#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:10:05 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246278.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_7246278
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            'C54 H48 Cl4 N4 O8'
_chemical_formula_weight         1022.76
_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   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                 108.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5518(11)
_cell_length_b                   18.9095(14)
_cell_length_c                   16.7038(12)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.41
_cell_measurement_theta_min      3.64
_cell_volume                     4658.6(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.976
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68492
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.663
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+2.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9465
_reflns_number_total             9886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01641a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246278
_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   0.765
_shelx_estimated_absorpt_t_max   0.805
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 0.20828(8) 0.43403(6) 0.02504(7) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.25475(8) 0.36140(6) 0.03137(7) 0.0168(2) Uani 1 1 d . . . . .
H2A H 0.310137 0.360763 0.081198 0.020 Uiso 1 1 calc R U . . .
H2B H 0.273049 0.353456 -0.019530 0.020 Uiso 1 1 calc R U . . .
C3 C 0.19048(8) 0.30146(6) 0.03935(8) 0.0181(2) Uani 1 1 d . . . . .
C4 C 0.16233(8) 0.31497(7) 0.11846(8) 0.0201(2) Uani 1 1 d . . . . .
H4A H 0.121062 0.276913 0.124416 0.024 Uiso 1 1 calc R U . . .
H4B H 0.216714 0.314431 0.169247 0.024 Uiso 1 1 calc R U . . .
C5 C 0.11450(9) 0.38665(7) 0.11157(9) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.096328 0.394706 0.163160 0.026 Uiso 1 1 calc R U . . .
C6 C 0.17915(8) 0.44547(6) 0.10400(8) 0.0186(2) Uani 1 1 d . . . . .
H6A H 0.233375 0.445718 0.154942 0.022 Uiso 1 1 calc R U . . .
H6B H 0.148643 0.491873 0.100215 0.022 Uiso 1 1 calc R U . . .
C7 C 0.10512(9) 0.30335(7) -0.03895(8) 0.0242(3) Uani 1 1 d . . . . .
H7A H 0.122346 0.295017 -0.090361 0.029 Uiso 1 1 calc R U . . .
H7B H 0.063005 0.265288 -0.034853 0.029 Uiso 1 1 calc R U . . .
C8 C 0.05770(9) 0.37521(7) -0.04551(9) 0.0260(3) Uani 1 1 d . . . . .
H8 H 0.002405 0.375711 -0.096476 0.031 Uiso 1 1 calc R U . . .
C9 C 0.12315(9) 0.43358(7) -0.05353(8) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.092536 0.480090 -0.059415 0.027 Uiso 1 1 calc R U . . .
H9B H 0.140931 0.425320 -0.104655 0.027 Uiso 1 1 calc R U . . .
C10 C 0.03024(9) 0.38758(8) 0.03357(10) 0.0280(3) Uani 1 1 d . . . . .
H10A H -0.000830 0.433774 0.029389 0.034 Uiso 1 1 calc R U . . .
H10B H -0.012350 0.350137 0.038369 0.034 Uiso 1 1 calc R U . . .
C11 C 0.26994(8) 0.49389(6) 0.01342(8) 0.0187(2) Uani 1 1 d . . . . .
H11A H 0.284196 0.485568 -0.039519 0.022 Uiso 1 1 calc R U . . .
H11B H 0.236437 0.539144 0.007196 0.022 Uiso 1 1 calc R U . . .
C12 C 0.35582(8) 0.54330(6) 0.15280(8) 0.0177(2) Uani 1 1 d . . . . .
C13 C 0.43824(8) 0.54069(6) 0.22780(8) 0.0173(2) Uani 1 1 d . . . . .
C14 C 0.43719(9) 0.56977(6) 0.30323(8) 0.0197(2) Uani 1 1 d . . . . .
H14 H 0.382998 0.590198 0.307475 0.024 Uiso 1 1 calc R U . . .
C15 C 0.51594(9) 0.56930(6) 0.37380(8) 0.0206(2) Uani 1 1 d . . . . .
H15 H 0.514095 0.587818 0.426094 0.025 Uiso 1 1 calc R U . . .
C16 C 0.59604(9) 0.54210(6) 0.36764(8) 0.0186(2) Uani 1 1 d . . . . .
C17 C 0.67949(9) 0.54330(7) 0.44185(8) 0.0213(2) Uani 1 1 d . . . . .
C18 C 0.76446(9) 0.48868(7) 0.35512(8) 0.0207(2) Uani 1 1 d . . . . .
C19 C 0.67978(8) 0.48550(6) 0.28241(8) 0.0184(2) Uani 1 1 d . . . . .
C20 C 0.68052(9) 0.45587(7) 0.20718(8) 0.0207(2) Uani 1 1 d . . . . .
