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#$Date: 2022-08-12 01:30:33 +0300 (Fri, 12 Aug 2022) $
#$Revision: 277208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245293.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_7245293
loop_
_publ_author_name
'Antonova, Alexandra S.'
'Nikitina, Eugeniya V.'
'Valchuk, karine S.'
'Grigoriev , Mikhail'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Zubkov, Fedor Ivanovich'
_publ_section_title
;
 Crystal engineering of molecules with through-space α-effect hydrogen
 bonds: 3a,6:7,9a-diepoxybenzo[de]isoquinolines possessing a free amino
 group
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00903J
_journal_year                    2022
_chemical_formula_sum            'C16 H18 Cl N O6'
_chemical_formula_weight         355.76
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.482(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8932(10)
_cell_length_b                   26.076(3)
_cell_length_c                   8.2119(10)
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.784
_cell_measurement_theta_min      4.148
_cell_volume                     1612.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14665
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.984
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0691
_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)+(0.0960P)²+0.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2981
_reflns_number_total             4364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00903j2.cif
_cod_data_source_block           FZ1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245293
_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_min   0.895
_shelx_estimated_absorpt_t_max   0.948
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 1.01591(9) 0.57468(3) 0.76764(10) 0.0520(3) Uani 1 1 d . . . . .
O1 O 0.4628(3) 0.27972(7) 0.6434(3) 0.0518(6) Uani 1 1 d . . . . .
O2 O 0.2284(3) 0.31607(7) 0.6774(3) 0.0531(6) Uani 1 1 d . . . . .
O3 O 0.8788(3) 0.34804(8) 0.8108(3) 0.0541(6) Uani 1 1 d . . . . .
O4 O 0.6787(3) 0.33298(7) 0.9435(3) 0.0437(5) Uani 1 1 d . . . . .
O10 O 0.4170(2) 0.45872(6) 0.6772(2) 0.0349(4) Uani 1 1 d . . . . .
O11 O 0.5099(2) 0.42469(6) 0.4145(2) 0.0356(4) Uani 1 1 d . . . . .
N2 N 0.7470(3) 0.49318(8) 0.6693(3) 0.0363(5) Uani 1 1 d . . . . .
H2A H 0.655(4) 0.5102(11) 0.589(4) 0.044 Uiso 1 1 d . U . . .
H2B H 0.834(4) 0.5189(11) 0.703(4) 0.044 Uiso 1 1 d . U . . .
C1 C 0.7096(4) 0.47998(10) 0.8368(3) 0.0392(6) Uani 1 1 d . . . . .
H1A H 0.817088 0.467504 0.919566 0.047 Uiso 1 1 calc R U . . .
H1B H 0.670253 0.510362 0.883273 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8007(3) 0.44940(9) 0.5782(4) 0.0386(6) Uani 1 1 d . . . . .
H3A H 0.817182 0.461836 0.472639 0.046 Uiso 1 1 calc R U . . .
H3B H 0.913566 0.435950 0.648381 0.046 Uiso 1 1 calc R U . . .
C3A C 0.6684(3) 0.40761(9) 0.5387(3) 0.0330(5) Uani 1 1 d . . . . .
C4 C 0.6979(4) 0.35870(9) 0.4467(4) 0.0407(6) Uani 1 1 d . . . . .
H4A H 0.806759 0.345395 0.445427 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5451(4) 0.33967(10) 0.3724(4) 0.0424(6) Uani 1 1 d . . . . .
H5A H 0.518799 0.309371 0.310083 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4192(4) 0.37710(9) 0.4084(3) 0.0366(5) Uani 1 1 d . . . . .
H6A H 0.299584 0.376255 0.326844 0.044 Uiso 1 1 calc R U . . .
C6A C 0.4250(3) 0.37151(9) 0.6115(3) 0.0327(5) Uani 1 1 d . . . . .
C7 C 0.3176(3) 0.41312(9) 0.6752(3) 0.0368(5) Uani 1 1 d . . . . .
H7A H 0.192576 0.415597 0.606923 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3474(4) 0.40589(10) 0.8732(4) 0.0418(6) Uani 1 1 d . . . . .
