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#$Date: 2022-09-09 01:28:47 +0300 (Fri, 09 Sep 2022) $
#$Revision: 277735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245465.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_7245465
loop_
_publ_author_name
'Tominaga, Masahide'
'Hyodo, Tadashi'
'Mizuno, Kosuke'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Water adsorption in porous organic crystals of adamantane-bearing
 macrocycles
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01030E
_journal_year                    2022
_chemical_formula_sum            'C52 H44 Cl4 N4 O7.64'
_chemical_formula_weight         988.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.531(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4154(14)
_cell_length_b                   7.0285(6)
_cell_length_c                   23.505(2)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2612.9(4)
_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 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.958
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33966
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.627
_diffrn_reflns_theta_min         3.813
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.501
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0512
_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)+(0.1003P)²+1.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4404
_reflns_number_total             5433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01030e2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245465
_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   0.770
_shelx_estimated_absorpt_t_max   0.825
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.20365(13) 0.1689(3) 0.24762(9) 0.0239(5) Uani 1 1 d . . . . .
H1 H 0.147133 0.154424 0.224075 0.029 Uiso 1 1 calc R U . . .
C2 C 0.21978(13) 0.1935(3) 0.30789(9) 0.0221(4) Uani 1 1 d . . . . .
C3 C 0.15858(13) 0.2557(3) 0.38715(9) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.12933(13) 0.1416(3) 0.42562(9) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.12911(13) 0.2071(3) 0.48158(9) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.108397 0.127403 0.507238 0.026 Uiso 1 1 calc R U . . .
C6 C 0.15891(13) 0.3876(3) 0.50007(9) 0.0198(4) Uani 1 1 d . . . . .
C7 C 0.18921(13) 0.4996(3) 0.46052(9) 0.0229(4) Uani 1 1 d . . . . .
H7 H 0.210937 0.622799 0.472500 0.027 Uiso 1 1 calc R U . . .
C8 C 0.18829(13) 0.4354(4) 0.40456(9) 0.0248(5) Uani 1 1 d . . . . .
H8 H 0.208045 0.515031 0.378416 0.030 Uiso 1 1 calc R U . . .
C9 C 0.15763(12) 0.4697(3) 0.56003(8) 0.0187(4) Uani 1 1 d . . . . .
C10 C 0.12251(13) 0.3294(3) 0.59804(9) 0.0217(4) Uani 1 1 d . . . . .
H10A H 0.064382 0.291409 0.576459 0.026 Uiso 1 1 calc R U . . .
H10B H 0.158081 0.213567 0.605501 0.026 Uiso 1 1 calc R U . . .
C11 C 0.12148(13) 0.4212(3) 0.65713(9) 0.0244(5) Uani 1 1 d . . . . .
H11 H 0.098918 0.327577 0.681104 0.029 Uiso 1 1 calc R U . . .
C12 C 0.06529(14) 0.5969(4) 0.64635(10) 0.0278(5) Uani 1 1 d . . . . .
H12A H 0.064193 0.654903 0.684514 0.033 Uiso 1 1 calc R U . . .
H12B H 0.006775 0.561044 0.624962 0.033 Uiso 1 1 calc R U . . .
C13 C 0.10026(13) 0.7390(3) 0.60983(9) 0.0240(5) Uani 1 1 d . . . . .
H13 H 0.063883 0.855360 0.602650 0.029 Uiso 1 1 calc R U . . .
C14 C 0.10134(13) 0.6496(3) 0.55039(9) 0.0216(4) Uani 1 1 d . . . . .
H14A H 0.123180 0.743273 0.526676 0.026 Uiso 1 1 calc R U . . .
H14B H 0.042993 0.615262 0.528188 0.026 Uiso 1 1 calc R U . . .
C15 C 0.21212(13) 0.4768(3) 0.69097(9) 0.0232(5) Uani 1 1 d . . . . .
H15A H 0.247942 0.361413 0.699139 0.028 Uiso 1 1 calc R U . . .
H15B H 0.211731 0.535044 0.729252 0.028 Uiso 1 1 calc R U . . .
