.5751(7) -0.0314(7) 0.2809(4) 0.0353(13) Uani 1 1 d . . . . .
H10 H 0.4632 -0.1384 0.2643 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8078(7) 0.1980(8) 0.5493(5) 0.0407(14) Uani 1 1 d . . . . .
H5 H 0.8614 0.1411 0.5828 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6324(8) 0.2817(8) 0.0760(5) 0.0424(14) Uani 1 1 d . . . . .
H12 H 0.6235 0.1728 0.0604 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6472(7) 0.3692(7) 0.4509(5) 0.0383(13) Uani 1 1 d . . . . .
H2 H 0.5926 0.4257 0.4178 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6759(7) -0.0340(7) 0.3840(5) 0.0378(13) Uani 1 1 d . . . . .
H7 H 0.6044 -0.1350 0.4200 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5447(8) 0.4750(8) 0.1768(5) 0.0404(14) Uani 1 1 d . . . . .
H16 H 0.4770 0.4961 0.2298 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7574(8) 0.5762(8) 0.0408(5) 0.0416(14) Uani 1 1 d . . . . .
C15 C 0.6535(8) 0.6024(8) 0.1194(5) 0.0458(15) Uani 1 1 d . . . . .
H15 H 0.6579 0.7098 0.1334 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8270(8) 0.3534(8) 0.5973(4) 0.0427(14) Uani 1 1 d . . . . .
C3 C 0.7493(8) 0.4408(8) 0.5492(5) 0.0433(14) Uani 1 1 d . . . . .
H3 H 0.7649 0.5464 0.5819 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8494(8) -0.0349(8) 0.3430(5) 0.0454(15) Uani 1 1 d . . . . .
H8A H 0.9516 0.0289 0.3953 0.055 Uiso 1 1 calc R U . . .
H8B H 0.8341 -0.1506 0.3266 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7436(8) 0.4138(8) 0.0191(5) 0.0439(15) Uani 1 1 d . . . . .
H13 H 0.8102 0.3927 -0.0346 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8723(8) 0.0499(8) 0.2443(5) 0.0455(15) Uani 1 1 d . . . . .
H9A H 0.9323 0.1732 0.2619 0.055 Uiso 1 1 calc R U . . .
H9B H 0.9435 0.0173 0.1947 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8811(9) 0.7196(9) -0.0176(6) 0.0604(18) Uani 1 1 d . . . . .
H17A H 0.8331 0.7997 -0.0214 0.091 Uiso 1 1 calc R U . . .
H17B H 0.8914 0.6754 -0.0894 0.091 Uiso 1 1 calc R U . . .
H17C H 0.9985 0.7760 0.0203 0.091 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O1 S1 O2 119.9(2) . . ?
O1 S1 N1 105.6(2) . . ?
O1 S1 C11 109.1(3) . . ?
O2 S1 N1 107.3(2) . . ?
O2 S1 C11 107.8(3) . . ?
N1 S1 C11 106.3(2) . . ?
C10 O3 C9 108.5(4) . . ?
C1 N1 S1 125.2(4) . . ?
C1 N1 C10 111.9(4) . . ?
C10 N1 S1 122.9(4) . . ?
C12 C11 S1 119.4(4) . . ?
C16 C11 S1 120.2(4) . . ?
C16 C11 C12 120.4(5) . . ?
C6 C1 N1 107.6(5) . . ?
C2 C1 N1 131.1(5) . . ?
C2 C1 C6 121.3(5) . . ?
C1 C6 C7 110.7(5) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 130.1(5) . . ?
O3 C10 N1 113.0(4) . . ?
O3 C10 H10 110.8 . . ?
O3 C10 C7 107.4(4) . . ?
N1 C10 H10 110.8 . . ?
N1 C10 C7 103.9(4) . . ?
C7 C10 H10 110.8 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C6 C7 C10 104.7(4) . . ?
C6 C7 H7 111.7 . . ?
C6 C7 C8 113.1(5) . . ?
C10 C7 H7 111.7 . . ?
C10 C7 C8 103.4(5) . . ?
C8 C7 H7 111.7 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 C17 120.6(6) . . ?
C13 C14 C17 121.5(6) . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C5 C4 Br1 118.7(5) . . ?
C5 C4 C3 121.2(5) . . ?
C3 C4 Br1 120.1(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
C9 C8 C7 102.1(5) . . ?
C9 C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.3 . . ?