H8A H 0.266157 0.392188 0.923097 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5047(4) 0.42239(9) 0.9532(4) 0.0401(6) Uani 1 1 d . . . . .
H9A H 0.562789 0.423328 1.069844 0.048 Uiso 1 1 calc R U . . .
C9A C 0.5706(3) 0.44019(9) 0.8028(3) 0.0338(5) Uani 1 1 d . . . . .
C9B C 0.6095(3) 0.39123(8) 0.7029(3) 0.0314(5) Uani 1 1 d . . . . .
C12 C 0.3802(3) 0.31732(9) 0.6469(3) 0.0371(5) Uani 1 1 d . . . . .
C13 C 0.1760(5) 0.26728(12) 0.7262(6) 0.0651(10) Uani 1 1 d . . . . .
H13A H 0.062551 0.270428 0.745845 0.098 Uiso 1 1 calc R U . . .
H13B H 0.167765 0.242885 0.636618 0.098 Uiso 1 1 calc R U . . .
H13C H 0.262643 0.255816 0.828913 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7383(3) 0.35504(9) 0.8231(3) 0.0362(5) Uani 1 1 d . . . . .
C15 C 0.7900(5) 0.29661(11) 1.0591(4) 0.0538(8) Uani 1 1 d . . . . .
H15A H 0.729667 0.284312 1.137008 0.081 Uiso 1 1 calc R U . . .
H15B H 0.815401 0.268312 0.995377 0.081 Uiso 1 1 calc R U . . .
H15C H 0.898995 0.312929 1.121973 0.081 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
C12 O2 C13 116.0(2) . . ?
C14 O4 C15 119.2(2) . . ?
C9A O10 C7 94.10(17) . . ?
C6 O11 C3A 94.40(17) . . ?
C3 N2 C1 116.0(2) . . ?
C3 N2 H2A 106.6(19) . . ?
C1 N2 H2A 115.2(19) . . ?
C3 N2 H2B 113.4(18) . . ?
C1 N2 H2B 102.8(19) . . ?
H2A N2 H2B 102(3) . . ?
C9A C1 N2 108.8(2) . . ?
C9A C1 H1A 109.9 . . ?
N2 C1 H1A 109.9 . . ?
C9A C1 H1B 109.9 . . ?
N2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3A C3 N2 112.71(19) . . ?
C3A C3 H3A 109.1 . . ?
N2 C3 H3A 109.1 . . ?
C3A C3 H3B 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O11 C3A C3 109.69(19) . . ?
O11 C3A C4 97.9(2) . . ?
C3 C3A C4 121.3(2) . . ?
O11 C3A C9B 105.62(17) . . ?
C3 C3A C9B 112.0(2) . . ?
C4 C3A C9B 108.42(18) . . ?
C5 C4 C3A 107.3(2) . . ?
C5 C4 H4A 126.3 . . ?
C3A C4 H4A 126.3 . . ?
C4 C5 C6 104.0(2) . . ?
C4 C5 H5A 128.0 . . ?
C6 C5 H5A 128.0 . . ?
O11 C6 C5 102.7(2) . . ?
O11 C6 C6A 100.29(18) . . ?
C5 C6 C6A 108.9(2) . . ?
O11 C6 H6A 114.5 . . ?
C5 C6 H6A 114.5 . . ?
C6A C6 H6A 114.5 . . ?
C12 C6A C9B 118.0(2) . . ?
C12 C6A C7 113.93(19) . . ?
C9B C6A C7 97.83(18) . . ?
C12 C6A C6 109.78(19) . . ?
C9B C6A C6 101.53(18) . . ?
C7 C6A C6 114.93(19) . . ?
O10 C7 C6A 103.42(18) . . ?
O10 C7 C8 100.2(2) . . ?
C6A C7 C8 109.5(2) . . ?
O10 C7 H7A 114.1 . . ?
C6A C7 H7A 114.1 . . ?
C8 C7 H7A 114.1 . . ?
C9 C8 C7 107.8(2) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
C8 C9 C9A 101.3(2) . . ?
C8 C9 H9A 129.3 . . ?
C9A C9 H9A 129.3 . . ?
O10 C9A C1 108.8(2) . . ?