H20 H 0.735800 0.439027 0.201413 0.025 Uiso 1 1 calc R U . . .
C21 C 0.59972(9) 0.45050(7) 0.13894(8) 0.0194(2) Uani 1 1 d . . . . .
H21 H 0.600393 0.428605 0.087949 0.023 Uiso 1 1 calc R U . . .
C22 C 0.51953(8) 0.47682(6) 0.14562(8) 0.0173(2) Uani 1 1 d . . . . .
C23 C 0.43392(8) 0.46898(6) 0.07470(8) 0.0176(2) Uani 1 1 d . . . . .
C24 C 0.51830(8) 0.50965(6) 0.22125(8) 0.0166(2) Uani 1 1 d . . . . .
C25 C 0.59825(8) 0.51220(6) 0.29088(8) 0.0172(2) Uani 1 1 d . . . . .
C26 C 0.84007(9) 0.50911(7) 0.50668(8) 0.0229(3) Uani 1 1 d . . . . .
H26A H 0.840129 0.550174 0.543467 0.028 Uiso 1 1 calc R U . . .
H26B H 0.893487 0.513687 0.486947 0.028 Uiso 1 1 calc R U . . .
C27 C 0.85016(8) 0.44111(7) 0.55947(8) 0.0203(2) Uani 1 1 d . . . . .
C28 C 0.83067(8) 0.37434(6) 0.50401(8) 0.0185(2) Uani 1 1 d . . . . .
H28A H 0.767279 0.375673 0.465853 0.022 Uiso 1 1 calc R U . . .
H28B H 0.871206 0.373352 0.468752 0.022 Uiso 1 1 calc R U . . .
C29 C 0.84536(8) 0.30710(7) 0.55838(8) 0.0190(2) Uani 1 1 d . . . . .
C30 C 0.78414(9) 0.30945(7) 0.61474(8) 0.0216(3) Uani 1 1 d . . . . .
H30A H 0.719771 0.310040 0.578955 0.026 Uiso 1 1 calc R U . . .
H30B H 0.794289 0.266542 0.650496 0.026 Uiso 1 1 calc R U . . .
C31 C 0.80460(10) 0.37535(7) 0.67095(8) 0.0261(3) Uani 1 1 d . . . . .
H31 H 0.763957 0.376206 0.706865 0.031 Uiso 1 1 calc R U . . .
C32 C 0.78765(9) 0.44156(7) 0.61503(8) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.799565 0.484421 0.650924 0.028 Uiso 1 1 calc R U . . .
H32B H 0.723499 0.442720 0.578709 0.028 Uiso 1 1 calc R U . . .
C33 C 0.94961(9) 0.43829(8) 0.61760(9) 0.0274(3) Uani 1 1 d . . . . .
H33A H 0.990684 0.438143 0.582852 0.033 Uiso 1 1 calc R U . . .
H33B H 0.963240 0.480787 0.654076 0.033 Uiso 1 1 calc R U . . .
C34 C 0.96585(10) 0.37173(8) 0.67263(9) 0.0297(3) Uani 1 1 d . . . . .
H34 H 1.030552 0.370360 0.709563 0.036 Uiso 1 1 calc R U . . .
C35 C 0.94510(9) 0.30603(8) 0.61591(9) 0.0260(3) Uani 1 1 d . . . . .
H35A H 0.956384 0.262902 0.651337 0.031 Uiso 1 1 calc R U . . .
H35B H 0.985741 0.304885 0.580756 0.031 Uiso 1 1 calc R U . . .
C36 C 0.90370(11) 0.37336(8) 0.72764(9) 0.0325(3) Uani 1 1 d . . . . .
H36A H 0.917273 0.415647 0.764472 0.039 Uiso 1 1 calc R U . . .
H36B H 0.914305 0.330837 0.764056 0.039 Uiso 1 1 calc R U . . .
C37 C 0.82914(8) 0.23931(7) 0.50486(8) 0.0203(2) Uani 1 1 d . . . . .
H37A H 0.877715 0.235120 0.478580 0.024 Uiso 1 1 calc R U . . .
H37B H 0.834465 0.198207 0.542839 0.024 Uiso 1 1 calc R U . . .
C38 C 0.66872(8) 0.20003(6) 0.45416(8) 0.0171(2) Uani 1 1 d . . . . .
C39 C 0.58033(8) 0.19748(6) 0.38532(7) 0.0158(2) Uani 1 1 d . . . . .
C40 C 0.50480(8) 0.16863(6) 0.39930(8) 0.0172(2) Uani 1 1 d . . . . .
H40 H 0.509415 0.150049 0.453344 0.021 Uiso 1 1 calc R U . . .
C41 C 0.42094(8) 0.16649(6) 0.33420(8) 0.0176(2) Uani 1 1 d . . . . .
