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#$Date: 2025-03-04 20:41:59 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134105.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_7134105
loop_
_publ_author_name
'Sah, Pooja'
'Kapur, Manmohan'
_publ_section_title
;
 Palladium-catalyzed distal γ- and ε-benzylation, allylation
 and allenylation of enones.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1874
_journal_page_last               1877
_journal_paper_doi               10.1039/d4cc05607h
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H13 N O3'
_chemical_formula_sum            'C15 H13 N O3'
_chemical_formula_weight         255.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-26 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.579(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.151(3)
_cell_length_b                   14.019(7)
_cell_length_c                   7.211(3)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    99.00
_cell_measurement_theta_max      30.244
_cell_measurement_theta_min      2.906
_cell_volume                     618.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10262
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.244
_diffrn_reflns_theta_min         2.906
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1433 before and 0.1010 after correction.
The Ratio of minimum to maximum transmission is 0.6137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 487 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     274
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0684
_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)+0.1485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.621
_reflns_number_gt                1775
_reflns_number_total             2984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05607h2.cif
_cod_data_source_block           PO_04NO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'DUAL' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134105--7134106.cif.
;
_cod_database_code               7134105
_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   0.982
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C13-C14 \\sim C13A-C12A
 with sigma of 0.02
 C15-C10 \\sim C11A-C10
 with sigma of 0.02
 C15-C14 \\sim C11A-C12A
 with sigma of 0.02
 C11-C12 \\sim C15A-C14A
 with sigma of 0.02
 C10-C11 \\sim C10-C15A
 with sigma of 0.02
 C15-C13 \\sim C11A-C13A
 with sigma of 0.04
 C13-C12 \\sim C13A-C14A
 with sigma of 0.02
 C11-C13 \\sim C15A-C13A
 with sigma of 0.04
 C10-C14 \\sim C10-C12A
 with sigma of 0.04
 C10-C12 \\sim C10-C14A
 with sigma of 0.04
 C14-C12 \\sim C12A-C14A
 with sigma of 0.04
 C14-O3 \\sim C12A-O1A
 with sigma of 0.04
 C12-O3 \\sim C14A-O1A
 with sigma of 0.04
 C13-O3 \\sim C13A-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
4. Others
 Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C15A)=Sof(H15C)=Sof(C13A)=
 Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(C14A)=Sof(H14C)=Sof(O1A)=1-FVAR(1)
 Sof(C15)=Sof(H15B)=Sof(H15A)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C13)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=Sof(C12)=Sof(H12)=Sof(O3)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C10(H10A), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15B,H15A), C14(H14A,H14B), C11A(H11A,H11B), C12A(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C6(H6), C2(H2), C11(H11), C12(H12), C15A(H15C), C14A(H14C)
;
_olex2_submission_original_sample_id PO_04NO
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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
O2 O 0.8141(6) 0.3837(3) 0.1768(5) 0.0427(9) Uani 1 1 d . U . . .
O1 O 1.0504(6) 0.4755(3) 0.0659(5) 0.0425(9) Uani 1 1 d . U . . .
N1 N 0.8812(6) 0.4627(3) 0.1386(5) 0.0338(8) Uani 1 1 d . U . . .
C4 C 0.5232(8) 0.7035(3) 0.2804(6) 0.0276(7) Uani 1 1 d . U . . .
C7 C 0.4061(7) 0.7893(4) 0.3384(6) 0.0290(7) Uani 1 1 d . U . . .
C5 C 0.4498(7) 0.6121(3) 0.3149(6) 0.0287(8) Uani 1 1 d . U . . .
H5 H 0.319663 0.604224 0.374234 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7108(7) 0.7132(4) 0.1873(6) 0.0302(8) Uani 1 1 d . U . . .
H3 H 0.759060 0.775169 0.157182 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5620(7) 0.5326(4) 0.2649(6) 0.0296(8) Uani 1 1 d . U . . .
H6 H 0.509914 0.470273 0.287508 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4621(8) 0.8743(4) 0.2824(7) 0.0321(9) Uani 1 1 d . U . . .
C2 C 0.8262(7) 0.6353(3) 0.1386(6) 0.0301(8) Uani 1 1 d . U . . .
H2 H 0.954565 0.642809 0.076677 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7533(7) 0.5460(4) 0.1806(6) 0.0301(7) Uani 1 1 d . U . . .
C9 C 0.5148(11) 0.9578(4) 0.2285(9) 0.0409(12) Uani 1 1 d . U . . .
C15 C 0.348(2) 0.7714(12) 0.679(2) 0.0317(10) Uani 0.572(10) 1 d D U P A 1
H15B H 0.431851 0.711062 0.691035 0.038 Uiso 0.572(10) 1 calc R U P A 1
H15A H 0.451721 0.824890 0.704507 0.038 Uiso 0.572(10) 1 calc R U P A 1
C10 C 0.2328(7) 0.7806(3) 0.4748(6) 0.0304(7) Uani 1 1 d D U . . .