O10 C9A C9 105.27(19) . . ?
C1 C9A C9 118.0(2) . . ?
O10 C9A C9B 98.81(18) . . ?
C1 C9A C9B 114.4(2) . . ?
C9 C9A C9B 109.44(19) . . ?
C6A C9B C14 117.9(2) . . ?
C6A C9B C9A 102.77(17) . . ?
C14 C9B C9A 111.0(2) . . ?
C6A C9B C3A 98.73(19) . . ?
C14 C9B C3A 113.88(18) . . ?
C9A C9B C3A 111.52(17) . . ?
O1 C12 O2 122.1(2) . . ?
O1 C12 C6A 127.7(2) . . ?
O2 C12 C6A 110.2(2) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 123.5(2) . . ?
O3 C14 C9B 121.0(2) . . ?
O4 C14 C9B 115.5(2) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
O1 C12 1.182(3) . ?
O2 C12 1.297(3) . ?
O2 C13 1.431(4) . ?
O3 C14 1.158(3) . ?
O4 C14 1.345(3) . ?
O4 C15 1.439(3) . ?
O10 C9A 1.420(3) . ?
O10 C7 1.422(3) . ?
O11 C6 1.426(3) . ?
O11 C3A 1.427(3) . ?
N2 C3 1.494(3) . ?
N2 C1 1.530(3) . ?
N2 H2A 0.93(3) . ?
N2 H2B 0.94(3) . ?
C1 C9A 1.475(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C3A 1.476(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3A C4 1.535(3) . ?
C3A C9B 1.611(3) . ?
C4 C5 1.277(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.485(4) . ?
C5 H5A 0.9300 . ?
C6 C6A 1.662(3) . ?
C6 H6A 0.9800 . ?
C6A C12 1.506(3) . ?
C6A C9B 1.514(3) . ?
C6A C7 1.560(3) . ?
C7 C8 1.583(4) . ?
C7 H7A 0.9800 . ?
C8 C9 1.291(4) . ?
C8 H8A 0.9300 . ?
C9 C9A 1.548(4) . ?
C9 H9A 0.9300 . ?
C9A C9B 1.597(3) . ?
C9B C14 1.515(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O10 0.93(3) 2.24(3) 3.022(3) 141(2) 3_666 yes
N2 H2A O11 0.93(3) 2.14(3) 2.887(3) 137(3) 3_666 yes
N2 H2B Cl1 0.94(3) 2.00(3) 2.940(2) 178(3) . yes
C1 H1A Cl1 0.97 2.74 3.612(3) 149.8 3_767 yes
C3 H3A Cl1 0.97 2.85 3.609(3) 136.2 3_766 yes
C6 H6A Cl1 0.98 2.70 3.533(3) 143.4 3_666 yes
C13 H13A O3 0.96 2.64 3.377(4) 134.2 1_455 yes
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
C3 N2 C1 C9A -56.7(3) . . . . ?
C1 N2 C3 C3A 56.9(3) . . . . ?
C6 O11 C3A C3 179.79(19) . . . . ?
C6 O11 C3A C4 52.39(19) . . . . ?
C6 O11 C3A C9B -59.33(19) . . . . ?
N2 C3 C3A O11 67.6(3) . . . . ?
N2 C3 C3A C4 -179.4(2) . . . . ?
N2 C3 C3A C9B -49.3(3) . . . . ?
O11 C3A C4 C5 -36.5(3) . . . . ?
C3 C3A C4 C5 -155.3(3) . . . . ?
C9B C3A C4 C5 73.0(3) . . . . ?
C3A C4 C5 C6 2.8(3) . . . . ?
C3A O11 C6 C5 -53.7(2) . . . . ?
C3A O11 C6 C6A 58.55(19) . . . . ?
C4 C5 C6 O11 32.3(3) . . . . ?
C4 C5 C6 C6A -73.4(3) . . . . ?
O11 C6 C6A C12 -164.87(19) . . . . ?
C5 C6 C6A C12 -57.5(3) . . . . ?
O11 C6 C6A C9B -39.2(2) . . . . ?
C5 C6 C6A C9B 68.2(2) . . . . ?
O11 C6 C6A C7 65.1(2) . . . . ?
