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#$Date: 2023-06-05 07:57:56 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159362.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_7159362
loop_
_publ_author_name
'Ammon, Erich'
'Heine, Paul'
'Cordero, Miguel Andre Argüello'
'Lochbrunner, Stefan'
'Villinger, Alexander'
'Ehlers, Peter'
'Langer, Peter'
_publ_section_title
;
 Dibenzoacridines: synthesis by alkyne-carbonyl-metathesis and properties.
;
_journal_issue                   21
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4504
_journal_page_last               4517
_journal_paper_doi               10.1039/d3ob00407d
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C35 H21 N O2'
_chemical_formula_sum            'C35 H21 N O2'
_chemical_formula_weight         487.53
_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-2014/7
_audit_update_record
;
2022-05-02 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.196(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2154(11)
_cell_length_b                   12.0896(17)
_cell_length_c                   27.443(4)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.84
_cell_volume                     2379.9(6)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            43760
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0518
_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)+(0.0626P)²+0.9126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4437
_reflns_number_total             6308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00407d2.cif
_cod_data_source_block           is_erp115a
_cod_depositor_comments
'Adding full bibliography for 7159361--7159362.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159362
_shelx_shelxl_version_number     2014/7
_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   0.970
_shelx_estimated_absorpt_t_max   0.997
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
O1 O 0.8660(2) 0.50347(12) 0.29985(5) 0.0364(3) Uani 1 1 d . . . . .
O2 O 0.40174(18) 0.14250(12) 0.40496(5) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.69441(19) 0.38345(11) 0.41792(5) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.7254(2) 0.49328(13) 0.41854(6) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.7385(2) 0.54788(13) 0.37221(6) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.7695(2) 0.65839(13) 0.37128(6) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.7805 0.6929 0.3406 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7865(2) 0.72548(13) 0.41460(6) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.8181(2) 0.83999(14) 0.41165(6) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.8238 0.8737 0.3806 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8409(2) 0.90320(14) 0.45327(6) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.8641 0.9803 0.4510 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8298(2) 0.85437(13) 0.49902(6) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.8430 0.8988 0.5277 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8000(2) 0.74220(14) 0.50275(6) 0.0210(3) Uani 1 1 d . . . . .
H8 H 0.7934 0.7100 0.5341 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7793(2) 0.67488(13) 0.46083(6) 0.0173(3) Uani 1 1 d . . . . .
C10 C 0.7516(2) 0.55569(13) 0.46270(5) 0.0169(3) Uani 1 1 d . . . . .
C11 C 0.7545(2) 0.49735(13) 0.50650(6) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.7756 0.5362 0.5367 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7273(2) 0.38352(13) 0.50705(5) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.7303(2) 0.31830(13) 0.55189(5) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.7734(2) 0.36414(14) 0.59880(6) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.8034 0.4405 0.6020 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7727(2) 0.29969(15) 0.64031(6) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.8013 0.3320 0.6718 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7302(3) 0.18714(15) 0.63627(6) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.7293 0.1432 0.6650 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6896(2) 0.13997(14) 0.59092(6) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.6618 0.0632 0.5884 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6889(2) 0.20426(13) 0.54815(6) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.6429(2) 0.15584(13) 0.50061(6) 0.0198(3) Uani 1 1 d . . . . .
H19 H 0.6100 0.0798 0.4985 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6445(2) 0.21431(13) 0.45874(6) 0.0182(3) Uani 1 1 d . . . . .
C21 C 0.6917(2) 0.33008(13) 0.46077(5) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.7398(2) 0.48508(14) 0.32481(6) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.5872(2) 0.40751(13) 0.30729(5) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.6163(3) 0.33290(15) 0.26994(6) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.7340 0.3297 0.2575 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4736(3) 0.26383(15) 0.25110(6) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.4942 0.2126 0.2260 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3008(3) 0.26877(15) 0.26854(6) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.2029 0.2217 0.2552 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2708(3) 0.34285(15) 0.30575(6) 0.0278(4) Uani 1 1 d . . . . .
H27 H 0.1524 0.3465 0.3178 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4142(2) 0.41113(14) 0.32506(6) 0.0238(4) Uani 1 1 d . . . . .
H28 H 0.3941 0.4610 0.3507 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5682(2) 0.16243(13) 0.41070(6) 0.0192(3) Uani 1 1 d . . . . .