H41 H 0.369217 0.147240 0.344896 0.021 Uiso 1 1 calc R U . . .
C42 C 0.41358(8) 0.19225(6) 0.25487(8) 0.0167(2) Uani 1 1 d . . . . .
C43 C 0.32473(9) 0.19083(6) 0.18638(8) 0.0194(2) Uani 1 1 d . . . . .
C44 C 0.39939(9) 0.23944(6) 0.08741(8) 0.0189(2) Uani 1 1 d . . . . .
C45 C 0.48602(8) 0.24404(6) 0.15735(8) 0.0177(2) Uani 1 1 d . . . . .
C46 C 0.56193(9) 0.27092(7) 0.14243(8) 0.0206(2) Uani 1 1 d . . . . .
H46 H 0.558442 0.286057 0.087254 0.025 Uiso 1 1 calc R U . . .
C47 C 0.64432(9) 0.27603(7) 0.20836(8) 0.0204(2) Uani 1 1 d . . . . .
H47 H 0.695915 0.295836 0.197982 0.024 Uiso 1 1 calc R U . . .
C48 C 0.65070(8) 0.25243(6) 0.28808(8) 0.0175(2) Uani 1 1 d . . . . .
C49 C 0.73868(8) 0.25666(7) 0.35653(8) 0.0192(2) Uani 1 1 d . . . . .
C50 C 0.57409(8) 0.22409(6) 0.30451(7) 0.0157(2) Uani 1 1 d . . . . .
C51 C 0.49059(8) 0.22066(6) 0.23895(7) 0.0161(2) Uani 1 1 d . . . . .
C52 C 0.23359(9) 0.22805(7) 0.04179(8) 0.0211(2) Uani 1 1 d . . . . .
H52A H 0.191633 0.191877 0.050917 0.025 Uiso 1 1 calc R U . . .
H52B H 0.241866 0.218501 -0.013582 0.025 Uiso 1 1 calc R U . . .
N1 N 0.35597(7) 0.50067(5) 0.08384(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.75699(7) 0.51193(6) 0.43251(7) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.74036(7) 0.23544(5) 0.43741(6) 0.0177(2) Uani 1 1 d . . . . .
N4 N 0.32218(7) 0.22130(5) 0.10877(6) 0.0189(2) Uani 1 1 d . . . . .
O1 O 0.29076(6) 0.57980(5) 0.15057(6) 0.02164(19) Uani 1 1 d . . . . .
O2 O 0.68112(7) 0.57001(5) 0.50875(6) 0.0285(2) Uani 1 1 d . . . . .
O3 O 0.83716(6) 0.47057(6) 0.34928(6) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.43053(6) 0.43642(5) 0.01091(6) 0.02244(19) Uani 1 1 d . . . . .
O5 O 0.67889(6) 0.17308(5) 0.52297(6) 0.02165(19) Uani 1 1 d . . . . .
O6 O 0.25736(6) 0.16489(5) 0.19613(6) 0.0269(2) Uani 1 1 d . . . . .
O7 O 0.39482(7) 0.25208(5) 0.01465(6) 0.02405(19) Uani 1 1 d . . . . .
O8 O 0.80681(6) 0.27829(6) 0.34364(6) 0.0268(2) Uani 1 1 d . . . . .
C53 C 0.43691(10) 0.14220(9) -0.11010(9) 0.0332(3) Uani 1 1 d . . . . .
H53A H 0.403693 0.111071 -0.082350 0.040 Uiso 1 1 calc R U . . .
H53B H 0.423198 0.191812 -0.099586 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39854(3) 0.12603(2) -0.21957(2) 0.03276(9) Uani 1 1 d . . . . .
Cl2 Cl 0.55505(2) 0.12719(2) -0.06464(2) 0.03284(9) Uani 1 1 d . . . . .
C54 C 0.95810(12) 0.36085(10) 0.29352(11) 0.0384(4) Uani 1 1 d . . . . .
H54A H 0.945284 0.392752 0.335346 0.046 Uiso 1 1 calc R U . . .
H54B H 0.928944 0.314747 0.296113 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.91140(3) 0.39706(3) 0.19184(3) 0.05070(13) Uani 1 1 d . . . . .
Cl4 Cl 1.07595(3) 0.34878(2) 0.31977(3) 0.04263(11) Uani 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 0.0181 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
C11 C1 C6 111.72(10) . . ?
C11 C1 C2 111.59(10) . . ?
C6 C1 C2 109.01(9) . . ?
C11 C1 C9 107.39(10) . . ?
C6 C1 C9 108.88(10) . . ?
C2 C1 C9 108.14(10) . . ?
C1 C2 C3 110.98(10) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C52 C3 C4 111.57(10) . . ?
