#------------------------------------------------------------------------------
#$Date: 2022-10-20 03:39:49 +0300 (Thu, 20 Oct 2022) $
#$Revision: 278643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158940.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_7158940
loop_
_publ_author_name
'Hsueh, Nai-Chen'
'Chang, Meng-Yang'
_publ_section_title
;
 Tandem cyclocondensation of 1,3-bis-sulfonylpropan-2-ones with
 arylaldehydes. One-pot synthesis of tris-sulfonyl 3-arylphenols
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01703B
_journal_year                    2022
_chemical_formula_moiety         'C17 H18 O7 S2'
_chemical_formula_sum            'C17 H18 O7 S2'
_chemical_formula_weight         398.43
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.946(3)
_cell_angle_beta                 96.419(2)
_cell_angle_gamma                118.360(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8981(3)
_cell_length_b                   9.9008(3)
_cell_length_c                   10.6735(3)
_cell_measurement_reflns_used    8160
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8950
_cell_measurement_theta_min      2.3890
_cell_volume                     878.66(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -5.00   0.50    4.44    --   10.60 -80.00 -93.00   50
  2  ω     42.00  67.00   0.50    4.44    --   10.60  80.00  29.00   50
  3  ω      4.00  78.00   0.50    4.44    --  -10.90  80.00  29.00  148
  4  ω    -47.00  13.00   0.50    4.44    --  -10.90 -80.00 -93.00  120
  5  ω     44.00  70.00   0.50    4.44    --   10.60  77.00  90.00   52
  6  ω    -78.00  12.00   0.50    4.44    --   10.60 -57.00 -60.00  180
  7  ω     -2.00  24.00   0.50    4.44    --   10.60  82.00-180.00   52
  8  ω    -15.00  11.00   0.50    4.44    --   10.60 -82.00  60.00   52
  9  ω    -78.00  36.00   0.50    4.44    --   10.60 -77.00-150.00  228
 10  ω    -15.00  98.00   0.50    4.44    --   10.60  82.00  90.00  226
 11  ω    -62.00 -36.00   0.50    4.44    --   10.60 -82.00  60.00   52
 12  ω     21.00  77.00   0.50    4.44    --   10.60  77.00 150.00  112
 13  ω    -17.00  11.00   0.50    4.44    --   10.60  82.00 -30.00   56
 14  ω     15.00  41.00   0.50    4.44    --   10.60  82.00 -30.00   52
 15  ω     -8.00  85.00   0.50    4.44    --   10.60  82.00   0.00  186
 16  ω    -40.00  17.00   0.50    4.44    --  -10.90 -82.00  90.00  114
 17  ω    -98.00 -73.00   0.50    4.44    --  -10.90 -82.00  90.00   50
 18  ω    -83.00  14.00   0.50    4.44    --  -10.90 -77.00 150.00  194
;
_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      -0.0146163000
_diffrn_orient_matrix_UB_12      0.0457962000
_diffrn_orient_matrix_UB_13      0.0504114000
_diffrn_orient_matrix_UB_21      0.0228980000
_diffrn_orient_matrix_UB_22      0.0613957000
_diffrn_orient_matrix_UB_23      -0.0320303000
_diffrn_orient_matrix_UB_31      -0.0792272000
_diffrn_orient_matrix_UB_32      -0.0362725000
_diffrn_orient_matrix_UB_33      -0.0357625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0424
_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
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2966
_reflns_number_total             3438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ob01703b2.cif
_cod_data_source_block           mcomebs48
_cod_original_cell_volume        878.66(5)
_cod_database_code               7158940
_chemical_oxdiff_formula         'C16 H18 O7 S2'
_diffrn_oxdiff_digest_frames
;
01460424db12a05e967eab8acdd91f252800025753f
;
_diffrn_oxdiff_digest_hkl
;
0180005e5917b0d7321502cf754f1aff94c38d
;
_reflns_odcompleteness_completeness 99.11
_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 Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), 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 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.689
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.13312(5) 0.66850(5) 0.17663(4) 0.01749(13) Uani 1 d . . .
S2 S 0.33081(5) 0.27725(5) 0.08080(4) 0.01761(13) Uani 1 d . . .
O1 O 0.44019(16) 0.61245(15) 0.24565(12) 0.0233(3) Uani 1 d . . .
O2 O 0.01913(15) 0.50091(15) 0.15037(12) 0.0229(3) Uani 1 d . . .
O3 O 0.08809(16) 0.77056(16) 0.12768(12) 0.0232(3) Uani 1 d . . .