H10A H 0.139506 0.724450 0.434724 0.037 Uiso 0.428(10) 1 calc R U P A 2
H10 H 0.145127 0.721587 0.444431 0.037 Uiso 0.572(10) 1 calc R U P A 1
C11 C 0.084(4) 0.8629(14) 0.470(3) 0.0318(9) Uani 0.572(10) 1 d D U P A 1
H11 H 0.043618 0.891312 0.351657 0.038 Uiso 0.572(10) 1 calc R U P A 1
C13 C 0.024(2) 0.8596(10) 0.7931(17) 0.0332(9) Uani 0.572(10) 1 d D U P A 1
C14 C 0.1783(16) 0.7727(7) 0.8219(14) 0.0320(9) Uani 0.572(10) 1 d D U P A 1
H14A H 0.254530 0.774871 0.949180 0.038 Uiso 0.572(10) 1 calc R U P A 1
H14B H 0.091128 0.713300 0.810166 0.038 Uiso 0.572(10) 1 calc R U P A 1
C12 C -0.0003(15) 0.9010(7) 0.6162(12) 0.0330(9) Uani 0.572(10) 1 d D U P A 1
H12 H -0.079959 0.958907 0.599678 0.040 Uiso 0.572(10) 1 calc R U P A 1
O3 O -0.0722(17) 0.8900(9) 0.9226(14) 0.0370(16) Uani 0.572(10) 1 d D U P A 1
C11A C 0.083(5) 0.8708(19) 0.455(4) 0.0318(10) Uani 0.428(10) 1 d D U P A 2
H11A H 0.171130 0.929583 0.477054 0.038 Uiso 0.428(10) 1 calc R U P A 2
H11B H 0.004345 0.873989 0.328926 0.038 Uiso 0.428(10) 1 calc R U P A 2
C15A C 0.324(3) 0.7626(16) 0.662(3) 0.0317(10) Uani 0.428(10) 1 d D U P A 2
H15C H 0.456316 0.727615 0.680480 0.038 Uiso 0.428(10) 1 calc R U P A 2
C13A C 0.048(3) 0.8468(14) 0.805(2) 0.0331(9) Uani 0.428(10) 1 d D U P A 2
C12A C -0.0789(19) 0.8606(10) 0.6028(15) 0.0329(9) Uani 0.428(10) 1 d D U P A 2
H12A H -0.174824 0.804922 0.572365 0.040 Uiso 0.428(10) 1 calc R U P A 2
H12B H -0.171945 0.918217 0.601988 0.040 Uiso 0.428(10) 1 calc R U P A 2
C14A C 0.235(2) 0.7914(10) 0.8082(19) 0.0326(10) Uani 0.428(10) 1 d D U P A 2
H14C H 0.303460 0.773193 0.926618 0.039 Uiso 0.428(10) 1 calc R U P A 2
O1A O -0.024(2) 0.8792(13) 0.9466(19) 0.0369(17) Uani 0.428(10) 1 d D U P A 2
H9A H 0.419(8) 0.983(4) 0.129(7) 0.033(14) Uiso 1 1 d . . . . .
H9B H 0.631(9) 0.993(4) 0.311(8) 0.051(17) Uiso 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 0.0033 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'
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
O2 N1 C1 118.6(4) . . ?
O1 N1 O2 123.3(4) . . ?
O1 N1 C1 118.1(4) . . ?
C5 C4 C7 121.5(4) . . ?
C5 C4 C3 118.3(4) . . ?
C3 C4 C7 120.2(4) . . ?
C4 C7 C10 120.5(4) . . ?
C8 C7 C4 120.0(4) . . ?
C8 C7 C10 119.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C1 118.2(4) . . ?
C1 C6 H6 120.9 . . ?
C9 C8 C7 179.3(5) . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.9(4) . . ?
C1 C2 H2 120.6 . . ?
C6 C1 N1 118.7(4) . . ?
C2 C1 N1 119.4(4) . . ?
C2 C1 C6 121.9(4) . . ?
C8 C9 H9A 115(3) . . ?
C8 C9 H9B 117(3) . . ?
H9A C9 H9B 127(4) . . ?
H15B C15 H15A 108.1 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 C10 110.6(10) . . ?
C7 C10 C15 109.3(7) . . ?
C7 C10 H10A 107.1 . . ?
C7 C10 H10 108.7 . . ?
C7 C10 C11A 108.7(9) . . ?
C15 C10 H10 108.7 . . ?
C11 C10 C7 113.2(8) . . ?
C11 C10 C15 108.1(9) . . ?
C11 C10 H10 108.7 . . ?
C11A C10 H10A 107.1 . . ?
C15A C10 C7 112.9(9) . . ?
C15A C10 H10A 107.1 . . ?
C15A C10 C11A 113.6(12) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 C10 125.6(13) . . ?
C12 C11 H11 117.2 . . ?
C12 C13 C14 117.3(9) . . ?