C52 C3 C7 107.14(10) . . ?
C4 C3 C7 108.77(10) . . ?
C52 C3 C2 112.11(10) . . ?
C4 C3 C2 108.68(10) . . ?
C7 C3 C2 108.47(10) . . ?
C5 C4 C3 110.22(10) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 109.23(11) . . ?
C10 C5 C4 109.80(11) . . ?
C6 C5 C4 109.44(10) . . ?
C10 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C5 C6 C1 110.37(10) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C3 110.29(10) . . ?
C8 C7 H7A 109.6 . . ?
C3 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C3 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C7 109.48(11) . . ?
C10 C8 C9 109.85(11) . . ?
C7 C8 C9 109.03(11) . . ?
C10 C8 H8 109.5 . . ?
C7 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C8 C9 C1 110.12(10) . . ?
C8 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 C8 109.64(11) . . ?
C5 C10 H10A 109.7 . . ?
C8 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C1 113.99(9) . . ?
N1 C11 H11A 108.8 . . ?
C1 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
O1 C12 N1 121.19(11) . . ?
O1 C12 C13 122.22(11) . . ?
N1 C12 C13 116.59(10) . . ?
C14 C13 C24 120.18(12) . . ?
C14 C13 C12 120.09(11) . . ?
C24 C13 C12 119.72(11) . . ?
C13 C14 C15 120.27(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.44(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C25 119.94(12) . . ?
C15 C16 C17 120.17(11) . . ?
C25 C16 C17 119.88(11) . . ?
O2 C17 N2 120.72(12) . . ?
O2 C17 C16 122.05(12) . . ?
N2 C17 C16 117.23(11) . . ?
O3 C18 N2 120.87(12) . . ?
O3 C18 C19 122.03(12) . . ?
N2 C18 C19 117.08(11) . . ?
C20 C19 C25 120.22(12) . . ?
C20 C19 C18 120.06(11) . . ?
C25 C19 C18 119.71(11) . . ?
C19 C20 C21 120.28(11) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.41(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C24 119.98(11) . . ?
C21 C22 C23 120.32(11) . . ?
C24 C22 C23 119.67(11) . . ?
O4 C23 N1 120.80(11) . . ?
O4 C23 C22 121.93(11) . . ?
N1 C23 C22 117.27(10) . . ?
C25 C24 C13 119.40(11) . . ?
C25 C24 C22 119.65(11) . . ?
C13 C24 C22 120.95(11) . . ?
C24 C25 C16 119.63(11) . . ?
C24 C25 C19 119.35(11) . . ?
C16 C25 C19 121.01(12) . . ?
N2 C26 C27 114.40(10) . . ?
N2 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N2 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 112.09(10) . . ?
C28 C27 C32 108.99(10) . . ?
C26 C27 C32 111.78(11) . . ?
C28 C27 C33 108.49(10) . . ?
C26 C27 C33 106.80(10) . . ?
C32 C27 C33 108.57(11) . . ?
C29 C28 C27 111.05(10) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 109.46(10) . . ?
C28 C29 C37 112.33(10) . . ?
C30 C29 C37 111.16(10) . . ?
C28 C29 C35 108.08(10) . . ?
C30 C29 C35 108.32(10) . . ?
C37 C29 C35 107.35(10) . . ?
C31 C30 C29 110.51(11) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C36 109.35(11) . . ?
C30 C31 C32 109.18(11) . . ?
C36 C31 C32 109.95(12) . . ?
C30 C31 H31 109.4 . . ?
C36 C31 H31 109.4 . . ?
C32 C31 H31 109.4 . . ?
C31 C32 C27 110.04(11) . . ?
C31 C32 H32A 109.7 . . ?
C27 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C27 110.33(11) . . ?
C34 C33 H33A 109.6 . . ?
C27 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C27 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C36 C34 C33 109.17(12) . . ?
C36 C34 C35 109.76(12) . . ?
C33 C34 C35 109.43(12) . . ?
C36 C34 H34 109.5 . . ?
C33 C34 H34 109.5 . . ?
C35 C34 H34 109.5 . . ?
C34 C35 C29 110.30(11) . . ?
C34 C35 H35A 109.6 . . ?
C29 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C29 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C34 C36 C31 109.42(11) . . ?
C34 C36 H36A 109.8 . . ?
C31 C36 H36A 109.8 . . ?
C34 C36 H36B 109.8 . . ?
C31 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
N3 C37 C29 115.15(10) . . ?
N3 C37 H37A 108.5 . . ?
C29 C37 H37A 108.5 . . ?
N3 C37 H37B 108.5 . . ?
C29 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
O5 C38 N3 120.89(11) . . ?
O5 C38 C39 121.77(11) . . ?
