#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:10:05 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246280.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_7246280
loop_
_publ_author_name
'Tominaga, Masahide'
'Nanbara, Sakito'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Orientation of carbonyl groups in inclusion crystals formed from ketones
 with aromatic diimide-based macrocycles
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1295
_journal_page_last               1300
_journal_paper_doi               10.1039/D2CE01641A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C51.3 H50.4 Cl2 N4 O12.2'
_chemical_formula_weight         989.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.162(4)
_cell_length_b                   13.623(2)
_cell_length_c                   14.286(2)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.48
_cell_measurement_theta_min      3.51
_cell_volume                     4897.0(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32220
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.547
_diffrn_reflns_theta_min         4.817
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2071
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.099
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      2.499
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.1359
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4382
_refine_ls_wR_factor_ref         0.4501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2290
_reflns_number_total             2392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01641a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_original_cell_volume        4896.9(12)
_cod_original_formula_sum        'C51.30 H50.40 Cl2 N4 O12.20'
_cod_database_code               7246280
_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   0.778
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
C1 C 0.71347(10) 0.6768(2) 0.3385(2) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.70170(13) 0.7865(2) 0.3375(2) 0.0434(10) Uani 1 1 d . . . . .
H2A H 0.716861 0.817328 0.394335 0.052 Uiso 1 1 calc R U . . .
H2B H 0.662772 0.796993 0.338385 0.052 Uiso 1 1 calc R U . . .
C3 C 0.72552(18) 0.8352(3) 0.250000 0.0510(14) Uani 1 2 d S T P . .
H3 H 0.717195 0.907010 0.250000 0.061 Uiso 1 2 calc R U P . .
C4 C 0.78634(19) 0.8198(4) 0.250000 0.0611(16) Uani 1 2 d S T P . .
H4A H 0.802118 0.850852 0.193839 0.073 Uiso 0.5 1 calc R U P . .
H4B H 0.802118 0.850852 0.306161 0.073 Uiso 0.5 1 calc R U P . .
C5 C 0.79827(16) 0.7106(4) 0.250000 0.0572(15) Uani 1 2 d S T P . .
H5 H 0.837646 0.700624 0.250001 0.069 Uiso 1 2 calc R U P . .
C6 C 0.77447(10) 0.6620(3) 0.3373(2) 0.0445(10) Uani 1 1 d . . . . .
H6A H 0.790306 0.691291 0.394204 0.053 Uiso 1 1 calc R U . . .
H6B H 0.782777 0.590947 0.337027 0.053 Uiso 1 1 calc R U . . .
C7 C 0.69026(12) 0.6298(3) 0.250000 0.0294(10) Uani 1 2 d S T P . .
H7A H 0.698204 0.558609 0.250001 0.035 Uiso 1 2 calc R U P . .
H7B H 0.651154 0.637839 0.249998 0.035 Uiso 1 2 calc R U P . .
C8 C 0.69205(10) 0.6259(2) 0.4262(2) 0.0365(9) Uani 1 1 d . . . . .
H8A H 0.704785 0.557120 0.426945 0.044 Uiso 1 1 calc R U . . .
H8B H 0.706556 0.659157 0.482212 0.044 Uiso 1 1 calc R U . . .
C9 C 0.60314(10) 0.6969(3) 0.4777(2) 0.0384(9) Uani 1 1 d . . . . .
C10 C 0.54651(10) 0.6674(2) 0.4627(2) 0.0357(9) Uani 1 1 d . . . . .
C11 C 0.54601(9) 0.58043(18) 0.4130(2) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.60267(9) 0.5493(2) 0.39729(18) 0.0312(8) Uani 1 1 d . . . . .
C13 C 0.500000 0.7155(3) 0.4892(3) 0.0409(11) Uani 1 2 d S T P . .
H13 H 0.500001 0.775931 0.522385 0.049 Uiso 1 2 calc R U P . .
C14 C 0.500000 0.5318(2) 0.3854(3) 0.0273(9) Uani 1 2 d S T P . .
H14 H 0.500000 0.471905 0.351412 0.033 Uiso 1 2 calc R U P . .
N1 N 0.63387(9) 0.62606(16) 0.43163(16) 0.0335(8) Uani 1 1 d . . . . .
O1 O 0.62017(9) 0.7670(2) 0.5186(2) 0.0529(9) Uani 1 1 d . . . . .
O2 O 0.61879(6) 0.47309(13) 0.36572(16) 0.0351(8) Uani 1 1 d . . . . .
C15 C 0.3502(4) 0.000000 0.500000 0.086(3) Uani 0.707(15) 2 d S T P . .
C16 C 0.3882(3) 0.0049(7) 0.4207(10) 0.110(4) Uani 0.707(15) 1 d . . P . .
H16A H 0.387893 0.067462 0.385452 0.132 Uiso 0.707(15) 1 calc R U P . .
H16B H 0.387893 -0.052852 0.378675 0.132 Uiso 0.707(15) 1 calc R U P . .
O3 O 0.4283(3) 0.000000 0.500000 0.171(7) Uani 0.707(15) 2 d S T P . .
