#------------------------------------------------------------------------------
#$Date: 2025-01-16 04:24:26 +0200 (Thu, 16 Jan 2025) $
#$Revision: 297348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249784.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_7249784
loop_
_publ_author_name
'Kajtár, Mihály'
'Király, Sándor Balázs'
'Bényei, Attila'
'Kiss-Szikszai, Attila'
'Kónya-Ábrahám, Anita'
'Horváth, Lilla Borbála'
'Bősze, Szilvia'
'Kotschy, Andras'
'Paczal, Attila'
'Kurtán, Tibor'
_publ_section_title
;
 Knoevenagel-IMHDA and -IMSDA sequences for the synthesis of chiral
 condensed O,N-, S,N- and N-heterocycles
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              1230
_journal_page_last               1248
_journal_paper_doi               10.1039/D4RA08353A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C27 H23 N3 O4, C3 H6 O '
_chemical_formula_sum            'C30 H29 N3 O5'
_chemical_formula_weight         511.56
_chemical_name_common            'Kurtan KM62'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-11-07 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.998(2)
_cell_angle_beta                 94.577(2)
_cell_angle_gamma                111.265(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9366(4)
_cell_length_b                   10.1419(4)
_cell_length_c                   14.5001(6)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    299.(2)
_cell_measurement_theta_max      19.3260
_cell_measurement_theta_min      2.1637
_cell_volume                     1339.43(10)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'WinGX, PublCIF'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33353
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0522
_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)+(0.0676P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             5081
_reflns_threshold_expression     'I > 2σ(I)'
_publcif_datablock.id            {5d399389-27ed-44b7-8355-1963f2033ff5}
_cod_data_source_file            d4ra08353a2.cif
_cod_data_source_block           2ai
_cod_database_code               7249784
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_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3043(2) 0.87029(18) 0.83207(12) 0.0355(4) Uani d . . . 1 . .
C C2 0.36673(19) 0.83595(18) 0.75791(12) 0.0344(4) Uani d . . . 1 . .
C C4 0.5144(2) 1.08255(17) 0.76109(13) 0.0362(4) Uani d . . . 1 . .
H H4 0.587312 1.092632 0.813910 0.043000 Uiso calc U . R 1 . .
C C5 0.4404(2) 1.2730(2) 0.84816(15) 0.0479(5) Uani d . . . 1 . .
H H5A 0.520616 1.290825 0.896870 0.057000 Uiso calc U . R 1 . .
H H5B 0.475021 1.339345 0.804565 0.057000 Uiso calc U . R 1 . .
C C4A 0.3914(2) 1.12035(18) 0.79686(12) 0.0371(4) Uani d . . . 1 . .
H H4A 0.319049 1.107853 0.743145 0.045000 Uiso calc U . R 1 . .
C C7 0.0661(3) 1.2210(3) 0.90735(15) 0.0574(6) Uani d . . . 1 . .
H H7 0.074694 1.315876 0.921470 0.069000 Uiso calc U . R 1 . .
C C6A 0.1901(2) 1.1912(2) 0.89042(13) 0.0453(5) Uani d . . . 1 . .
C C8 -0.0671(3) 1.1136(3) 0.90353(15) 0.0577(6) Uani d . . . 1 . .
H H8 -0.148259 1.135436 0.914349 0.069000 Uiso calc U . R 1 . .
C C9 -0.0805(2) 0.9722(2) 0.88349(14) 0.0488(5) Uani d . . . 1 . .
C C10 0.0418(2) 0.9385(2) 0.87037(13) 0.0428(5) Uani d . . . 1 . .
H H10 0.031704 0.843003 0.858049 0.051000 Uiso calc U . R 1 . .
C C11 0.2422(2) 0.76541(19) 0.88974(13) 0.0407(4) Uani d . . . 1 . .
C C10A 0.1762(2) 1.0447(2) 0.87547(12) 0.0396(4) Uani d . . . 1 . .