N3 C38 C39 117.34(10) . . ?
C40 C39 C50 119.83(11) . . ?
C40 C39 C38 120.62(11) . . ?
C50 C39 C38 119.55(10) . . ?
C39 C40 C41 120.65(11) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.31(11) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C51 119.81(11) . . ?
C41 C42 C43 120.33(11) . . ?
C51 C42 C43 119.86(11) . . ?
O6 C43 N4 121.03(12) . . ?
O6 C43 C42 122.31(11) . . ?
N4 C43 C42 116.65(11) . . ?
O7 C44 N4 121.27(12) . . ?
O7 C44 C45 121.78(11) . . ?
N4 C44 C45 116.94(10) . . ?
C46 C45 C51 120.38(12) . . ?
C46 C45 C44 119.76(11) . . ?
C51 C45 C44 119.86(11) . . ?
C45 C46 C47 120.30(11) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.29(11) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C50 120.31(12) . . ?
C47 C48 C49 119.63(11) . . ?
C50 C48 C49 120.06(11) . . ?
O8 C49 N3 121.04(12) . . ?
O8 C49 C48 121.64(11) . . ?
N3 C49 C48 117.32(10) . . ?
C51 C50 C48 119.54(11) . . ?
C51 C50 C39 119.49(11) . . ?
C48 C50 C39 120.95(11) . . ?
C50 C51 C42 119.89(11) . . ?
C50 C51 C45 119.15(11) . . ?
C42 C51 C45 120.94(11) . . ?
N4 C52 C3 113.07(10) . . ?
N4 C52 H52A 109.0 . . ?
C3 C52 H52A 109.0 . . ?
N4 C52 H52B 109.0 . . ?
C3 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C23 N1 C12 124.04(10) . . ?
C23 N1 C11 118.08(10) . . ?
C12 N1 C11 117.68(10) . . ?
C17 N2 C18 124.22(11) . . ?
C17 N2 C26 118.49(11) . . ?
C18 N2 C26 116.99(10) . . ?
C49 N3 C38 123.78(10) . . ?
C49 N3 C37 116.55(10) . . ?
C38 N3 C37 118.67(10) . . ?
C44 N4 C43 124.01(10) . . ?
C44 N4 C52 117.03(10) . . ?
C43 N4 C52 118.64(10) . . ?
Cl1 C53 Cl2 112.36(8) . . ?
Cl1 C53 H53A 109.1 . . ?
Cl2 C53 H53A 109.1 . . ?
Cl1 C53 H53B 109.1 . . ?
Cl2 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
Cl4 C54 Cl3 111.68(8) . . ?
Cl4 C54 H54A 109.3 . . ?
Cl3 C54 H54A 109.3 . . ?
Cl4 C54 H54B 109.3 . . ?
Cl3 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
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 C11 1.5352(16) . ?
C1 C6 1.5396(16) . ?
C1 C2 1.5398(16) . ?
C1 C9 1.5406(16) . ?
C2 C3 1.5446(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C52 1.5364(17) . ?
C3 C4 1.5394(17) . ?
C3 C7 1.5404(16) . ?
C4 C5 1.5329(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.5271(19) . ?
C5 C6 1.5312(17) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5333(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.529(2) . ?
C8 C9 1.5359(19) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.4805(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.2155(15) . ?
C12 N1 1.4066(15) . ?
C12 C13 1.4820(17) . ?
C13 C14 1.3795(17) . ?
C13 C24 1.4120(16) . ?
C14 C15 1.4049(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3813(18) . ?
C15 H15 0.9500 . ?
C16 C25 1.4116(17) . ?
C16 C17 1.4836(18) . ?
C17 O2 1.2191(16) . ?
C17 N2 1.3957(16) . ?
C18 O3 1.2145(16) . ?
C18 N2 1.4047(16) . ?
C18 C19 1.4827(17) . ?
C19 C20 1.3792(18) . ?
C19 C25 1.4130(17) . ?
C20 C21 1.4071(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.3798(17) . ?
C21 H21 0.9500 . ?
C22 C24 1.4130(17) . ?
C22 C23 1.4825(17) . ?
C23 O4 1.2171(15) . ?
C23 N1 1.4034(15) . ?
C24 C25 1.4085(17) . ?
C26 N2 1.4805(16) . ?
C26 C27 1.5387(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5383(17) . ?
C27 C32 1.5424(18) . ?
C27 C33 1.5443(17) . ?
C28 C29 1.5369(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5372(17) . ?
C29 C37 1.5372(18) . ?
C29 C35 1.5442(17) . ?
C30 C31 1.5318(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.532(2) . ?
C31 C32 1.5340(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.531(2) . ?
C34 C35 1.533(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N3 1.4813(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.2209(15) . ?
