#------------------------------------------------------------------------------
#$Date: 2021-11-03 22:26:10 +0200 (Wed, 03 Nov 2021) $
#$Revision: 270231 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/90/4519092.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_4519092
loop_
_publ_author_name
'Leng, Lingying'
'Ready, Joseph M.'
_publ_section_title
;
 Hydroesterification and Difunctionalization of Olefins with
 N-Hydroxyphthalimide Esters
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              13714
_journal_page_last               13720
_journal_paper_doi               10.1021/acscatal.1c03969
_journal_year                    2021
_chemical_formula_moiety         'C20 H13 Cl4 N O6'
_chemical_formula_sum            'C20 H13 Cl4 N O6'
_chemical_formula_weight         505.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 115.585(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.730(5)
_cell_length_b                   7.9612(13)
_cell_length_c                   19.899(3)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.69
_cell_volume                     3962.2(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.060
_diffrn_reflns_theta_min         2.147
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.8252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0306P)²+4.7614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4301
_reflns_number_total             4757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c03969_si_002.cif
_cod_data_source_block           ling1
_cod_original_cell_volume        3962.1(11)
_cod_database_code               4519092
_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   0.862
_shelx_estimated_absorpt_t_min   0.784
_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:
 C9(H9), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
Cl1 Cl 0.61397(2) 0.14582(4) -0.01839(2) 0.02023(8) Uani 1 1 d . . . . .
Cl2 Cl 0.56980(2) 0.44608(4) -0.12835(2) 0.01852(8) Uani 1 1 d . . . . .
Cl3 Cl 0.53366(2) 0.77312(4) -0.07893(2) 0.01845(8) Uani 1 1 d . . . . .
Cl4 Cl 0.53913(2) 0.80244(4) 0.08159(2) 0.01860(8) Uani 1 1 d . . . . .
O1 O 0.63309(4) 0.08111(12) 0.14778(5) 0.01815(19) Uani 1 1 d . . . . .
O2 O 0.56548(4) 0.54514(12) 0.21298(5) 0.01902(19) Uani 1 1 d . . . . .
O3 O 0.55462(4) 0.07842(12) 0.22475(5) 0.01757(19) Uani 1 1 d . . . . .
O4 O 0.66033(4) 0.15950(12) 0.38577(5) 0.01844(19) Uani 1 1 d . . . . .
O5 O 0.68588(4) 0.40918(14) 0.35884(5) 0.0240(2) Uani 1 1 d . . . . .
O6 O 0.72579(4) 0.52386(13) 0.69458(5) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.59932(4) 0.29163(13) 0.19580(6) 0.0139(2) Uani 1 1 d . . . . .
C1 C 0.61236(5) 0.21616(16) 0.14202(7) 0.0139(2) Uani 1 1 d . . . . .
C2 C 0.59555(5) 0.34046(15) 0.07944(7) 0.0131(2) Uani 1 1 d . . . . .
C3 C 0.59431(5) 0.32638(16) 0.00942(7) 0.0139(2) Uani 1 1 d . . . . .
C4 C 0.57441(5) 0.46187(16) -0.03987(7) 0.0139(2) Uani 1 1 d . . . . .
C5 C 0.55776(5) 0.60914(16) -0.01749(7) 0.0138(2) Uani 1 1 d . . . . .
C6 C 0.55945(5) 0.62214(15) 0.05413(7) 0.0134(2) Uani 1 1 d . . . . .
C7 C 0.57764(5) 0.48516(15) 0.10084(7) 0.0126(2) Uani 1 1 d . . . . .
C8 C 0.57913(5) 0.45442(16) 0.17615(7) 0.0138(2) Uani 1 1 d . . . . .
C9 C 0.59535(5) 0.20148(16) 0.25653(7) 0.0150(2) Uani 1 1 d . . . . .
H9 H 0.584699 0.282018 0.286286 0.018 Uiso 1 1 calc R U . . .
C10 C 0.62966(6) -0.07493(17) 0.30157(7) 0.0207(3) Uani 1 1 d . . . . .
H10A H 0.638864 -0.133527 0.264780 0.025 Uiso 1 1 calc R U . . .
H10B H 0.646604 -0.134419 0.349919 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56950(6) -0.06320(17) 0.27453(7) 0.0193(3) Uani 1 1 d . . . . .
H11A H 0.551603 -0.166949 0.248052 0.023 Uiso 1 1 calc R U . . .
H11B H 0.560147 -0.043883 0.316624 0.023 Uiso 1 1 calc R U . . .
C12 C 0.68030(5) 0.31671(18) 0.40321(7) 0.0178(3) Uani 1 1 d . . . . .
C13 C 0.69315(5) 0.36272(17) 0.48137(7) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.68559(5) 0.25205(17) 0.53009(7) 0.0167(2) Uani 1 1 d . . . . .
H14 H 0.673037 0.141578 0.513776 0.020 Uiso 1 1 calc R U . . .
C15 C 0.69610(5) 0.30038(17) 0.60228(7) 0.0167(3) Uani 1 1 d . . . . .
H15 H 0.690622 0.224065 0.635036 0.020 Uiso 1 1 calc R U . . .