O4 O 0.3056(3) 0.000000 0.500000 0.084(3) Uani 0.707(15) 2 d S T P . .
C17 C 0.500000 0.1932(10) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
C18 C 0.4567(5) 0.2740(7) 0.250000 0.085(3) Uani 0.686(19) 2 d S T P . .
H18A H 0.434592 0.276069 0.192676 0.102 Uiso 0.343(10) 1 calc R U P . .
H18B H 0.434592 0.276069 0.307324 0.102 Uiso 0.343(10) 1 calc R U P . .
O5 O 0.500000 0.3402(6) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
O6 O 0.500000 0.1175(6) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
C19 C 0.504(3) 0.887(3) 0.320(3) 0.126(7) Uani 0.139(2) 1 d D U P A -1
H19A H 0.511475 0.898213 0.386944 0.151 Uiso 0.139(2) 1 calc R U P A -1
H19B H 0.507651 0.950594 0.286576 0.151 Uiso 0.139(2) 1 calc R U P A -1
Cl1 Cl 0.4488(7) 0.8491(10) 0.3082(13) 0.136(6) Uani 0.139(2) 1 d D U P A -1
Cl2 Cl 0.5557(11) 0.7890(12) 0.2671(17) 0.190(13) Uani 0.139(2) 1 d D . P A -1
C20 C 0.512(2) 0.909(4) 0.210(5) 0.133(7) Uani 0.111(2) 1 d D U P B -2
H20A H 0.545609 0.943177 0.196380 0.159 Uiso 0.111(2) 1 calc R U P B -2
H20B H 0.490811 0.950754 0.252924 0.159 Uiso 0.111(2) 1 calc R U P B -2
Cl3 Cl 0.5228(5) 0.8137(12) 0.255(3) 0.123(6) Uani 0.111(2) 1 d D U P B -2
Cl4 Cl 0.4716(7) 0.8927(17) 0.0910(19) 0.147(7) Uani 0.111(2) 1 d D U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 C8 112.6(2) . . ?
C2 C1 C7 109.2(2) . . ?
C8 C1 C7 110.6(2) . . ?
C2 C1 C6 108.7(2) . . ?
C8 C1 C6 107.4(2) . . ?
C7 C1 C6 108.3(2) . . ?
C1 C2 C3 110.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C2 108.9(3) 10_556 . ?
C2 C3 C4 109.1(3) 10_556 . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 H3 109.9 10_556 . ?
C2 C3 H3 109.9 . . ?
C4 C3 H3 109.9 . . ?
C5 C4 C3 109.2(4) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 110.2(3) . 10_556 ?
C4 C5 C6 110.2(3) . . ?
C6 C5 C6 108.8(3) 10_556 . ?
C4 C5 H5 109.2 . . ?
C6 C5 H5 109.2 10_556 . ?
C6 C5 H5 109.2 . . ?
C5 C6 C1 109.9(3) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1 C7 C1 111.1(3) 10_556 . ?
C1 C7 H7A 109.4 10_556 . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 10_556 . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C1 113.2(2) . . ?
N1 C8 H8A 108.9 . . ?
C1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 N1 125.5(2) . . ?
O1 C9 C10 128.6(3) . . ?
N1 C9 C10 105.9(2) . . ?
C11 C10 C13 122.4(2) . . ?
C11 C10 C9 108.2(2) . . ?
C13 C10 C9 129.4(3) . . ?
C10 C11 C14 124.2(2) . . ?
C10 C11 C12 108.1(2) . . ?
C14 C11 C12 127.8(2) . . ?
O2 C12 N1 126.1(2) . . ?
O2 C12 C11 128.3(2) . . ?
N1 C12 C11 105.6(2) . . ?
C10 C13 C10 114.2(4) . 12_655 ?
C10 C13 H13 122.9 . . ?
C10 C13 H13 122.9 12_655 . ?
C11 C14 C11 112.7(3) 12_655 . ?
C11 C14 H14 123.6 12_655 . ?
C11 C14 H14 123.6 . . ?
C12 N1 C9 111.8(2) . . ?
C12 N1 C8 122.8(2) . . ?
C9 N1 C8 125.3(2) . . ?
O4 C15 C16 130.1(6) . 4_556 ?
O4 C15 C16 130.1(6) . . ?
C16 C15 C16 99.8(11) 4_556 . ?
C15 C16 O3 81.8(8) . . ?
C15 C16 H16A 115.0 . . ?
O3 C16 H16A 115.0 . . ?
C15 C16 H16B 115.0 . . ?
O3 C16 H16B 115.0 . . ?
H16A C16 H16B 112.0 . . ?
C16 O3 C16 96.7(9) . 4_556 ?
O6 C17 C18 135.3(5) . . ?
O6 C17 C18 135.3(5) . 3_655 ?
C18 C17 C18 89.5(11) . 3_655 ?
O5 C18 C17 84.8(8) . . ?
O5 C18 H18A 114.5 . . ?
C17 C18 H18A 114.5 . . ?
O5 C18 H18B 114.5 . . ?