C38 N3 1.4021(15) . ?
C38 C39 1.4872(17) . ?
C39 C40 1.3804(16) . ?
C39 C50 1.4147(16) . ?
C40 C41 1.4091(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.3821(17) . ?
C41 H41 0.9500 . ?
C42 C51 1.4128(17) . ?
C42 C43 1.4887(17) . ?
C43 O6 1.2136(16) . ?
C43 N4 1.4077(16) . ?
C44 O7 1.2184(15) . ?
C44 N4 1.3996(16) . ?
C44 C45 1.4796(17) . ?
C45 C46 1.3787(17) . ?
C45 C51 1.4132(16) . ?
C46 C47 1.4031(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.3778(17) . ?
C47 H47 0.9500 . ?
C48 C50 1.4106(16) . ?
C48 C49 1.4810(17) . ?
C49 O8 1.2170(15) . ?
C49 N3 1.4016(16) . ?
C50 C51 1.4098(17) . ?
C52 N4 1.4794(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 Cl1 1.7610(15) . ?
C53 Cl2 1.7743(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl4 1.7589(17) . ?
C54 Cl3 1.7602(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
C11 C1 C2 C3 -177.66(9) . . . . ?
C6 C1 C2 C3 58.47(12) . . . . ?
C9 C1 C2 C3 -59.76(12) . . . . ?
C1 C2 C3 C52 177.44(10) . . . . ?
C1 C2 C3 C4 -58.76(12) . . . . ?
C1 C2 C3 C7 59.34(13) . . . . ?
C52 C3 C4 C5 -176.61(10) . . . . ?
C7 C3 C4 C5 -58.63(13) . . . . ?
C2 C3 C4 C5 59.27(13) . . . . ?
C3 C4 C5 C10 59.59(13) . . . . ?
C3 C4 C5 C6 -60.30(13) . . . . ?
C10 C5 C6 C1 -60.34(13) . . . . ?
C4 C5 C6 C1 59.89(13) . . . . ?
C11 C1 C6 C5 177.52(10) . . . . ?
C2 C1 C6 C5 -58.68(13) . . . . ?
C9 C1 C6 C5 59.09(13) . . . . ?
C52 C3 C7 C8 179.65(11) . . . . ?
C4 C3 C7 C8 58.91(14) . . . . ?
C2 C3 C7 C8 -59.13(14) . . . . ?
C3 C7 C8 C10 -59.87(14) . . . . ?
C3 C7 C8 C9 60.33(14) . . . . ?
C10 C8 C9 C1 59.11(14) . . . . ?
C7 C8 C9 C1 -60.87(14) . . . . ?
C11 C1 C9 C8 -179.32(11) . . . . ?
C6 C1 C9 C8 -58.20(13) . . . . ?
C2 C1 C9 C8 60.12(13) . . . . ?
C6 C5 C10 C8 60.24(14) . . . . ?
C4 C5 C10 C8 -59.78(14) . . . . ?
C7 C8 C10 C5 59.82(14) . . . . ?
C9 C8 C10 C5 -59.88(14) . . . . ?
C6 C1 C11 N1 61.42(13) . . . . ?
C2 C1 C11 N1 -60.90(13) . . . . ?
C9 C1 C11 N1 -179.25(10) . . . . ?
O1 C12 C13 C14 11.87(18) . . . . ?
N1 C12 C13 C14 -167.56(11) . . . . ?
O1 C12 C13 C24 -166.82(11) . . . . ?
N1 C12 C13 C24 13.76(16) . . . . ?
C24 C13 C14 C15 0.60(18) . . . . ?
C12 C13 C14 C15 -178.09(11) . . . . ?
C13 C14 C15 C16 2.37(18) . . . . ?
C14 C15 C16 C25 -2.30(18) . . . . ?
C14 C15 C16 C17 178.56(11) . . . . ?
C15 C16 C17 O2 -2.55(19) . . . . ?
C25 C16 C17 O2 178.31(12) . . . . ?
C15 C16 C17 N2 177.02(11) . . . . ?
C25 C16 C17 N2 -2.13(17) . . . . ?
O3 C18 C19 C20 5.51(19) . . . . ?
N2 C18 C19 C20 -172.84(11) . . . . ?
O3 C18 C19 C25 -175.20(12) . . . . ?
N2 C18 C19 C25 6.45(17) . . . . ?
C25 C19 C20 C21 -1.50(18) . . . . ?
C18 C19 C20 C21 177.78(11) . . . . ?
C19 C20 C21 C22 2.09(19) . . . . ?
C20 C21 C22 C24 0.23(18) . . . . ?
C20 C21 C22 C23 -177.95(11) . . . . ?
C21 C22 C23 O4 3.82(18) . . . . ?