C16 C 0.36110(13) 0.2169(4) 0.31731(9) 0.0272(5) Uani 1 1 d . . . . .
H16 H 0.417496 0.233999 0.340786 0.033 Uiso 1 1 calc R U . . .
C17 C 0.34551(13) 0.1917(4) 0.25747(10) 0.0251(5) Uani 1 1 d . . . . .
C18 C 0.48951(13) 0.2364(4) 0.25920(9) 0.0271(5) Uani 1 1 d . . . . .
C19 C 0.54324(15) 0.1039(4) 0.29364(11) 0.0292(5) Uani 1 1 d . . . . .
C20 C 0.62675(13) 0.1494(4) 0.32046(10) 0.0264(5) Uani 1 1 d . . . . .
H20 H 0.662634 0.056582 0.343936 0.032 Uiso 1 1 calc R U . . .
C21 C 0.65905(13) 0.3277(3) 0.31371(9) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.60358(13) 0.4601(4) 0.27933(9) 0.0255(5) Uani 1 1 d . . . . .
H22 H 0.623664 0.584087 0.274288 0.031 Uiso 1 1 calc R U . . .
C23 C 0.51953(14) 0.4145(4) 0.25230(10) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.483029 0.506850 0.229085 0.034 Uiso 1 1 calc R U . . .
C24 C 0.75053(12) 0.3810(3) 0.34527(9) 0.0192(4) Uani 1 1 d . . . . .
C25 C 0.75154(12) 0.4746(3) 0.40519(8) 0.0185(4) Uani 1 1 d . . . . .
H25A H 0.715422 0.589661 0.398036 0.022 Uiso 1 1 calc R U . . .
H25B H 0.727834 0.384703 0.428974 0.022 Uiso 1 1 calc R U . . .
C26 C 0.80869(13) 0.2053(3) 0.35749(9) 0.0227(4) Uani 1 1 d . . . . .
H26A H 0.786934 0.112869 0.381631 0.027 Uiso 1 1 calc R U . . .
H26B H 0.808346 0.143097 0.319633 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09102(4) -0.08364(8) 0.40324(2) 0.02927(17) Uani 1 1 d . . . . .
Cl2 Cl 0.50584(4) -0.12008(10) 0.30311(4) 0.0470(2) Uani 1 1 d . . . . .
N1 N 0.29697(12) 0.2175(3) 0.34295(8) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.26804(12) 0.1655(3) 0.22224(8) 0.0296(4) Uani 1 1 d . . . . .
O1 O 0.15059(9) 0.1884(3) 0.32999(6) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.40722(10) 0.1888(3) 0.22794(7) 0.0343(4) Uani 1 1 d . . . . .
O3 O 0.3610(7) 0.7880(15) 0.4212(4) 0.177(6) Uani 0.613(15) 1 d . U P A 1
O4 O 0.3444(8) 0.988(2) 0.5157(6) 0.216(8) Uani 0.60(2) 1 d . U P B 2
O5 O 0.5517(13) 0.300(4) 0.4629(10) 0.216(13) Uani 0.360(19) 1 d . U P C 3
O6 O 0.5001(15) 0.539(3) 0.4197(10) 0.105(10) Uani 0.163(12) 1 d . U P D 4
O7 O 0.4801(19) 1.054(5) 0.4707(13) 0.066(12) Uani 0.083(10) 1 d . U P E -5
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'
Cl Cl 0.3639 0.7018 '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'
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
N2 C1 C2 119.97(19) . . ?
N2 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N1 C2 O1 121.29(19) . . ?
N1 C2 C1 122.90(19) . . ?
O1 C2 C1 115.80(18) . . ?
C8 C3 C4 119.59(19) . . ?
C8 C3 O1 122.1(2) . . ?
C4 C3 O1 118.1(2) . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 Cl1 119.42(17) . . ?
C5 C4 Cl1 119.70(17) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 117.54(19) . . ?
C5 C6 C9 122.92(19) . . ?
C7 C6 C9 119.51(19) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C3 C8 C7 119.6(2) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C6 C9 C10 113.10(18) . . ?
C6 C9 C14 109.20(16) . . ?