C17 C18 H18B 114.5 . . ?
H18A C18 H18B 111.6 . . ?
C18 O5 C18 100.9(11) . 3_655 ?
Cl1 C19 Cl2 109.3(15) . . ?
Cl1 C19 H19A 109.8 . . ?
Cl2 C19 H19A 109.8 . . ?
Cl1 C19 H19B 109.8 . . ?
Cl2 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
Cl3 C20 Cl4 112(3) . . ?
Cl3 C20 H20A 109.3 . . ?
Cl4 C20 H20A 109.3 . . ?
Cl3 C20 H20B 109.3 . . ?
Cl4 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
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
C1 C2 1.524(4) . ?
C1 C8 1.530(4) . ?
C1 C7 1.533(3) . ?
C1 C6 1.548(3) . ?
C2 C3 1.537(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.545(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.518(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(4) 10_556 ?
C5 C6 1.533(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.466(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O1 1.198(4) . ?
C9 N1 1.401(4) . ?
C9 C10 1.496(3) . ?
C10 C11 1.382(4) . ?
C10 C13 1.393(3) . ?
C11 C14 1.391(3) . ?
C11 C12 1.504(3) . ?
C12 O2 1.202(3) . ?
C12 N1 1.397(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O4 1.122(13) . ?
C15 C16 1.483(13) 4_556 ?
C15 C16 1.484(13) . ?
C16 O3 1.519(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O6 1.032(16) . ?
C17 C18 1.549(15) . ?
C17 C18 1.549(15) 3_655 ?
C18 O5 1.414(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 Cl1 1.49(7) . ?
C19 Cl2 2.01(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Cl3 1.48(7) . ?
C20 Cl4 1.98(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
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
C8 C1 C2 C3 178.1(2) . . . . ?
C7 C1 C2 C3 -58.7(3) . . . . ?
C6 C1 C2 C3 59.2(3) . . . . ?
C1 C2 C3 C2 59.0(5) . . . 10_556 ?
C1 C2 C3 C4 -60.0(4) . . . . ?
C2 C3 C4 C5 -59.4(2) 10_556 . . . ?
C2 C3 C4 C5 59.4(2) . . . . ?
C3 C4 C5 C6 60.1(2) . . . 10_556 ?
C3 C4 C5 C6 -60.1(2) . . . . ?
C4 C5 C6 C1 60.0(3) . . . . ?
C6 C5 C6 C1 -61.0(5) 10_556 . . . ?
C2 C1 C6 C5 -58.6(4) . . . . ?
C8 C1 C6 C5 179.3(3) . . . . ?
C7 C1 C6 C5 59.9(3) . . . . ?
C2 C1 C7 C1 58.4(3) . . . 10_556 ?
C8 C1 C7 C1 -177.23(18) . . . 10_556 ?
C6 C1 C7 C1 -59.8(4) . . . 10_556 ?
C2 C1 C8 N1 65.9(3) . . . . ?
C7 C1 C8 N1 -56.5(3) . . . . ?
C6 C1 C8 N1 -174.5(2) . . . . ?
O1 C9 C10 C11 -178.9(4) . . . . ?
N1 C9 C10 C11 2.3(4) . . . . ?
O1 C9 C10 C13 2.8(7) . . . . ?
N1 C9 C10 C13 -175.9(4) . . . . ?
C13 C10 C11 C14 -0.8(5) . . . . ?
C9 C10 C11 C14 -179.2(3) . . . . ?
C13 C10 C11 C12 -179.6(3) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C11 C12 O2 171.5(3) . . . . ?
C14 C11 C12 O2 -7.3(5) . . . . ?
C10 C11 C12 N1 -5.6(3) . . . . ?
C14 C11 C12 N1 175.6(3) . . . . ?
C11 C10 C13 C10 1.2(6) . . . 12_655 ?
C9 C10 C13 C10 179.2(2) . . . 12_655 ?
C10 C11 C14 C11 0.2(5) . . . 12_655 ?
C12 C11 C14 C11 178.83(15) . . . 12_655 ?
O2 C12 N1 C9 -169.9(3) . . . . ?
C11 C12 N1 C9 7.3(3) . . . . ?
O2 C12 N1 C8 5.2(4) . . . . ?
C11 C12 N1 C8 -177.7(2) . . . . ?
O1 C9 N1 C12 175.0(3) . . . . ?
C10 C9 N1 C12 -6.1(3) . . . . ?
O1 C9 N1 C8 0.1(5) . . . . ?
C10 C9 N1 C8 179.0(3) . . . . ?
C1 C8 N1 C12 92.7(3) . . . . ?
C1 C8 N1 C9 -92.9(3) . . . . ?
O4 C15 C16 O3 180.000(1) . . . . ?
C16 C15 C16 O3 -0.001(1) 4_556 . . . ?
C15 C16 O3 C16 0.001(1) . . . 4_556 ?
O6 C17 C18 O5 180.0 . . . . ?
C18 C17 C18 O5 0.0 3_655 . . . ?
C17 C18 O5 C18 0.0 . . . 3_655 ?