C24 C22 C23 O4 -174.37(11) . . . . ?
C21 C22 C23 N1 -176.29(11) . . . . ?
C24 C22 C23 N1 5.53(16) . . . . ?
C14 C13 C24 C25 -3.56(17) . . . . ?
C12 C13 C24 C25 175.13(10) . . . . ?
C14 C13 C24 C22 177.15(11) . . . . ?
C12 C13 C24 C22 -4.16(17) . . . . ?
C21 C22 C24 C25 -3.09(17) . . . . ?
C23 C22 C24 C25 175.10(10) . . . . ?
C21 C22 C24 C13 176.19(11) . . . . ?
C23 C22 C24 C13 -5.62(17) . . . . ?
C13 C24 C25 C16 3.60(17) . . . . ?
C22 C24 C25 C16 -177.10(11) . . . . ?
C13 C24 C25 C19 -175.65(11) . . . . ?
C22 C24 C25 C19 3.65(17) . . . . ?
C15 C16 C25 C24 -0.69(17) . . . . ?
C17 C16 C25 C24 178.45(10) . . . . ?
C15 C16 C25 C19 178.54(11) . . . . ?
C17 C16 C25 C19 -2.31(17) . . . . ?
C20 C19 C25 C24 -1.37(17) . . . . ?
C18 C19 C25 C24 179.35(10) . . . . ?
C20 C19 C25 C16 179.40(11) . . . . ?
C18 C19 C25 C16 0.11(17) . . . . ?
N2 C26 C27 C28 46.33(14) . . . . ?
N2 C26 C27 C32 -76.38(13) . . . . ?
N2 C26 C27 C33 165.01(11) . . . . ?
C26 C27 C28 C29 177.45(10) . . . . ?
C32 C27 C28 C29 -58.28(13) . . . . ?
C33 C27 C28 C29 59.77(13) . . . . ?
C27 C28 C29 C30 57.71(13) . . . . ?
C27 C28 C29 C37 -178.31(10) . . . . ?
C27 C28 C29 C35 -60.07(13) . . . . ?
C28 C29 C30 C31 -58.27(13) . . . . ?
C37 C29 C30 C31 177.06(10) . . . . ?
C35 C29 C30 C31 59.36(13) . . . . ?
C29 C30 C31 C36 -60.49(14) . . . . ?
C29 C30 C31 C32 59.85(14) . . . . ?
C30 C31 C32 C27 -60.43(14) . . . . ?
C36 C31 C32 C27 59.55(14) . . . . ?
C28 C27 C32 C31 59.44(13) . . . . ?
C26 C27 C32 C31 -176.11(10) . . . . ?
C33 C27 C32 C31 -58.56(14) . . . . ?
C28 C27 C33 C34 -58.87(15) . . . . ?
C26 C27 C33 C34 -179.87(11) . . . . ?
C32 C27 C33 C34 59.45(15) . . . . ?
C27 C33 C34 C36 -60.62(15) . . . . ?
C27 C33 C34 C35 59.52(15) . . . . ?
C36 C34 C35 C29 59.73(15) . . . . ?
C33 C34 C35 C29 -60.05(15) . . . . ?
C28 C29 C35 C34 59.69(14) . . . . ?
C30 C29 C35 C34 -58.82(14) . . . . ?
C37 C29 C35 C34 -178.94(11) . . . . ?
C33 C34 C36 C31 60.22(15) . . . . ?
C35 C34 C36 C31 -59.72(15) . . . . ?
C30 C31 C36 C34 59.87(15) . . . . ?
C32 C31 C36 C34 -60.00(15) . . . . ?
C28 C29 C37 N3 -53.49(13) . . . . ?
C30 C29 C37 N3 69.54(13) . . . . ?
C35 C29 C37 N3 -172.17(10) . . . . ?
O5 C38 C39 C40 4.63(18) . . . . ?
N3 C38 C39 C40 -174.71(10) . . . . ?
O5 C38 C39 C50 -174.56(11) . . . . ?
N3 C38 C39 C50 6.10(16) . . . . ?
C50 C39 C40 C41 -1.09(17) . . . . ?
C38 C39 C40 C41 179.72(10) . . . . ?
C39 C40 C41 C42 1.09(17) . . . . ?
C40 C41 C42 C51 0.20(17) . . . . ?
C40 C41 C42 C43 -179.21(10) . . . . ?
C41 C42 C43 O6 -3.07(18) . . . . ?
C51 C42 C43 O6 177.52(12) . . . . ?
C41 C42 C43 N4 176.92(11) . . . . ?
C51 C42 C43 N4 -2.48(16) . . . . ?
O7 C44 C45 C46 7.54(18) . . . . ?
N4 C44 C45 C46 -171.14(11) . . . . ?
