#------------------------------------------------------------------------------
#$Date: 2020-07-04 08:14:11 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243463.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243463
loop_
_publ_author_name
'Twamley, Brendan'
'O'Boyle, Niamh M.'
'Meegan, Mary J.'
_publ_section_title
;
 Azetidin-2-ones: structures of antimitotic compounds based on the
 1-(3,4,5-trimethoxyphenyl)azetidin-2-one core
;
_journal_coeditor_code           ZL2789
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1187
_journal_page_last               1194
_journal_paper_doi               10.1107/S2056989020008555
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C29 H27 N O5'
_chemical_formula_moiety         'C29 H27 N O5'
_chemical_formula_sum            'C29 H27 N O5'
_chemical_formula_weight         469.51
_chemical_name_systematic
4-(4-Methoxyphenyl)-3-(naphthalen-1-yl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.628(3)
_cell_angle_beta                 99.056(4)
_cell_angle_gamma                112.929(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4633(6)
_cell_length_b                   11.3180(6)
_cell_length_c                   11.6008(6)
_cell_measurement_reflns_used    6199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.61
_cell_measurement_theta_min      4.11
_cell_volume                     1172.73(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18268
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.124
_diffrn_reflns_theta_min         4.111
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0598
_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)+(0.1228P)²+0.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                3453
_reflns_number_total             4385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2789sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1172.74(12)
_cod_database_code               2243463
_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   0.826
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O11 0.27184(19) 0.98480(17) 0.56161(14) 0.0318(4) Uani d 1 . .
O O13 0.28619(18) 1.19859(16) 0.49316(14) 0.0318(4) Uani d 1 . .
O O15 0.33384(18) 1.21545(16) 0.27846(14) 0.0310(4) Uani d 1 . .
O O17 0.50893(19) 0.88524(17) 0.04762(15) 0.0335(4) Uani d 1 . .
O O24 -0.05470(18) 0.24692(16) 0.19767(15) 0.0330(4) Uani d 1 . .
N N1 0.4283(2) 0.81934(18) 0.20997(16) 0.0252(4) Uani d 1 . .
C C2 0.4908(2) 0.8174(2) 0.1145(2) 0.0262(5) Uani d 1 . .
C C3 0.5262(2) 0.7014(2) 0.13022(19) 0.0260(5) Uani d 1 . .
H H3 0.465982 0.614244 0.058406 0.031 Uiso calc 1 . .
C C4 0.4548(2) 0.7094(2) 0.2403(2) 0.0265(5) Uani d 1 . .
H H4 0.527251 0.744487 0.323123 0.032 Uiso calc 1 . .
C C5 0.3828(2) 0.9105(2) 0.27668(19) 0.0246(4) Uani d 1 . .
C C6 0.3466(2) 0.8950(2) 0.38390(19) 0.0257(4) Uani d 1 . .
H H6 0.346697 0.821091 0.408594 0.031 Uiso calc 1 . .
C C7 0.3102(2) 0.9898(2) 0.45462(19) 0.0266(5) Uani d 1 . .
C C8 0.3106(2) 1.0983(2) 0.41895(19) 0.0275(5) Uani d 1 . .
C C9 0.3416(2) 1.1088(2) 0.3075(2) 0.0257(4) Uani d 1 . .
C C10 0.3777(2) 1.0147(2) 0.23476(19) 0.0266(5) Uani d 1 . .
H H10 0.398219 1.021108 0.159038 0.032 Uiso calc 1 . .
C C12 0.2438(3) 0.8634(2) 0.5902(2) 0.0333(5) Uani d 1 . .
H H12A 0.171099 0.783988 0.519281 0.050 Uiso calc 1 . .
H H12B 0.207551 0.868452 0.663356 0.050 Uiso calc 1 . .
H H12C 0.333556 0.854173 0.607777 0.050 Uiso calc 1 . .
C C14 0.1374(3) 1.1670(3) 0.4731(3) 0.0387(6) Uani d 1 . .
