#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:00:27 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241770.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_7241770
loop_
_publ_author_name
'Tominaga, Masahide'
'Hyodo, Tadashi'
'Hikami, Yuya'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Solvent-dependent alignments and halogen-related interactions in
 inclusion crystals of adamantane-based macrocycle with pyridazine
 moieties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              436
_journal_page_last               442
_journal_paper_doi               10.1039/D0CE01576H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H54 Cl4 N4 O4'
_chemical_formula_weight         1036.87
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.390(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.5240(14)
_cell_length_b                   13.9309(12)
_cell_length_c                   11.3445(9)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2492.1(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 0.994
_diffrn_measured_fraction_theta_max 0.970
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28692
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.038
_diffrn_reflns_theta_min         4.234
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.8199
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0643
_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)+(0.0878P)²+3.0850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4926
_reflns_number_total             5228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01576h2.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 7241768--7241773.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241770
_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   0.746
_shelx_estimated_absorpt_t_max   0.782
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
C1 C 0.93141(16) 0.58395(17) 0.8604(2) 0.0326(5) Uani 1 1 d . . . . .
H1A H 0.957387 0.632913 0.923597 0.039 Uiso 1 1 calc R U . . .
H1AB H 0.911692 0.530167 0.901797 0.039 Uiso 1 1 calc R U . . .
C2 C 0.99758(16) 0.54732(18) 0.8017(2) 0.0339(5) Uani 1 1 d . . . . .
H2 H 1.045944 0.518260 0.867266 0.041 Uiso 1 1 calc R U . . .
C3 C 1.03055(17) 0.6300(2) 0.7406(2) 0.0392(6) Uani 1 1 d . . . . .
H3A H 1.057898 0.678860 0.803293 0.047 Uiso 1 1 calc R U . . .
H3AB H 1.073257 0.605982 0.702491 0.047 Uiso 1 1 calc R U . . .
C4 C 0.95622(16) 0.67475(18) 0.6420(2) 0.0348(5) Uani 1 1 d . . . . .
H4 H 0.977320 0.729522 0.602385 0.042 Uiso 1 1 calc R U . . .
C5 C 0.91651(15) 0.59893(17) 0.5437(2) 0.0297(5) Uani 1 1 d . . . . .
H5A H 0.959571 0.575815 0.505628 0.036 Uiso 1 1 calc R U . . .
H5AB H 0.869427 0.628125 0.477936 0.036 Uiso 1 1 calc R U . . .
C6 C 0.88262(14) 0.51346(15) 0.60163(19) 0.0254(4) Uani 1 1 d . . . . .
C7 C 0.95715(15) 0.47031(17) 0.7048(2) 0.0299(5) Uani 1 1 d . . . . .
H7A H 0.936362 0.416533 0.744943 0.036 Uiso 1 1 calc R U . . .
H7AB H 1.000307 0.444745 0.668532 0.036 Uiso 1 1 calc R U . . .
C8 C 0.84040(14) 0.44031(16) 0.50184(19) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.7801(2) 0.4693(2) 0.3945(3) 0.0531(8) Uani 1 1 d . . . . .
H9 H 0.765519 0.535419 0.383841 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7403(2) 0.4054(2) 0.3024(3) 0.0587(9) Uani 1 1 d . . . . .
H10 H 0.699322 0.428243 0.229933 0.070 Uiso 1 1 calc R U . . .
C11 C 0.75910(14) 0.30933(17) 0.3141(2) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.81662(17) 0.27952(18) 0.4201(2) 0.0365(6) Uani 1 1 d . . . . .
C13 C 0.85712(17) 0.34365(17) 0.5133(2) 0.0367(6) Uani 1 1 d . . . . .
H13 H 0.897117 0.320040 0.586197 0.044 Uiso 1 1 calc R U . . .
C14 C 0.63926(15) 0.24856(17) 0.1621(2) 0.0292(5) Uani 1 1 d . . . . .
C15 C 0.61073(16) 0.22892(17) 0.0347(2) 0.0310(5) Uani 1 1 d . . . . .
H15 H 0.648997 0.214705 -0.010957 0.037 Uiso 1 1 calc R U . . .
C16 C 0.52584(16) 0.23139(18) -0.0194(2) 0.0315(5) Uani 1 1 d . . . . .
H16 H 0.501280 0.219701 -0.105214 0.038 Uiso 1 1 calc R U . . .
C17 C 0.47604(15) 0.25219(17) 0.05829(19) 0.0290(5) Uani 1 1 d . . . . .
C18 C 0.33729(15) 0.28286(19) 0.0716(2) 0.0335(5) Uani 1 1 d . . . . .