C30 C 0.6917(2) 0.13008(13) 0.37333(6) 0.0190(3) Uani 1 1 d . . . . .
C31 C 0.6145(2) 0.06985(14) 0.33269(6) 0.0231(3) Uani 1 1 d . . . . .
H31 H 0.4850 0.0535 0.3289 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7263(3) 0.03399(15) 0.29793(6) 0.0278(4) Uani 1 1 d . . . . .
H32 H 0.6734 -0.0066 0.2702 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9150(3) 0.05723(15) 0.30355(6) 0.0285(4) Uani 1 1 d . . . . .
H33 H 0.9914 0.0322 0.2797 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9939(3) 0.11695(15) 0.34390(6) 0.0271(4) Uani 1 1 d . . . . .
H34 H 1.1236 0.1327 0.3477 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8814(2) 0.15339(14) 0.37862(6) 0.0222(3) Uani 1 1 d . . . . .
H35 H 0.9344 0.1945 0.4062 0.027 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'
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
C21 N1 C1 118.74(13) . . ?
N1 C1 C10 122.71(14) . . ?
N1 C1 C2 117.78(14) . . ?
C10 C1 C2 119.47(14) . . ?
C3 C2 C1 119.58(14) . . ?
C3 C2 C22 117.64(14) . . ?
C1 C2 C22 122.45(14) . . ?
C2 C3 C4 122.79(14) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C9 119.94(15) . . ?
C5 C4 C3 120.59(15) . . ?
C9 C4 C3 119.41(14) . . ?
C6 C5 C4 120.45(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.02(15) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.44(16) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.87(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.25(14) . . ?
C8 C9 C10 123.20(14) . . ?
C4 C9 C10 118.55(14) . . ?
C11 C10 C1 117.08(14) . . ?
C11 C10 C9 122.84(14) . . ?
C1 C10 C9 120.05(14) . . ?
C12 C11 C10 121.45(14) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C21 116.85(14) . . ?
C11 C12 C13 123.67(14) . . ?
C21 C12 C13 119.47(14) . . ?
C14 C13 C18 118.41(14) . . ?
C14 C13 C12 122.75(14) . . ?
C18 C13 C12 118.84(14) . . ?
C15 C14 C13 120.87(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.32(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.04(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.55(16) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.81(15) . . ?
C17 C18 C19 120.81(15) . . ?
C13 C18 C19 119.37(14) . . ?
C20 C19 C18 122.51(15) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.98(14) . . ?
C19 C20 C29 119.33(14) . . ?
C21 C20 C29 120.00(13) . . ?
N1 C21 C12 123.01(14) . . ?
N1 C21 C20 117.31(13) . . ?
C12 C21 C20 119.65(14) . . ?
O1 C22 C23 120.40(15) . . ?
O1 C22 C2 117.91(15) . . ?
C23 C22 C2 121.60(14) . . ?
C28 C23 C24 119.29(16) . . ?
C28 C23 C22 121.93(15) . . ?
C24 C23 C22 118.69(15) . . ?
C25 C24 C23 119.97(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.46(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.90(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.70(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 120.66(16) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O2 C29 C30 121.08(15) . . ?
O2 C29 C20 117.19(14) . . ?
C30 C29 C20 121.60(14) . . ?
C35 C30 C31 119.52(15) . . ?
C35 C30 C29 122.23(14) . . ?
C31 C30 C29 118.18(15) . . ?
C32 C31 C30 120.12(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.00(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.50(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.44(17) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 120.42(16) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
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 C22 1.218(2) . ?
O2 C29 1.218(2) . ?
N1 C21 1.3431(19) . ?
N1 C1 1.346(2) . ?
C1 C10 1.423(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.355(2) . ?
C2 C22 1.507(2) . ?
C3 C4 1.434(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(2) . ?
C4 C9 1.414(2) . ?
C5 C6 1.369(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.457(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C21 1.423(2) . ?
C12 C13 1.460(2) . ?
C13 C14 1.405(2) . ?
C13 C18 1.412(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(2) . ?
C19 C20 1.350(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.440(2) . ?
C20 C29 1.509(2) . ?
C22 C23 1.486(2) . ?
C23 C28 1.389(2) . ?
C23 C24 1.398(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.482(2) . ?
C30 C35 1.389(2) . ?
C30 C31 1.397(2) . ?
C31 C32 1.384(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
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
C21 N1 C1 C10 -1.4(2) . . . . ?