H H14A 0.092431 1.143801 0.384612 0.058 Uiso calc 1 . .
H H14B 0.128477 1.246329 0.521876 0.058 Uiso calc 1 . .
H H14C 0.088702 1.089081 0.499073 0.058 Uiso calc 1 . .
C C16 0.3114(3) 1.2035(2) 0.1502(2) 0.0307(5) Uani d 1 . .
H H16A 0.227553 1.116488 0.099011 0.046 Uiso calc 1 . .
H H16B 0.397713 1.206794 0.125353 0.046 Uiso calc 1 . .
H H16C 0.293765 1.279194 0.138445 0.046 Uiso calc 1 . .
C C18 0.3190(2) 0.5863(2) 0.22621(19) 0.0257(5) Uani d 1 . .
C C19 0.2062(2) 0.5191(2) 0.11641(19) 0.0267(5) Uani d 1 . .
H H19 0.215837 0.551660 0.048795 0.032 Uiso calc 1 . .
C C20 0.0801(2) 0.4060(2) 0.1029(2) 0.0274(5) Uani d 1 . .
H H20 0.004458 0.361916 0.026919 0.033 Uiso calc 1 . .
C C21 0.0648(2) 0.3571(2) 0.2016(2) 0.0280(5) Uani d 1 . .
C C22 0.1773(3) 0.4226(2) 0.3123(2) 0.0299(5) Uani d 1 . .
H H22 0.167774 0.389856 0.379824 0.036 Uiso calc 1 . .
C C23 0.3029(3) 0.5352(2) 0.3241(2) 0.0290(5) Uani d 1 . .
H H23 0.379153 0.578520 0.399561 0.035 Uiso calc 1 . .
C C25 -0.1770(3) 0.1897(2) 0.0908(2) 0.0376(5) Uani d 1 . .
H H25A -0.152589 0.151104 0.016782 0.056 Uiso calc 1 . .
H H25B -0.203443 0.261295 0.080580 0.056 Uiso calc 1 . .
H H25C -0.258858 0.117424 0.101861 0.056 Uiso calc 1 . .
C C26 0.6851(2) 0.7344(2) 0.16019(19) 0.0280(5) Uani d 1 . .
C C27 0.7848(3) 0.8487(2) 0.1473(2) 0.0310(5) Uani d 1 . .
H H27 0.753751 0.909115 0.122201 0.037 Uiso calc 1 . .
C C28 0.9327(3) 0.8786(3) 0.1706(2) 0.0348(5) Uani d 1 . .
H H28 0.999336 0.957458 0.159343 0.042 Uiso calc 1 . .
C C29 0.9801(3) 0.7948(3) 0.2092(2) 0.0335(5) Uani d 1 . .
H H29 1.079396 0.814681 0.223379 0.040 Uiso calc 1 . .
C C30 0.8821(3) 0.6781(2) 0.2281(2) 0.0313(5) Uani d 1 . .
C C31 0.9306(3) 0.5940(3) 0.2752(2) 0.0359(6) Uani d 1 . .
H H31 1.029853 0.613391 0.290242 0.043 Uiso calc 1 . .
C C32 0.8369(3) 0.4857(3) 0.2994(2) 0.0408(6) Uani d 1 . .
H H32 0.871431 0.431380 0.332242 0.049 Uiso calc 1 . .
C C33 0.6895(3) 0.4547(3) 0.2755(3) 0.0392(6) Uani d 1 . .
H H33 0.624951 0.379803 0.293207 0.047 Uiso calc 1 . .
C C34 0.6376(3) 0.5316(2) 0.2268(2) 0.0347(5) Uani d 1 . .
H H34 0.537114 0.507401 0.208794 0.042 Uiso calc 1 . .
C C35 0.7323(2) 0.6464(2) 0.2033(2) 0.0289(5) Uani d 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O11 C12 . . 117.44(17) ?
C8 O13 C14 . . 113.86(17) ?
C9 O15 C16 . . 116.64(16) ?
C21 O24 C25 . . 116.74(18) ?