O7 C44 C45 C51 -172.25(11) . . . . ?
N4 C44 C45 C51 9.07(16) . . . . ?
C51 C45 C46 C47 -0.67(18) . . . . ?
C44 C45 C46 C47 179.55(11) . . . . ?
C45 C46 C47 C48 1.78(19) . . . . ?
C46 C47 C48 C50 -1.13(18) . . . . ?
C46 C47 C48 C49 178.58(11) . . . . ?
C47 C48 C49 O8 -2.58(18) . . . . ?
C50 C48 C49 O8 177.13(12) . . . . ?
C47 C48 C49 N3 176.70(11) . . . . ?
C50 C48 C49 N3 -3.58(17) . . . . ?
C47 C48 C50 C51 -0.59(17) . . . . ?
C49 C48 C50 C51 179.69(10) . . . . ?
C47 C48 C50 C39 177.86(11) . . . . ?
C49 C48 C50 C39 -1.86(17) . . . . ?
C40 C39 C50 C51 -0.16(17) . . . . ?
C38 C39 C50 C51 179.03(10) . . . . ?
C40 C39 C50 C48 -178.61(11) . . . . ?
C38 C39 C50 C48 0.58(17) . . . . ?
C48 C50 C51 C42 179.90(10) . . . . ?
C39 C50 C51 C42 1.43(16) . . . . ?
C48 C50 C51 C45 1.67(16) . . . . ?
C39 C50 C51 C45 -176.80(10) . . . . ?
C41 C42 C51 C50 -1.44(17) . . . . ?
C43 C42 C51 C50 177.97(10) . . . . ?
C41 C42 C51 C45 176.76(11) . . . . ?
C43 C42 C51 C45 -3.83(17) . . . . ?
C46 C45 C51 C50 -1.05(17) . . . . ?
C44 C45 C51 C50 178.74(10) . . . . ?
C46 C45 C51 C42 -179.26(11) . . . . ?
C44 C45 C51 C42 0.53(17) . . . . ?
C4 C3 C52 N4 -67.40(13) . . . . ?
C7 C3 C52 N4 173.65(10) . . . . ?
C2 C3 C52 N4 54.76(14) . . . . ?
O4 C23 N1 C12 -175.22(11) . . . . ?
C22 C23 N1 C12 4.89(16) . . . . ?
O4 C23 N1 C11 -0.56(17) . . . . ?
C22 C23 N1 C11 179.54(10) . . . . ?
O1 C12 N1 C23 166.27(11) . . . . ?
C13 C12 N1 C23 -14.29(16) . . . . ?
O1 C12 N1 C11 -8.40(16) . . . . ?
C13 C12 N1 C11 171.03(10) . . . . ?
C1 C11 N1 C23 97.36(12) . . . . ?
C1 C11 N1 C12 -87.65(13) . . . . ?
O2 C17 N2 C18 -171.00(12) . . . . ?
C16 C17 N2 C18 9.43(18) . . . . ?
O2 C17 N2 C26 2.58(18) . . . . ?
C16 C17 N2 C26 -176.99(10) . . . . ?
O3 C18 N2 C17 170.08(12) . . . . ?
C19 C18 N2 C17 -11.55(18) . . . . ?
O3 C18 N2 C26 -3.60(18) . . . . ?
C19 C18 N2 C26 174.78(10) . . . . ?
C27 C26 N2 C17 92.06(14) . . . . ?
C27 C26 N2 C18 -93.89(13) . . . . ?
O8 C49 N3 C38 -169.72(12) . . . . ?
C48 C49 N3 C38 10.99(17) . . . . ?
O8 C49 N3 C37 -1.34(17) . . . . ?
C48 C49 N3 C37 179.37(10) . . . . ?
O5 C38 N3 C49 168.42(11) . . . . ?
C39 C38 N3 C49 -12.23(17) . . . . ?
O5 C38 N3 C37 0.27(17) . . . . ?
C39 C38 N3 C37 179.62(10) . . . . ?
C29 C37 N3 C49 95.77(13) . . . . ?
C29 C37 N3 C38 -95.23(13) . . . . ?
O7 C44 N4 C43 164.98(11) . . . . ?
C45 C44 N4 C43 -16.33(17) . . . . ?
O7 C44 N4 C52 -8.46(17) . . . . ?
C45 C44 N4 C52 170.23(10) . . . . ?
O6 C43 N4 C44 -166.92(12) . . . . ?
C42 C43 N4 C44 13.08(17) . . . . ?
O6 C43 N4 C52 6.42(17) . . . . ?
C42 C43 N4 C52 -173.58(10) . . . . ?
C3 C52 N4 C44 -89.73(13) . . . . ?
C3 C52 N4 C43 96.46(13) . . . . ?