C21 N1 C1 C2 176.46(14) . . . . ?
N1 C1 C2 C3 179.97(15) . . . . ?
C10 C1 C2 C3 -2.1(2) . . . . ?
N1 C1 C2 C22 -6.8(2) . . . . ?
C10 C1 C2 C22 171.09(15) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C22 C2 C3 C4 -174.88(15) . . . . ?
C2 C3 C4 C5 -179.81(16) . . . . ?
C2 C3 C4 C9 3.0(2) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 -177.68(16) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 -1.1(2) . . . . ?
C7 C8 C9 C10 178.66(15) . . . . ?
C5 C4 C9 C8 1.5(2) . . . . ?
C3 C4 C9 C8 178.75(15) . . . . ?
C5 C4 C9 C10 -178.30(15) . . . . ?
C3 C4 C9 C10 -1.1(2) . . . . ?
N1 C1 C10 C11 3.5(2) . . . . ?
C2 C1 C10 C11 -174.24(14) . . . . ?
N1 C1 C10 C9 -178.28(14) . . . . ?
C2 C1 C10 C9 3.9(2) . . . . ?
C8 C9 C10 C11 -4.0(2) . . . . ?
C4 C9 C10 C11 175.75(15) . . . . ?
C8 C9 C10 C1 177.89(15) . . . . ?
C4 C9 C10 C1 -2.3(2) . . . . ?
C1 C10 C11 C12 -1.9(2) . . . . ?
C9 C10 C11 C12 179.93(14) . . . . ?
C10 C11 C12 C21 -1.5(2) . . . . ?
C10 C11 C12 C13 179.58(15) . . . . ?
C11 C12 C13 C14 -4.3(2) . . . . ?
C21 C12 C13 C14 176.81(15) . . . . ?
C11 C12 C13 C18 175.91(15) . . . . ?
C21 C12 C13 C18 -3.0(2) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 C14 C15 179.32(16) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C16 C17 C18 C19 -178.72(16) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
C12 C13 C18 C17 -179.53(15) . . . . ?
C14 C13 C18 C19 179.45(14) . . . . ?
C12 C13 C18 C19 -0.8(2) . . . . ?
C17 C18 C19 C20 -178.58(16) . . . . ?
C13 C18 C19 C20 2.7(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C18 C19 C20 C29 -171.25(14) . . . . ?
C1 N1 C21 C12 -2.5(2) . . . . ?
C1 N1 C21 C20 175.48(14) . . . . ?
C11 C12 C21 N1 3.9(2) . . . . ?
C13 C12 C21 N1 -177.13(15) . . . . ?
C11 C12 C21 C20 -174.01(14) . . . . ?
C13 C12 C21 C20 4.9(2) . . . . ?
C19 C20 C21 N1 178.80(15) . . . . ?
C29 C20 C21 N1 -10.7(2) . . . . ?
C19 C20 C21 C12 -3.2(2) . . . . ?
C29 C20 C21 C12 167.34(14) . . . . ?
C3 C2 C22 O1 46.1(2) . . . . ?
C1 C2 C22 O1 -127.24(18) . . . . ?
C3 C2 C22 C23 -130.60(17) . . . . ?
C1 C2 C22 C23 56.1(2) . . . . ?
O1 C22 C23 C28 -158.09(17) . . . . ?
C2 C22 C23 C28 18.5(2) . . . . ?
O1 C22 C23 C24 18.4(2) . . . . ?
C2 C22 C23 C24 -164.99(15) . . . . ?
C28 C23 C24 C25 0.0(2) . . . . ?
C22 C23 C24 C25 -176.56(16) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C24 C23 C28 C27 -0.8(2) . . . . ?
C22 C23 C28 C27 175.66(15) . . . . ?
C19 C20 C29 O2 65.9(2) . . . . ?
C21 C20 C29 O2 -104.63(18) . . . . ?
C19 C20 C29 C30 -110.10(18) . . . . ?
C21 C20 C29 C30 79.34(19) . . . . ?
O2 C29 C30 C35 178.95(16) . . . . ?
C20 C29 C30 C35 -5.2(2) . . . . ?
O2 C29 C30 C31 -4.0(2) . . . . ?
C20 C29 C30 C31 171.91(14) . . . . ?
C35 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C31 C32 -177.33(15) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C31 C30 C35 C34 -0.2(2) . . . . ?
C29 C30 C35 C34 176.86(15) . . . . ?