C16 C 0.71473(5) 0.46195(17) 0.62579(7) 0.0162(2) Uani 1 1 d . . . . .
C17 C 0.72300(5) 0.57392(17) 0.57742(8) 0.0193(3) Uani 1 1 d . . . . .
H17 H 0.736035 0.683921 0.593868 0.023 Uiso 1 1 calc R U . . .
C18 C 0.71220(5) 0.52423(17) 0.50590(7) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.717753 0.600390 0.473165 0.022 Uiso 1 1 calc R U . . .
C19 C 0.72325(6) 0.40907(19) 0.74855(8) 0.0252(3) Uani 1 1 d . . . . .
H19A H 0.686534 0.368014 0.731549 0.038 Uiso 1 1 calc R U . . .
H19B H 0.734270 0.466793 0.796420 0.038 Uiso 1 1 calc R U . . .
H19C H 0.747222 0.313988 0.754560 0.038 Uiso 1 1 calc R U . . .
C20 C 0.64672(5) 0.10808(17) 0.30957(7) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.676939 0.126811 0.295721 0.021 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'
Cl Cl 0.1484 0.1585 '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'
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
C9 O3 C11 107.31(9) . . ?
C12 O4 C20 114.92(10) . . ?
C16 O6 C19 117.39(11) . . ?
C1 N1 C9 124.10(11) . . ?
C8 N1 C1 112.78(10) . . ?
C8 N1 C9 121.75(10) . . ?
O1 C1 N1 125.48(11) . . ?
O1 C1 C2 129.40(11) . . ?
N1 C1 C2 105.11(10) . . ?
C3 C2 C1 130.31(12) . . ?
C3 C2 C7 121.21(11) . . ?
C7 C2 C1 108.44(10) . . ?
C2 C3 Cl1 121.39(10) . . ?
C2 C3 C4 118.28(11) . . ?
C4 C3 Cl1 120.29(9) . . ?
C3 C4 Cl2 119.66(10) . . ?
C3 C4 C5 120.40(11) . . ?
C5 C4 Cl2 119.94(9) . . ?
C4 C5 Cl3 119.40(9) . . ?
C4 C5 C6 120.74(11) . . ?
C6 C5 Cl3 119.84(10) . . ?
C5 C6 Cl4 120.76(10) . . ?
C7 C6 Cl4 121.46(10) . . ?
C7 C6 C5 117.78(11) . . ?
C2 C7 C8 108.11(11) . . ?
C6 C7 C2 121.55(11) . . ?
C6 C7 C8 130.23(11) . . ?
O2 C8 N1 125.47(11) . . ?
O2 C8 C7 129.14(12) . . ?
N1 C8 C7 105.38(10) . . ?
O3 C9 N1 107.60(10) . . ?
O3 C9 H9 108.9 . . ?
O3 C9 C20 107.02(10) . . ?
N1 C9 H9 108.9 . . ?
N1 C9 C20 115.29(10) . . ?
C20 C9 H9 108.9 . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C11 C10 C20 102.88(11) . . ?
C20 C10 H10A 111.2 . . ?
C20 C10 H10B 111.2 . . ?
O3 C11 C10 103.69(11) . . ?
O3 C11 H11A 111.0 . . ?
O3 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
O4 C12 C13 112.57(11) . . ?
O5 C12 O4 122.92(12) . . ?
O5 C12 C13 124.50(13) . . ?
C14 C13 C12 122.27(12) . . ?
C14 C13 C18 119.19(12) . . ?
C18 C13 C12 118.52(12) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.14(13) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.03(12) . . ?
C16 C15 H15 120.5 . . ?
O6 C16 C15 124.33(12) . . ?
O6 C16 C17 115.35(12) . . ?
C15 C16 C17 120.32(12) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.93(13) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.39(12) . . ?
C17 C18 H18 119.8 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C9 108.89(10) . . ?
O4 C20 C10 107.95(10) . . ?
O4 C20 H20 112.0 . . ?
C9 C20 H20 112.0 . . ?
C10 C20 C9 103.66(11) . . ?
C10 C20 H20 112.0 . . ?
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
Cl1 C3 1.7118(13) . ?
Cl2 C4 1.7140(12) . ?
Cl3 C5 1.7146(13) . ?
Cl4 C6 1.7153(13) . ?
O1 C1 1.2011(16) . ?
O2 C8 1.2005(15) . ?
O3 C9 1.4208(16) . ?
O3 C11 1.4386(15) . ?
O4 C12 1.3518(17) . ?
O4 C20 1.4543(15) . ?
O5 C12 1.2098(17) . ?
O6 C16 1.3594(16) . ?
O6 C19 1.4349(17) . ?
N1 C1 1.4041(16) . ?
N1 C8 1.3989(16) . ?
N1 C9 1.4499(16) . ?
C1 C2 1.4986(17) . ?
C2 C3 1.3833(17) . ?
C2 C7 1.3920(17) . ?
C3 C4 1.4010(18) . ?
C4 C5 1.4013(18) . ?
C5 C6 1.4095(17) . ?
C6 C7 1.3793(17) . ?
C7 C8 1.5015(16) . ?