O4 O 0.35936(16) 0.95125(15) 0.74620(12) 0.0223(3) Uani 1 d . . .
O5 O 0.50055(15) 0.35280(16) 0.11292(13) 0.0225(3) Uani 1 d . . .
O6 O 0.24255(17) 0.13468(15) -0.02682(13) 0.0253(3) Uani 1 d . . .
O7 O 0.07761(16) 0.18852(17) 0.54811(13) 0.0270(3) Uani 1 d . . .
C1 C 0.3490(2) 0.5737(2) 0.14286(17) 0.0161(4) Uani 1 d . . .
C2 C 0.2951(2) 0.6850(2) 0.10803(17) 0.0168(4) Uani 1 d . . .
H2A H 0.2633 0.6593 0.0114 0.020 Uiso 1 calc . . R
H2B H 0.3844 0.7966 0.1409 0.020 Uiso 1 calc . . R
C3 C 0.2071(2) 0.7486(2) 0.34688(17) 0.0176(4) Uani 1 d . . .
C4 C 0.1858(2) 0.6482(2) 0.42669(18) 0.0221(4) Uani 1 d . . .
H4 H 0.1371 0.5363 0.3888 0.027 Uiso 1 calc . . R
C5 C 0.2356(2) 0.7113(2) 0.56216(19) 0.0222(4) Uani 1 d . . .
H5 H 0.2199 0.6432 0.6177 0.027 Uiso 1 calc . . R
C6 C 0.3090(2) 0.8758(2) 0.61532(17) 0.0183(4) Uani 1 d . . .
C7 C 0.3329(2) 0.9761(2) 0.53435(18) 0.0187(4) Uani 1 d . . .
H7 H 0.3852 1.0884 0.5718 0.022 Uiso 1 calc . . R
C8 C 0.2811(2) 0.9132(2) 0.40028(18) 0.0181(4) Uani 1 d . . .
H8 H 0.2956 0.9812 0.3449 0.022 Uiso 1 calc . . R
C9 C 0.3142(3) 0.8544(2) 0.83569(19) 0.0266(5) Uani 1 d . . .
H9A H 0.1998 0.7805 0.8104 0.040 Uiso 1 calc . . GR
H9B H 0.3435 0.9233 0.9249 0.040 Uiso 1 calc . . GR
H9C H 0.3686 0.7934 0.8327 0.040 Uiso 1 calc . . GR
C10 C 0.2792(2) 0.4155(2) 0.04049(17) 0.0170(4) Uani 1 d . . .
H10A H 0.3119 0.4368 -0.0413 0.020 Uiso 1 calc . . R
H10B H 0.1628 0.3642 0.0216 0.020 Uiso 1 calc . . R
C11 C 0.2608(2) 0.2424(2) 0.22160(17) 0.0175(4) Uani 1 d . . .
C12 C 0.3653(2) 0.3121(2) 0.34394(18) 0.0186(4) Uani 1 d . . .
H12 H 0.4758 0.3716 0.3506 0.022 Uiso 1 calc . . R
C13 C 0.3088(2) 0.2951(2) 0.45618(18) 0.0189(4) Uani 1 d . . .
H13 H 0.3799 0.3417 0.5400 0.023 Uiso 1 calc . . R
C14 C 0.1462(2) 0.2089(2) 0.44491(18) 0.0201(4) Uani 1 d . . .
C15 C 0.0420(2) 0.1365(2) 0.32124(19) 0.0223(4) Uani 1 d . . .
H15 H -0.0685 0.0756 0.3142 0.027 Uiso 1 calc . . R
C16 C 0.0985(2) 0.1530(2) 0.20960(18) 0.0209(4) Uani 1 d . . .
H16 H 0.0278 0.1041 0.1255 0.025 Uiso 1 calc . . R
C17 C 0.1780(3) 0.2634(3) 0.67710(19) 0.0293(5) Uani 1 d . . .
H17A H 0.2521 0.2247 0.6864 0.044 Uiso 1 calc . . GR
H17B H 0.1138 0.2376 0.7420 0.044 Uiso 1 calc . . GR
H17C H 0.2371 0.3795 0.6914 0.044 Uiso 1 calc . . GR
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'
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
O2 S1 C2 107.81(8) . . ?
O2 S1 C3 108.05(8) . . ?
O3 S1 O2 119.70(8) . . ?
O3 S1 C2 105.53(8) . . ?
O3 S1 C3 108.38(8) . . ?
C3 S1 C2 106.69(9) . . ?
O5 S2 C10 108.66(8) . . ?
O5 S2 C11 109.26(8) . . ?