C19 C 0.3005(2) 0.3713(2) 0.0488(2) 0.0449(7) Uani 1 1 d . . . . .
C20 C 0.2395(2) 0.39978(19) 0.1027(3) 0.0444(7) Uani 1 1 d . . . . .
H20 H 0.215091 0.461901 0.085510 0.053 Uiso 1 1 calc R U . . .
C21 C 0.21315(15) 0.33898(16) 0.1818(2) 0.0285(5) Uani 1 1 d . . . . .
C22 C 0.25387(15) 0.25076(17) 0.2076(2) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.239369 0.208343 0.263659 0.036 Uiso 1 1 calc R U . . .
C23 C 0.31530(15) 0.22305(19) 0.1533(2) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.342232 0.162373 0.172769 0.040 Uiso 1 1 calc R U . . .
C24 C 0.14511(15) 0.37164(15) 0.23870(19) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.18373(14) 0.44853(15) 0.33862(19) 0.0249(4) Uani 1 1 d . . . . .
H25A H 0.231969 0.420224 0.403334 0.030 Uiso 1 1 calc R U . . .
H25B H 0.205651 0.502645 0.300510 0.030 Uiso 1 1 calc R U . . .
C26 C 0.11149(17) 0.28846(16) 0.3014(2) 0.0327(5) Uani 1 1 d . . . . .
H26A H 0.086789 0.238015 0.239689 0.039 Uiso 1 1 calc R U . . .
H26B H 0.158993 0.259724 0.366947 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4266(2) 0.0079(2) -0.0974(3) 0.0568(8) Uani 1 1 d . . . . .
H27 H 0.375563 0.013588 -0.163609 0.068 Uiso 1 1 calc R U . . .
C28 C 0.4244(2) 0.0154(2) 0.0228(3) 0.0568(8) Uani 1 1 d . . . . .
H28 H 0.371424 0.026075 0.037535 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4969(2) 0.0080(2) 0.1228(3) 0.0565(8) Uani 1 1 d . . . . .
C30 C 0.4943(3) 0.0171(3) 0.2537(4) 0.0654(10) Uani 1 1 d . . . . .
H30A H 0.507216 0.083409 0.281819 0.098 Uiso 1 1 calc R U . . .
H30B H 0.536327 -0.026172 0.306938 0.098 Uiso 1 1 calc R U . . .
H30C H 0.437608 -0.000046 0.257518 0.098 Uiso 1 1 calc R U . . .
N1 N 0.59065(13) 0.26872(15) 0.23048(16) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.50520(13) 0.27078(15) 0.17633(16) 0.0298(4) Uani 1 1 d . . . . .
O1 O 0.72551(11) 0.24464(13) 0.21898(15) 0.0368(4) Uani 1 1 d . . . . .
O2 O 0.39027(12) 0.25310(15) 0.00336(15) 0.0401(4) Uani 1 1 d . . . . .
Cl2 Cl 0.33073(9) 0.44779(6) -0.05007(10) 0.0840(4) Uani 1 1 d . . . . .
Cl1 Cl 0.84984(10) 0.15989(7) 0.42900(14) 0.0466(5) Uani 0.733(6) 1 d . . P A 1
Cl3 Cl 0.7999(6) 0.1591(2) 0.4670(5) 0.089(4) Uani 0.267(6) 1 d . . P A 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 C24 110.69(18) . 3_666 ?
C2 C1 H1A 109.5 . . ?
C24 C1 H1A 109.5 3_666 . ?
C2 C1 H1AB 109.5 . . ?
C24 C1 H1AB 109.5 3_666 . ?
H1A C1 H1AB 108.1 . . ?
C3 C2 C1 110.2(2) . . ?
C3 C2 C7 109.8(2) . . ?
C1 C2 C7 109.3(2) . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C7 C2 H2 109.2 . . ?
C4 C3 C2 108.8(2) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3AB 109.9 . . ?
C2 C3 H3AB 109.9 . . ?
H3A C3 H3AB 108.3 . . ?
C3 C4 C5 109.1(2) . . ?
C3 C4 C26 111.0(2) . 3_666 ?
C5 C4 C26 109.1(2) . 3_666 ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C26 C4 H4 109.2 3_666 . ?
C4 C5 C6 110.61(18) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C6 C5 H5AB 109.5 . . ?
H5A C5 H5AB 108.1 . . ?
C8 C6 C5 110.02(18) . . ?
C8 C6 C25 109.09(18) . 3_666 ?
C5 C6 C25 108.53(17) . 3_666 ?
C8 C6 C7 112.70(18) . . ?