C9 H9 1.0000 . ?
C9 C20 1.5483(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(2) . ?
C10 C20 1.519(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.4837(18) . ?
C13 C14 1.3912(18) . ?
C13 C18 1.3957(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3911(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3897(19) . ?
C16 C17 1.4015(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3796(19) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
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
Cl1 C3 C4 Cl2 0.01(15) . . . . ?
Cl1 C3 C4 C5 179.32(9) . . . . ?
Cl2 C4 C5 Cl3 -0.78(14) . . . . ?
Cl2 C4 C5 C6 177.71(9) . . . . ?
Cl3 C5 C6 Cl4 -1.58(14) . . . . ?
Cl3 C5 C6 C7 178.08(9) . . . . ?
Cl4 C6 C7 C2 -178.18(9) . . . . ?
Cl4 C6 C7 C8 6.27(18) . . . . ?
O1 C1 C2 C3 7.5(2) . . . . ?
O1 C1 C2 C7 -174.83(13) . . . . ?
O3 C9 C20 O4 -113.58(11) . . . . ?
O3 C9 C20 C10 1.15(13) . . . . ?
O4 C12 C13 C14 0.78(17) . . . . ?
O4 C12 C13 C18 -177.59(11) . . . . ?
O5 C12 C13 C14 179.47(13) . . . . ?
O5 C12 C13 C18 1.1(2) . . . . ?
O6 C16 C17 C18 -179.03(12) . . . . ?
N1 C1 C2 C3 -173.30(12) . . . . ?
N1 C1 C2 C7 4.41(13) . . . . ?
N1 C9 C20 O4 126.79(11) . . . . ?
N1 C9 C20 C10 -118.48(12) . . . . ?
C1 N1 C8 O2 -179.48(12) . . . . ?
C1 N1 C8 C7 1.65(13) . . . . ?
C1 N1 C9 O3 -60.65(15) . . . . ?
C1 N1 C9 C20 58.66(16) . . . . ?
C1 C2 C3 Cl1 -0.09(19) . . . . ?
C1 C2 C3 C4 177.37(12) . . . . ?
C1 C2 C7 C6 -179.93(11) . . . . ?
C1 C2 C7 C8 -3.51(13) . . . . ?
C2 C3 C4 Cl2 -177.48(9) . . . . ?
C2 C3 C4 C5 1.84(18) . . . . ?
C2 C7 C8 O2 -177.53(13) . . . . ?
C2 C7 C8 N1 1.28(13) . . . . ?
C3 C2 C7 C6 -1.97(18) . . . . ?
C3 C2 C7 C8 174.46(11) . . . . ?
C3 C4 C5 Cl3 179.91(9) . . . . ?
C3 C4 C5 C6 -1.61(18) . . . . ?
C4 C5 C6 Cl4 179.95(9) . . . . ?
C4 C5 C6 C7 -0.40(17) . . . . ?
C5 C6 C7 C2 2.17(18) . . . . ?
C5 C6 C7 C8 -173.38(12) . . . . ?
C6 C7 C8 O2 -1.5(2) . . . . ?
C6 C7 C8 N1 177.29(12) . . . . ?
C7 C2 C3 Cl1 -177.55(9) . . . . ?
C7 C2 C3 C4 -0.09(18) . . . . ?
C8 N1 C1 O1 175.58(12) . . . . ?
C8 N1 C1 C2 -3.71(13) . . . . ?
C8 N1 C9 O3 105.02(12) . . . . ?
C8 N1 C9 C20 -135.67(12) . . . . ?
C9 O3 C11 C10 -38.46(12) . . . . ?
C9 N1 C1 O1 -17.6(2) . . . . ?
C9 N1 C1 C2 163.10(11) . . . . ?
C9 N1 C8 O2 13.37(19) . . . . ?
C9 N1 C8 C7 -165.50(10) . . . . ?
C11 O3 C9 N1 147.71(10) . . . . ?
C11 O3 C9 C20 23.25(12) . . . . ?
C11 C10 C20 O4 92.12(11) . . . . ?
C11 C10 C20 C9 -23.28(12) . . . . ?
C12 O4 C20 C9 -72.93(13) . . . . ?
C12 O4 C20 C10 175.15(10) . . . . ?
C12 C13 C14 C15 -177.61(12) . . . . ?
C12 C13 C18 C17 177.92(12) . . . . ?
C13 C14 C15 C16 -0.35(19) . . . . ?
C14 C13 C18 C17 -0.50(19) . . . . ?
C14 C15 C16 O6 179.23(12) . . . . ?
C14 C15 C16 C17 -0.30(19) . . . . ?
C15 C16 C17 C18 0.55(19) . . . . ?
C16 C17 C18 C13 -0.14(19) . . . . ?
C18 C13 C14 C15 0.75(19) . . . . ?
C19 O6 C16 C15 6.71(18) . . . . ?
C19 O6 C16 C17 -173.73(12) . . . . ?
C20 O4 C12 O5 0.94(18) . . . . ?
C20 O4 C12 C13 179.65(10) . . . . ?
C20 C10 C11 O3 37.76(12) . . . . ?