C10 C9 C14 107.82(16) . . ?
C6 C9 C25 109.49(16) . 3_666 ?
C10 C9 C25 108.20(16) . 3_666 ?
C14 C9 C25 108.93(17) . 3_666 ?
C11 C10 C9 110.59(18) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.09(18) . . ?
C12 C11 C15 109.85(19) . . ?
C10 C11 C15 109.34(17) . . ?
C12 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C15 C11 H11 109.2 . . ?
C11 C12 C13 108.80(17) . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C14 109.96(19) . . ?
C12 C13 C26 110.34(18) . 3_666 ?
C14 C13 C26 108.20(17) . 3_666 ?
C12 C13 H13 109.4 . . ?
C14 C13 H13 109.4 . . ?
C26 C13 H13 109.4 3_666 . ?
C13 C14 C9 110.68(17) . . ?
C13 C14 H14A 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C11 C15 C24 110.57(16) . 3_666 ?
C11 C15 H15A 109.5 . . ?
C24 C15 H15A 109.5 3_666 . ?
C11 C15 H15B 109.5 . . ?
C24 C15 H15B 109.5 3_666 . ?
H15A C15 H15B 108.1 . . ?
N1 C16 C17 120.4(2) . . ?
N1 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N2 C17 C16 122.7(2) . . ?
N2 C17 O2 113.24(18) . . ?
C16 C17 O2 124.05(19) . . ?
C23 C18 C19 119.4(2) . . ?
C23 C18 O2 119.0(2) . . ?
C19 C18 O2 121.5(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 Cl2 119.7(2) . . ?
C18 C19 Cl2 119.73(18) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.3(2) . . ?
C20 C21 C24 121.38(19) . . ?
C22 C21 C24 121.3(2) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C18 C23 C22 120.0(2) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C24 C26 111.85(18) . . ?
C21 C24 C15 111.95(16) . 3_666 ?
C26 C24 C15 107.71(17) . 3_666 ?
C21 C24 C25 108.30(16) . . ?
C26 C24 C25 108.39(16) . . ?
C15 C24 C25 108.53(18) 3_666 . ?
C9 C25 C24 111.21(16) 3_666 . ?
C9 C25 H25A 109.4 3_666 . ?
C24 C25 H25A 109.4 . . ?
C9 C25 H25B 109.4 3_666 . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C13 C26 C24 111.10(18) 3_666 . ?
C13 C26 H26A 109.4 3_666 . ?
C24 C26 H26A 109.4 . . ?
C13 C26 H26B 109.4 3_666 . ?
C24 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C2 N1 C16 116.97(19) . . ?
C17 N2 C1 117.02(19) . . ?
C2 O1 C3 118.82(16) . . ?
C17 O2 C18 118.16(16) . . ?
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 N2 1.346(3) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 N1 1.324(3) . ?
C2 O1 1.370(2) . ?
C3 C8 1.376(3) . ?
C3 C4 1.387(3) . ?
C3 O1 1.397(2) . ?
C4 C5 1.394(3) . ?
C4 Cl1 1.733(2) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(3) . ?
C6 C9 1.528(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.542(3) . ?
C9 C14 1.546(3) . ?
C9 C25 1.546(3) 3_666 ?
C10 C11 1.536(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.521(3) . ?
C11 C15 1.538(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.536(3) . ?
C13 C26 1.537(3) 3_666 ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C24 1.543(3) 3_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N1 1.346(3) . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 N2 1.332(3) . ?
C17 O2 1.373(2) . ?
C18 C23 1.371(4) . ?
C18 C19 1.385(4) . ?
C18 O2 1.394(3) . ?
C19 C20 1.384(3) . ?
C19 Cl2 1.726(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(3) . ?
C21 C24 1.533(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.540(3) . ?
C24 C25 1.551(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
N2 C1 C2 N1 1.1(4) . . . . ?
N2 C1 C2 O1 -177.8(2) . . . . ?
C8 C3 C4 C5 0.4(3) . . . . ?
O1 C3 C4 C5 -174.70(18) . . . . ?
C8 C3 C4 Cl1 179.37(16) . . . . ?