O6 S2 O5 118.12(8) . . ?
O6 S2 C10 105.70(8) . . ?
O6 S2 C11 109.92(8) . . ?
C11 S2 C10 104.24(9) . . ?
C6 O4 C9 117.92(15) . . ?
C14 O7 C17 117.92(16) . . ?
O1 C1 C2 120.89(16) . . ?
O1 C1 C10 124.31(16) . . ?
C10 C1 C2 114.80(15) . . ?
S1 C2 H2A 109.2 . . ?
S1 C2 H2B 109.2 . . ?
C1 C2 S1 111.93(12) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 S1 120.08(14) . . ?
C4 C3 C8 120.97(17) . . ?
C8 C3 S1 118.89(14) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.91(17) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.01(17) . . ?
C6 C5 H5 120.5 . . ?
O4 C6 C5 124.43(17) . . ?
O4 C6 C7 114.86(16) . . ?
C5 C6 C7 120.70(17) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.25(17) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 120.4 . . ?
C7 C8 C3 119.15(17) . . ?
C7 C8 H8 120.4 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S2 C10 H10A 108.2 . . ?
S2 C10 H10B 108.2 . . ?
C1 C10 S2 116.35(12) . . ?
C1 C10 H10A 108.2 . . ?
C1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 S2 120.13(14) . . ?
C12 C11 C16 120.89(17) . . ?
C16 C11 S2 118.84(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.07(18) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.26(17) . . ?
C14 C13 H13 120.4 . . ?
O7 C14 C13 124.33(17) . . ?
O7 C14 C15 115.39(17) . . ?
C13 C14 C15 120.29(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(18) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.11(17) . . ?
C15 C16 H16 120.4 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
O7 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
S1 O2 1.4419(13) . ?
S1 O3 1.4385(13) . ?
S1 C2 1.7868(19) . ?
S1 C3 1.7524(18) . ?
S2 O5 1.4421(13) . ?
S2 O6 1.4364(14) . ?
S2 C10 1.7776(18) . ?
S2 C11 1.7496(18) . ?
O1 C1 1.206(2) . ?
O4 C6 1.361(2) . ?
O4 C9 1.438(2) . ?
O7 C14 1.355(2) . ?
O7 C17 1.428(2) . ?
C1 C2 1.519(2) . ?
C1 C10 1.509(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(3) . ?
C3 C8 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.389(2) . ?
C11 C16 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(3) . ?
C14 C15 1.398(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 C3 C4 C5 -175.87(15) . . . . ?
S1 C3 C8 C7 177.00(14) . . . . ?
S2 C11 C12 C13 174.74(14) . . . . ?
S2 C11 C16 C15 -174.54(14) . . . . ?
O1 C1 C2 S1 -84.20(19) . . . . ?
O1 C1 C10 S2 2.9(2) . . . . ?
O2 S1 C2 C1 -46.79(14) . . . . ?
O2 S1 C3 C4 16.45(18) . . . . ?
O2 S1 C3 C8 -160.81(14) . . . . ?
O3 S1 C2 C1 -175.80(12) . . . . ?
O3 S1 C3 C4 147.56(15) . . . . ?
O3 S1 C3 C8 -29.71(17) . . . . ?
O4 C6 C7 C8 -177.37(16) . . . . ?
O5 S2 C10 C1 -56.02(15) . . . . ?
O5 S2 C11 C12 11.91(17) . . . . ?
O5 S2 C11 C16 -172.42(14) . . . . ?
O6 S2 C10 C1 176.26(13) . . . . ?
O6 S2 C11 C12 143.02(15) . . . . ?
O6 S2 C11 C16 -41.31(17) . . . . ?
O7 C14 C15 C16 178.28(17) . . . . ?
C2 S1 C3 C4 -99.24(17) . . . . ?
C2 S1 C3 C8 83.50(16) . . . . ?
C2 C1 C10 S2 -176.78(12) . . . . ?
C3 S1 C2 C1 69.06(14) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C4 C5 C6 O4 178.35(17) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C3 -1.1(3) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C9 O4 C6 C5 -9.4(3) . . . . ?
C9 O4 C6 C7 169.30(16) . . . . ?
C10 S2 C11 C12 -104.10(16) . . . . ?
C10 S2 C11 C16 71.58(16) . . . . ?
C10 C1 C2 S1 95.44(16) . . . . ?
C11 S2 C10 C1 60.39(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C12 C13 C14 O7 -178.03(17) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C17 O7 C14 C13 1.6(3) . . . . ?
C17 O7 C14 C15 -178.34(17) . . . . ?