C5 C6 C6A C7 172.5(2) . . . . ?
C9A O10 C7 C6A -63.0(2) . . . . ?
C9A O10 C7 C8 50.04(19) . . . . ?
C12 C6A C7 O10 162.7(2) . . . . ?
C9B C6A C7 O10 37.3(2) . . . . ?
C6 C6A C7 O10 -69.4(2) . . . . ?
C12 C6A C7 C8 56.6(3) . . . . ?
C9B C6A C7 C8 -68.8(2) . . . . ?
C6 C6A C7 C8 -175.43(19) . . . . ?
O10 C7 C8 C9 -33.5(2) . . . . ?
C6A C7 C8 C9 74.8(3) . . . . ?
C7 C8 C9 C9A 0.4(2) . . . . ?
C7 O10 C9A C1 179.5(2) . . . . ?
C7 O10 C9A C9 -53.2(2) . . . . ?
C7 O10 C9A C9B 59.86(18) . . . . ?
N2 C1 C9A O10 -57.6(2) . . . . ?
N2 C1 C9A C9 -177.3(2) . . . . ?
N2 C1 C9A C9B 51.8(3) . . . . ?
C8 C9 C9A O10 33.6(2) . . . . ?
C8 C9 C9A C1 155.1(2) . . . . ?
C8 C9 C9A C9B -71.8(2) . . . . ?
C12 C6A C9B C14 0.5(3) . . . . ?
C7 C6A C9B C14 123.0(2) . . . . ?
C6 C6A C9B C14 -119.5(2) . . . . ?
C12 C6A C9B C9A -121.9(2) . . . . ?
C7 C6A C9B C9A 0.6(2) . . . . ?
C6 C6A C9B C9A 118.10(18) . . . . ?
C12 C6A C9B C3A 123.6(2) . . . . ?
C7 C6A C9B C3A -113.97(18) . . . . ?
C6 C6A C9B C3A 3.56(19) . . . . ?
O10 C9A C9B C6A -37.7(2) . . . . ?
C1 C9A C9B C6A -153.1(2) . . . . ?
C9 C9A C9B C6A 72.0(2) . . . . ?
O10 C9A C9B C14 -164.68(18) . . . . ?
C1 C9A C9B C14 80.0(3) . . . . ?
C9 C9A C9B C14 -55.0(3) . . . . ?
O10 C9A C9B C3A 67.2(2) . . . . ?
C1 C9A C9B C3A -48.2(3) . . . . ?
C9 C9A C9B C3A 176.9(2) . . . . ?
O11 C3A C9B C6A 33.3(2) . . . . ?
C3 C3A C9B C6A 152.69(19) . . . . ?
C4 C3A C9B C6A -70.8(2) . . . . ?
O11 C3A C9B C14 159.23(19) . . . . ?
C3 C3A C9B C14 -81.4(2) . . . . ?
C4 C3A C9B C14 55.1(3) . . . . ?
O11 C3A C9B C9A -74.2(2) . . . . ?
C3 C3A C9B C9A 45.2(3) . . . . ?
C4 C3A C9B C9A -178.3(2) . . . . ?
C13 O2 C12 O1 6.9(5) . . . . ?
C13 O2 C12 C6A -175.3(3) . . . . ?
C9B C6A C12 O1 -50.1(4) . . . . ?
C7 C6A C12 O1 -164.0(3) . . . . ?
C6 C6A C12 O1 65.5(4) . . . . ?
C9B C6A C12 O2 132.3(2) . . . . ?
C7 C6A C12 O2 18.5(3) . . . . ?
C6 C6A C12 O2 -112.1(2) . . . . ?
C15 O4 C14 O3 -3.3(4) . . . . ?
C15 O4 C14 C9B 177.7(2) . . . . ?
C6A C9B C14 O3 128.0(3) . . . . ?
C9A C9B C14 O3 -113.8(3) . . . . ?
C3A C9B C14 O3 13.0(4) . . . . ?
C6A C9B C14 O4 -53.0(3) . . . . ?
C9A C9B C14 O4 65.1(3) . . . . ?
C3A C9B C14 O4 -168.0(2) . . . . ?