C5 C6 C7 108.31(18) . . ?
C25 C6 C7 108.10(17) 3_666 . ?
C2 C7 C6 110.35(19) . . ?
C2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C2 C7 H7AB 109.6 . . ?
C6 C7 H7AB 109.6 . . ?
H7A C7 H7AB 108.1 . . ?
C13 C8 C9 116.2(2) . . ?
C13 C8 C6 123.3(2) . . ?
C9 C8 C6 120.4(2) . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 O1 120.1(2) . . ?
C10 C11 O1 122.1(2) . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 Cl1 117.87(19) . . ?
C13 C12 Cl1 119.77(19) . . ?
C11 C12 Cl3 114.6(2) . . ?
C13 C12 Cl3 117.0(2) . . ?
C8 C13 C12 121.3(2) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N1 C14 O1 117.71(19) . . ?
N1 C14 C15 125.2(2) . . ?
O1 C14 C15 117.1(2) . . ?
C16 C15 C14 116.4(2) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 116.3(2) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 H16 121.8 . . ?
N2 C17 O2 118.7(2) . . ?
N2 C17 C16 125.3(2) . . ?
O2 C17 C16 115.97(19) . . ?
C19 C18 C23 118.9(2) . . ?
C19 C18 O2 118.8(2) . . ?
C23 C18 O2 122.1(2) . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 Cl2 118.8(2) . . ?
C20 C19 Cl2 120.0(2) . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 116.6(2) . . ?
C22 C21 C24 123.2(2) . . ?
C20 C21 C24 120.2(2) . . ?
C21 C22 C23 121.6(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 120.4(2) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C21 C24 C26 112.53(18) . . ?
C21 C24 C1 110.97(18) . 3_666 ?
C26 C24 C1 107.8(2) . 3_666 ?
C21 C24 C25 108.74(18) . . ?
C26 C24 C25 107.87(17) . . ?
C1 C24 C25 108.84(17) 3_666 . ?
C6 C25 C24 111.50(18) 3_666 . ?
C6 C25 H25A 109.3 3_666 . ?
C24 C25 H25A 109.3 . . ?
C6 C25 H25B 109.3 3_666 . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C4 C26 C24 110.42(19) 3_666 . ?
C4 C26 H26A 109.6 3_666 . ?
C24 C26 H26A 109.6 . . ?
C4 C26 H26B 109.6 3_666 . ?
C24 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C29 120.6(4) . 3_655 ?
C28 C27 H27 119.7 . . ?
C29 C27 H27 119.7 3_655 . ?
C27 C28 C29 122.1(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C27 117.2(3) . 3_655 ?
C28 C29 C30 122.0(3) . . ?
C27 C29 C30 120.8(4) 3_655 . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 N1 N2 118.47(18) . . ?
C17 N2 N1 118.26(19) . . ?
C14 O1 C11 117.08(18) . . ?
C17 O2 C18 119.16(17) . . ?
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 1.527(4) . ?
C1 C24 1.548(3) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.527(4) . ?
C2 C7 1.539(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.525(4) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.534(3) . ?
C4 C26 1.534(3) 3_666 ?
C4 H4 1.0000 . ?
C5 C6 1.544(3) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 C8 1.528(3) . ?
C6 C25 1.545(3) 3_666 ?
C6 C7 1.545(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C13 1.373(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(3) . ?
C11 O1 1.388(3) . ?
C12 C13 1.393(3) . ?
C12 Cl1 1.748(3) . ?
C12 Cl3 1.807(5) . ?
C13 H13 0.9500 . ?
C14 N1 1.303(3) . ?
C14 O1 1.379(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.353(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(3) . ?
C16 H16 0.9500 . ?
C17 N2 1.306(3) . ?
C17 O2 1.367(3) . ?
C18 C19 1.364(4) . ?
C18 C23 1.373(4) . ?
C18 O2 1.394(3) . ?
C19 C20 1.385(4) . ?
C19 Cl2 1.725(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C24 1.524(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.547(3) . ?
C24 C25 1.552(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.380(5) . ?
C27 C29 1.396(5) 3_655 ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.503(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 N2 1.361(3) . ?
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
C24 C1 C2 C3 60.8(2) 3_666 . . . ?
C24 C1 C2 C7 -59.9(2) 3_666 . . . ?
C1 C2 C3 C4 -59.4(3) . . . . ?
C7 C2 C3 C4 61.0(3) . . . . ?
C2 C3 C4 C5 -61.4(3) . . . . ?
C2 C3 C4 C26 58.9(3) . . . 3_666 ?
C3 C4 C5 C6 61.1(3) . . . . ?