O3 C13 C14 120.3(10) . . ?
O3 C13 C12 122.4(10) . . ?
C15 C14 C13 111.6(10) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C11 C12 C13 123.0(11) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C10 C11A H11A 110.5 . . ?
C10 C11A H11B 110.5 . . ?
H11A C11A H11B 108.7 . . ?
C12A C11A C10 106.2(13) . . ?
C12A C11A H11A 110.5 . . ?
C12A C11A H11B 110.5 . . ?
C10 C15A H15C 118.2 . . ?
C14A C15A C10 123.6(17) . . ?
C14A C15A H15C 118.2 . . ?
C14A C13A C12A 114.2(11) . . ?
O1A C13A C12A 121.9(13) . . ?
O1A C13A C14A 123.8(14) . . ?
C11A C12A C13A 110.8(14) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C13A C12A H12A 109.5 . . ?
C13A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
C15A C14A C13A 125.3(15) . . ?
C15A C14A H14C 117.4 . . ?
C13A C14A H14C 117.4 . . ?
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
O2 N1 1.224(5) . ?
O1 N1 1.223(5) . ?
N1 C1 1.456(6) . ?
C4 C7 1.483(6) . ?
C4 C5 1.390(6) . ?
C4 C3 1.397(6) . ?
C7 C8 1.315(7) . ?
C7 C10 1.524(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.367(6) . ?
C6 H6 0.9500 . ?
C6 C1 1.389(6) . ?
C8 C9 1.284(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(6) . ?
C9 H9A 0.95(5) . ?
C9 H9B 1.01(6) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 C10 1.577(15) . ?
C15 C14 1.536(18) . ?
C10 H10A 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.473(18) . ?
C10 C11A 1.56(2) . ?
C10 C15A 1.434(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.33(2) . ?
C13 C14 1.547(15) . ?
C13 C12 1.395(14) . ?
C13 O3 1.228(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C12 H12 0.9500 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.53(2) . ?
C15A H15C 0.9500 . ?
C15A C14A 1.30(2) . ?
C13A C12A 1.599(19) . ?
C13A C14A 1.387(17) . ?
C13A O1A 1.234(14) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C14A H14C 0.9500 . ?
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
O2 N1 C1 C6 0.9(6) . . . . ?
O2 N1 C1 C2 -180.0(4) . . . . ?
O1 N1 C1 C6 -179.3(4) . . . . ?
O1 N1 C1 C2 -0.2(6) . . . . ?
C4 C7 C10 C15 78.9(8) . . . . ?
C4 C7 C10 C11 -160.6(12) . . . . ?
C4 C7 C10 C11A -159.9(15) . . . . ?
C4 C7 C10 C15A 73.2(11) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C4 C3 C2 C1 0.8(7) . . . . ?
C7 C4 C5 C6 -178.4(4) . . . . ?
C7 C4 C3 C2 177.5(4) . . . . ?
C7 C10 C11 C12 -143.4(18) . . . . ?
C7 C10 C11A C12A -176.9(15) . . . . ?
C7 C10 C15A C14A 149.3(17) . . . . ?
C5 C4 C7 C8 -171.0(5) . . . . ?
C5 C4 C7 C10 13.8(6) . . . . ?
C5 C4 C3 C2 -3.0(7) . . . . ?
C5 C6 C1 N1 175.9(4) . . . . ?
C5 C6 C1 C2 -3.2(6) . . . . ?
C3 C4 C7 C8 8.5(7) . . . . ?
C3 C4 C7 C10 -166.8(4) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
C3 C2 C1 N1 -176.7(4) . . . . ?
C3 C2 C1 C6 2.4(7) . . . . ?
C8 C7 C10 C15 -96.4(8) . . . . ?
C8 C7 C10 C11 24.1(13) . . . . ?
C8 C7 C10 C11A 24.9(15) . . . . ?
C8 C7 C10 C15A -102.1(10) . . . . ?
C15 C10 C11 C12 -22(2) . . . . ?
C10 C15 C14 C13 -52.1(15) . . . . ?
C10 C11 C12 C13 -8(3) . . . . ?
C10 C11A C12A C13A 55(2) . . . . ?
C10 C15A C14A C13A -3(3) . . . . ?
C14 C15 C10 C7 174.3(9) . . . . ?
C14 C15 C10 C11 50.6(14) . . . . ?
C14 C13 C12 C11 8(2) . . . . ?
C12 C13 C14 C15 23.3(17) . . . . ?
O3 C13 C14 C15 -156.5(14) . . . . ?
O3 C13 C12 C11 -172.6(19) . . . . ?
C11A C10 C15A C14A 25(2) . . . . ?
C15A C10 C11A C12A -50(2) . . . . ?
C12A C13A C14A C15A 9(3) . . . . ?
C14A C13A C12A C11A -37(2) . . . . ?
O1A C13A C12A C11A 146(2) . . . . ?
O1A C13A C14A C15A -174(2) . . . . ?