O1 C3 C4 Cl1 4.3(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
Cl1 C4 C5 C6 -179.49(16) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C9 177.94(19) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C9 C6 C7 C8 -177.07(19) . . . . ?
C4 C3 C8 C7 0.5(3) . . . . ?
O1 C3 C8 C7 175.41(19) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C5 C6 C9 C10 1.7(3) . . . . ?
C7 C6 C9 C10 179.88(18) . . . . ?
C5 C6 C9 C14 -118.3(2) . . . . ?
C7 C6 C9 C14 59.8(2) . . . . ?
C5 C6 C9 C25 122.5(2) . . . 3_666 ?
C7 C6 C9 C25 -59.4(2) . . . 3_666 ?
C6 C9 C10 C11 -179.05(16) . . . . ?
C14 C9 C10 C11 -58.2(2) . . . . ?
C25 C9 C10 C11 59.5(2) 3_666 . . . ?
C9 C10 C11 C12 60.6(2) . . . . ?
C9 C10 C11 C15 -60.2(2) . . . . ?
C10 C11 C12 C13 -60.2(2) . . . . ?
C15 C11 C12 C13 60.2(2) . . . . ?
C11 C12 C13 C14 60.0(2) . . . . ?
C11 C12 C13 C26 -59.3(2) . . . 3_666 ?
C12 C13 C14 C9 -60.1(2) . . . . ?
C26 C13 C14 C9 60.5(2) 3_666 . . . ?
C6 C9 C14 C13 -178.63(17) . . . . ?
C10 C9 C14 C13 58.1(2) . . . . ?
C25 C9 C14 C13 -59.1(2) 3_666 . . . ?
C12 C11 C15 C24 -61.2(2) . . . 3_666 ?
C10 C11 C15 C24 59.7(2) . . . 3_666 ?
N1 C16 C17 N2 -0.6(4) . . . . ?
N1 C16 C17 O2 -179.8(2) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
O2 C18 C19 C20 174.7(2) . . . . ?
C23 C18 C19 Cl2 179.46(17) . . . . ?
O2 C18 C19 Cl2 -5.2(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
Cl2 C19 C20 C21 179.85(17) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 177.6(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C24 C21 C22 C23 -177.65(19) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
O2 C18 C23 C22 -174.86(19) . . . . ?
C21 C22 C23 C18 0.1(3) . . . . ?
C20 C21 C24 C26 27.4(3) . . . . ?
C22 C21 C24 C26 -155.81(19) . . . . ?
C20 C21 C24 C15 148.4(2) . . . 3_666 ?
C22 C21 C24 C15 -34.8(3) . . . 3_666 ?
C20 C21 C24 C25 -92.0(2) . . . . ?
C22 C21 C24 C25 84.8(2) . . . . ?
C21 C24 C25 C9 179.33(17) . . . 3_666 ?
C26 C24 C25 C9 57.8(2) . . . 3_666 ?
C15 C24 C25 C9 -58.9(2) 3_666 . . 3_666 ?
C21 C24 C26 C13 -178.92(16) . . . 3_666 ?
C15 C24 C26 C13 57.6(2) 3_666 . . 3_666 ?
C25 C24 C26 C13 -59.6(2) . . . 3_666 ?
O1 C2 N1 C16 178.8(2) . . . . ?
C1 C2 N1 C16 -0.1(4) . . . . ?
C17 C16 N1 C2 -0.2(4) . . . . ?
C16 C17 N2 C1 1.5(4) . . . . ?
O2 C17 N2 C1 -179.1(2) . . . . ?
C2 C1 N2 C17 -1.8(4) . . . . ?
N1 C2 O1 C3 15.9(3) . . . . ?
C1 C2 O1 C3 -165.1(2) . . . . ?
C8 C3 O1 C2 54.5(3) . . . . ?
C4 C3 O1 C2 -130.5(2) . . . . ?
N2 C17 O2 C18 172.8(2) . . . . ?
C16 C17 O2 C18 -7.9(4) . . . . ?
C23 C18 O2 C17 -101.6(3) . . . . ?
C19 C18 O2 C17 83.0(3) . . . . ?