C26 C4 C5 C6 -60.3(2) 3_666 . . . ?
C4 C5 C6 C8 177.94(18) . . . . ?
C4 C5 C6 C25 58.7(2) . . . 3_666 ?
C4 C5 C6 C7 -58.5(2) . . . . ?
C3 C2 C7 C6 -59.8(3) . . . . ?
C1 C2 C7 C6 61.1(3) . . . . ?
C8 C6 C7 C2 179.48(19) . . . . ?
C5 C6 C7 C2 57.5(2) . . . . ?
C25 C6 C7 C2 -59.9(2) 3_666 . . . ?
C5 C6 C8 C13 131.5(2) . . . . ?
C25 C6 C8 C13 -109.6(3) 3_666 . . . ?
C7 C6 C8 C13 10.5(3) . . . . ?
C5 C6 C8 C9 -50.5(3) . . . . ?
C25 C6 C8 C9 68.5(3) 3_666 . . . ?
C7 C6 C8 C9 -171.4(3) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C6 C8 C9 C10 -179.8(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C9 C10 C11 O1 -174.5(3) . . . . ?
C10 C11 C12 C13 -1.5(4) . . . . ?
O1 C11 C12 C13 174.4(2) . . . . ?
C10 C11 C12 Cl1 -173.0(3) . . . . ?
O1 C11 C12 Cl1 3.0(4) . . . . ?
C10 C11 C12 Cl3 149.1(5) . . . . ?
O1 C11 C12 Cl3 -34.9(5) . . . . ?
C9 C8 C13 C12 1.4(4) . . . . ?
C6 C8 C13 C12 179.6(2) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
Cl1 C12 C13 C8 171.4(2) . . . . ?
Cl3 C12 C13 C8 -149.9(5) . . . . ?
N1 C14 C15 C16 -0.1(4) . . . . ?
O1 C14 C15 C16 178.9(2) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 N2 1.3(4) . . . . ?
C15 C16 C17 O2 -179.0(2) . . . . ?
C23 C18 C19 C20 -2.5(4) . . . . ?
O2 C18 C19 C20 172.0(3) . . . . ?
C23 C18 C19 Cl2 178.0(2) . . . . ?
O2 C18 C19 Cl2 -7.5(3) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
Cl2 C19 C20 C21 179.2(2) . . . . ?
C19 C20 C21 C22 2.8(4) . . . . ?
C19 C20 C21 C24 -179.3(3) . . . . ?
C20 C21 C22 C23 -2.5(3) . . . . ?
C24 C21 C22 C23 179.6(2) . . . . ?
C19 C18 C23 C22 2.7(4) . . . . ?
O2 C18 C23 C22 -171.6(2) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C22 C21 C24 C26 -13.8(3) . . . . ?
C20 C21 C24 C26 168.3(2) . . . . ?
C22 C21 C24 C1 -134.7(2) . . . 3_666 ?
C20 C21 C24 C1 47.5(3) . . . 3_666 ?
C22 C21 C24 C25 105.6(2) . . . . ?
C20 C21 C24 C25 -72.2(3) . . . . ?
C21 C24 C25 C6 178.77(17) . . . 3_666 ?
C26 C24 C25 C6 -58.9(2) . . . 3_666 ?
C1 C24 C25 C6 57.8(2) 3_666 . . 3_666 ?
C21 C24 C26 C4 179.57(19) . . . 3_666 ?
C1 C24 C26 C4 -57.7(2) 3_666 . . 3_666 ?
C25 C24 C26 C4 59.6(2) . . . 3_666 ?
C29 C27 C28 C29 0.2(6) 3_655 . . . ?
C27 C28 C29 C27 -0.2(5) . . . 3_655 ?
C27 C28 C29 C30 179.5(3) . . . . ?
O1 C14 N1 N2 -178.6(2) . . . . ?
C15 C14 N1 N2 0.4(4) . . . . ?
O2 C17 N2 N1 179.3(2) . . . . ?
C16 C17 N2 N1 -1.1(4) . . . . ?
C14 N1 N2 C17 0.1(3) . . . . ?
N1 C14 O1 C11 -35.7(3) . . . . ?
C15 C14 O1 C11 145.2(2) . . . . ?
C12 C11 O1 C14 135.7(2) . . . . ?
C10 C11 O1 C14 -48.5(4) . . . . ?
N2 C17 O2 C18 6.2(3) . . . . ?
C16 C17 O2 C18 -173.4(2) . . . . ?
C19 C18 O2 C17 105.4(3) . . . . ?
C23 C18 O2 C17 -80.3(3) . . . . ?