C2 N1 C4 . . 95.51(16) ?
C2 N1 C5 . . 133.37(19) ?
C5 N1 C4 . . 129.86(18) ?
O17 C2 N1 . . 131.4(2) ?
O17 C2 C3 . . 136.3(2) ?
N1 C2 C3 . . 92.34(17) ?
C2 C3 H3 . . 111.6 ?
C2 C3 C4 . . 85.48(16) ?
C4 C3 H3 . . 111.6 ?
C26 C3 C2 . . 115.81(18) ?
C26 C3 H3 . . 111.6 ?
C26 C3 C4 . . 118.38(17) ?
N1 C4 C3 . . 86.66(16) ?
N1 C4 H4 . . 112.2 ?
N1 C4 C18 . . 113.86(18) ?
C3 C4 H4 . . 112.2 ?
C18 C4 C3 . . 117.43(17) ?
C18 C4 H4 . . 112.2 ?
C6 C5 N1 . . 118.38(19) ?
C6 C5 C10 . . 122.10(19) ?
C10 C5 N1 . . 119.51(19) ?
C5 C6 H6 . . 120.6 ?
C5 C6 C7 . . 118.7(2) ?
C7 C6 H6 . . 120.6 ?
O11 C7 C6 . . 124.1(2) ?
O11 C7 C8 . . 115.20(19) ?
C8 C7 C6 . . 120.7(2) ?
O13 C8 C7 . . 121.2(2) ?
O13 C8 C9 . . 119.2(2) ?
C7 C8 C9 . . 119.57(19) ?
O15 C9 C8 . . 115.04(18) ?
O15 C9 C10 . . 124.3(2) ?
C10 C9 C8 . . 120.7(2) ?
C5 C10 H10 . . 121.0 ?
C9 C10 C5 . . 118.1(2) ?
C9 C10 H10 . . 121.0 ?
O11 C12 H12A . . 109.5 ?
O11 C12 H12B . . 109.5 ?
O11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O13 C14 H14A . . 109.5 ?
O13 C14 H14B . . 109.5 ?
O13 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O15 C16 H16A . . 109.5 ?
O15 C16 H16B . . 109.5 ?
O15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C19 C18 C4 . . 121.4(2) ?
C19 C18 C23 . . 118.0(2) ?
C23 C18 C4 . . 120.6(2) ?
C18 C19 H19 . . 119.1 ?
C20 C19 C18 . . 121.8(2) ?
C20 C19 H19 . . 119.1 ?
C19 C20 H20 . . 120.2 ?
C19 C20 C21 . . 119.6(2) ?
C21 C20 H20 . . 120.2 ?
O24 C21 C20 . . 124.1(2) ?
O24 C21 C22 . . 116.5(2) ?
C22 C21 C20 . . 119.4(2) ?
C21 C22 H22 . . 119.9 ?
C23 C22 C21 . . 120.2(2) ?
C23 C22 H22 . . 119.9 ?
C18 C23 H23 . . 119.5 ?
C22 C23 C18 . . 121.0(2) ?
C22 C23 H23 . . 119.5 ?
O24 C25 H25A . . 109.5 ?
O24 C25 H25B . . 109.5 ?
O24 C25 H25C . . 109.5 ?
H25A C25 H25B . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C3 . . 120.7(2) ?
C27 C26 C35 . . 119.4(2) ?
C35 C26 C3 . . 119.9(2) ?
C26 C27 H27 . . 119.3 ?
C26 C27 C28 . . 121.5(2) ?
C28 C27 H27 . . 119.3 ?
C27 C28 H28 . . 119.9 ?
C29 C28 C27 . . 120.2(2) ?
C29 C28 H28 . . 119.9 ?
C28 C29 H29 . . 119.8 ?
C28 C29 C30 . . 120.4(2) ?
C30 C29 H29 . . 119.8 ?
C29 C30 C31 . . 121.3(2) ?
C29 C30 C35 . . 119.7(2) ?
C31 C30 C35 . . 119.1(2) ?