O3 C9 C8 105.3(5) . . ?
O3 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
C8 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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
Br1 C4 1.884(6) . ?
S1 O1 1.422(4) . ?
S1 O2 1.425(4) . ?
S1 N1 1.640(4) . ?
S1 C11 1.753(6) . ?
O3 C10 1.397(6) . ?
O3 C9 1.440(7) . ?
N1 C1 1.414(7) . ?
N1 C10 1.470(7) . ?
C11 C12 1.382(8) . ?
C11 C16 1.376(8) . ?
C1 C6 1.406(7) . ?
C1 C2 1.368(8) . ?
C6 C5 1.359(8) . ?
C6 C7 1.495(8) . ?
C10 H10 0.9800 . ?
C10 C7 1.532(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.536(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(8) . ?
C14 C15 1.383(8) . ?
C14 C13 1.384(8) . ?
C14 C17 1.490(8) . ?
C15 H15 0.9300 . ?
C4 C3 1.379(8) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.476(8) . ?
C13 H13 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
Br1 C4 C3 C2 -178.6(4) . . . . ?
S1 N1 C1 C6 171.8(4) . . . . ?
S1 N1 C1 C2 -8.0(8) . . . . ?
S1 N1 C10 O3 74.7(5) . . . . ?
S1 N1 C10 C7 -169.3(4) . . . . ?
S1 C11 C12 C13 -178.9(4) . . . . ?
S1 C11 C16 C15 179.5(4) . . . . ?
O3 C10 C7 C6 110.8(5) . . . . ?
O3 C10 C7 C8 -7.9(6) . . . . ?
O1 S1 N1 C1 -165.9(4) . . . . ?
O1 S1 N1 C10 14.7(5) . . . . ?
O1 S1 C11 C12 -43.1(5) . . . . ?
O1 S1 C11 C16 136.0(4) . . . . ?
O2 S1 N1 C1 -36.9(5) . . . . ?
O2 S1 N1 C10 143.7(4) . . . . ?
O2 S1 C11 C12 -174.9(4) . . . . ?
O2 S1 C11 C16 4.3(5) . . . . ?
N1 S1 C11 C12 70.3(5) . . . . ?
N1 S1 C11 C16 -110.5(4) . . . . ?
N1 C1 C6 C5 -178.9(5) . . . . ?
N1 C1 C6 C7 2.3(6) . . . . ?
N1 C1 C2 C3 179.7(5) . . . . ?
N1 C10 C7 C6 -9.1(5) . . . . ?
N1 C10 C7 C8 -127.8(5) . . . . ?
C11 S1 N1 C1 78.2(5) . . . . ?
C11 S1 N1 C10 -101.2(5) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C11 C16 C15 C14 -0.7(8) . . . . ?
C1 N1 C10 O3 -104.8(5) . . . . ?
C1 N1 C10 C7 11.3(6) . . . . ?
C1 C6 C5 C4 -0.7(8) . . . . ?
C1 C6 C7 C10 4.5(6) . . . . ?
C1 C6 C7 C8 116.3(5) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C6 C5 C4 Br1 179.4(4) . . . . ?
C6 C5 C4 C3 -0.2(9) . . . . ?
C6 C7 C8 C9 -85.9(6) . . . . ?
C10 O3 C9 C8 33.4(6) . . . . ?
C10 N1 C1 C6 -8.8(6) . . . . ?
C10 N1 C1 C2 171.4(5) . . . . ?
C10 C7 C8 C9 26.7(6) . . . . ?
C5 C6 C7 C10 -174.1(5) . . . . ?
C5 C6 C7 C8 -62.2(8) . . . . ?
C5 C4 C3 C2 1.0(9) . . . . ?
C12 C11 C16 C15 -1.4(8) . . . . ?
C2 C1 C6 C5 0.9(8) . . . . ?
C2 C1 C6 C7 -177.9(5) . . . . ?
C7 C6 C5 C4 177.7(5) . . . . ?
C7 C8 C9 O3 -36.6(6) . . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C15 C14 C13 C12 -1.5(8) . . . . ?
C13 C14 C15 C16 2.1(8) . . . . ?
C9 O3 C10 N1 98.9(5) . . . . ?
C9 O3 C10 C7 -15.1(6) . . . . ?
C17 C14 C15 C16 -177.4(5) . . . . ?
C17 C14 C13 C12 178.0(5) . . . . ?