C30 C31 H31 . . 119.5 ?
C32 C31 C30 . . 121.0(2) ?
C32 C31 H31 . . 119.5 ?
C31 C32 H32 . . 120.0 ?
C31 C32 C33 . . 120.0(2) ?
C33 C32 H32 . . 120.0 ?
C32 C33 H33 . . 119.6 ?
C34 C33 C32 . . 120.7(3) ?
C34 C33 H33 . . 119.6 ?
C33 C34 H34 . . 119.6 ?
C33 C34 C35 . . 120.8(2) ?
C35 C34 H34 . . 119.6 ?
C30 C35 C26 . . 118.7(2) ?
C34 C35 C26 . . 122.8(2) ?
C34 C35 C30 . . 118.4(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11 C7 . 1.371(3) ?
O11 C12 . 1.426(3) ?
O13 C8 . 1.377(2) ?
O13 C14 . 1.420(3) ?
O15 C9 . 1.360(3) ?
O15 C16 . 1.432(3) ?
O17 C2 . 1.209(3) ?
O24 C21 . 1.363(3) ?
O24 C25 . 1.429(3) ?
N1 C2 . 1.372(3) ?
N1 C4 . 1.486(3) ?
N1 C5 . 1.409(3) ?
C2 C3 . 1.540(3) ?
C3 H3 . 1.0000 ?
C3 C4 . 1.578(3) ?
C3 C26 . 1.514(3) ?
C4 H4 . 1.0000 ?
C4 C18 . 1.502(3) ?
C5 C6 . 1.388(3) ?
C5 C10 . 1.400(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.394(3) ?
C7 C8 . 1.390(3) ?
C8 C9 . 1.404(3) ?
C9 C10 . 1.396(3) ?
C10 H10 . 0.9500 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C18 C19 . 1.390(3) ?
C18 C23 . 1.402(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.387(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.397(3) ?
C21 C22 . 1.396(3) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.386(3) ?
C23 H23 . 0.9500 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 C27 . 1.370(3) ?
C26 C35 . 1.429(3) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.413(3) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.363(4) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.416(4) ?
C30 C31 . 1.420(3) ?
C30 C35 . 1.427(3) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.366(4) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.405(4) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.375(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.416(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O13 2_676 1.00 2.41 3.396(3) 171 n
C10 H10 O17 . 0.95 2.50 3.105(3) 122 n
C16 H16B O17 2_675 0.98 2.53 3.387(3) 146 n
C27 H27 O17 . 0.95 2.46 3.156(3) 131 n
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11 C7 C8 O13 . . . . 5.3(3) ?
O11 C7 C8 C9 . . . . -176.97(19) ?
O13 C8 C9 O15 . . . . -4.7(3) ?
O13 C8 C9 C10 . . . . 175.13(19) ?
O15 C9 C10 C5 . . . . 179.47(19) ?
O17 C2 C3 C4 . . . . 178.8(3) ?
O17 C2 C3 C26 . . . . 59.3(3) ?
O24 C21 C22 C23 . . . . 179.86(19) ?
N1 C2 C3 C4 . . . . -0.65(16) ?
N1 C2 C3 C26 . . . . -120.09(18) ?
N1 C4 C18 C19 . . . . 53.2(3) ?
N1 C4 C18 C23 . . . . -127.1(2) ?
N1 C5 C6 C7 . . . . 176.06(19) ?
N1 C5 C10 C9 . . . . -175.73(19) ?
C2 N1 C4 C3 . . . . -0.68(17) ?
C2 N1 C4 C18 . . . . -119.28(19) ?
C2 N1 C5 C6 . . . . -168.6(2) ?
C2 N1 C5 C10 . . . . 10.3(4) ?
C2 C3 C4 N1 . . . . 0.60(15) ?
C2 C3 C4 C18 . . . . 115.8(2) ?
C2 C3 C26 C27 . . . . -13.3(3) ?
C2 C3 C26 C35 . . . . 166.16(18) ?
C3 C4 C18 C19 . . . . -45.9(3) ?
C3 C4 C18 C23 . . . . 133.8(2) ?
C3 C26 C27 C28 . . . . -177.73(19) ?
C3 C26 C35 C30 . . . . 178.56(17) ?
C3 C26 C35 C34 . . . . -3.8(3) ?
C4 N1 C2 O17 . . . . -178.8(2) ?
C4 N1 C2 C3 . . . . 0.70(17) ?
C4 N1 C5 C6 . . . . -4.7(3) ?
C4 N1 C5 C10 . . . . 174.2(2) ?
C4 C3 C26 C27 . . . . -112.6(2) ?
C4 C3 C26 C35 . . . . 66.8(2) ?
C4 C18 C19 C20 . . . . -179.57(18) ?
C4 C18 C23 C22 . . . . 179.31(19) ?
C5 N1 C2 O17 . . . . -11.1(4) ?
C5 N1 C2 C3 . . . . 168.4(2) ?
C5 N1 C4 C3 . . . . -169.0(2) ?
C5 N1 C4 C18 . . . . 72.4(3) ?
C5 C6 C7 O11 . . . . 179.61(19) ?
C5 C6 C7 C8 . . . . -0.3(3) ?
C6 C5 C10 C9 . . . . 3.1(3) ?
C6 C7 C8 O13 . . . . -174.7(2) ?
C6 C7 C8 C9 . . . . 2.9(3) ?
C7 C8 C9 O15 . . . . 177.54(19) ?
C7 C8 C9 C10 . . . . -2.6(3) ?
C8 C9 C10 C5 . . . . -0.4(3) ?
C10 C5 C6 C7 . . . . -2.8(3) ?
C12 O11 C7 C6 . . . . -11.1(3) ?
C12 O11 C7 C8 . . . . 168.8(2) ?
C14 O13 C8 C7 . . . . -86.9(3) ?
C14 O13 C8 C9 . . . . 95.4(2) ?
C16 O15 C9 C8 . . . . -157.75(19) ?
C16 O15 C9 C10 . . . . 22.4(3) ?
C18 C19 C20 C21 . . . . -0.1(3) ?
C19 C18 C23 C22 . . . . -1.0(3) ?
C19 C20 C21 O24 . . . . 179.90(18) ?
C19 C20 C21 C22 . . . . -0.3(3) ?
C20 C21 C22 C23 . . . . 0.1(3) ?
C21 C22 C23 C18 . . . . 0.6(3) ?
C23 C18 C19 C20 . . . . 0.8(3) ?
C25 O24 C21 C20 . . . . -7.7(3) ?
C25 O24 C21 C22 . . . . 172.53(19) ?
C26 C3 C4 N1 . . . . 117.59(19) ?
C26 C3 C4 C18 . . . . -127.2(2) ?
C26 C27 C28 C29 . . . . -1.3(3) ?
C27 C26 C35 C30 . . . . -1.9(3) ?
C27 C26 C35 C34 . . . . 175.7(2) ?
C27 C28 C29 C30 . . . . -1.0(3) ?
C28 C29 C30 C31 . . . . -176.2(2) ?
C28 C29 C30 C35 . . . . 1.7(3) ?
C29 C30 C31 C32 . . . . 176.6(2) ?
C29 C30 C35 C26 . . . . -0.3(3) ?
C29 C30 C35 C34 . . . . -178.04(19) ?
C30 C31 C32 C33 . . . . 1.1(4) ?
C31 C30 C35 C26 . . . . 177.73(19) ?
C31 C30 C35 C34 . . . . 0.0(3) ?
C31 C32 C33 C34 . . . . 0.6(4) ?
C32 C33 C34 C35 . . . . -2.0(4) ?
C33 C34 C35 C26 . . . . -176.0(2) ?
C33 C34 C35 C30 . . . . 1.7(3) ?
C35 C26 C27 C28 . . . . 2.8(3) ?
C35 C30 C31 C32 . . . . -1.4(3) ?

_cod_database_fobs_code 2243463