C C10B 0.3167(2) 1.02159(18) 0.86495(12) 0.0363(4) Uani d . . . 1 . .
H H10B 0.378118 1.055539 0.925945 0.044000 Uiso calc U . R 1 . .
C C12 0.3473(2) 0.68847(18) 0.71664(12) 0.0363(4) Uani d . . . 1 . .
C C13 0.4661(2) 0.6567(2) 0.69411(15) 0.0483(5) Uani d . . . 1 . .
H H13 0.558763 0.728381 0.704709 0.058000 Uiso calc U . R 1 . .
C C14 0.4471(3) 0.5180(3) 0.65574(17) 0.0635(6) Uani d . . . 1 . .
H H14 0.527222 0.496963 0.640783 0.076000 Uiso calc U . R 1 . .
C C15 0.3103(3) 0.4113(2) 0.63969(17) 0.0658(7) Uani d . . . 1 . .
H H15 0.298105 0.318207 0.614661 0.079000 Uiso calc U . R 1 . .
C C16 0.1923(3) 0.4425(2) 0.66063(17) 0.0641(7) Uani d . . . 1 . .
H H16 0.099606 0.370789 0.649094 0.077000 Uiso calc U . R 1 . .
C C17 0.2106(2) 0.5806(2) 0.69893(15) 0.0487(5) Uani d . . . 1 . .
H H17 0.129797 0.601106 0.712928 0.058000 Uiso calc U . R 1 . .
C C18 0.5862(2) 1.17382(19) 0.69066(13) 0.0396(4) Uani d . . . 1 . .
C C19 0.7112(2) 1.2966(2) 0.71971(14) 0.0434(5) Uani d . . . 1 . .
C C20 0.7748(2) 1.3832(2) 0.65573(17) 0.0558(6) Uani d . . . 1 . .
H H20 0.857980 1.465419 0.675295 0.067000 Uiso calc U . R 1 . .
C C21 0.7136(3) 1.3465(3) 0.56248(17) 0.0633(7) Uani d . . . 1 . .
H H21 0.757168 1.403592 0.519288 0.076000 Uiso calc U . R 1 . .
C C22 0.5900(3) 1.2272(3) 0.53332(16) 0.0641(7) Uani d . . . 1 . .
H H22 0.549072 1.203837 0.470701 0.077000 Uiso calc U . R 1 . .
C C23 0.5260(3) 1.1413(2) 0.59716(14) 0.0519(5) Uani d . . . 1 . .
H H23 0.441452 1.060511 0.577149 0.062000 Uiso calc U . R 1 . .
C C25 0.8799(3) 1.4533(2) 0.84990(18) 0.0624(6) Uani d . . . 1 . .
H H25A 0.899133 1.460594 0.916651 0.094000 Uiso calc U . R 1 . .
H H25B 0.856151 1.532890 0.835618 0.094000 Uiso calc U . R 1 . .
H H25C 0.964727 1.454266 0.822161 0.094000 Uiso calc U . R 1 . .
C C26 0.3399(3) 1.4481(2) 0.91265(18) 0.0680(7) Uani d . . . 1 . .
H H26A 0.312633 1.465254 0.973687 0.102000 Uiso calc U . R 1 . .
H H26B 0.279158 1.469897 0.866895 0.102000 Uiso calc U . R 1 . .
H H26C 0.439965 1.508066 0.912283 0.102000 Uiso calc U . R 1 . .
C C51 -0.1526(5) -0.0035(6) 0.6240(4) 0.1507(18) Uani d . . . 1 . .
H H51A -0.237079 -0.079497 0.589231 0.226000 Uiso calc U . R 1 . .
H H51B -0.139211 0.083781 0.599809 0.226000 Uiso calc U . R 1 . .
H H51C -0.165922 0.009280 0.688908 0.226000 Uiso calc U . R 1 . .
C C52 -0.0238(4) -0.0401(4) 0.6151(2) 0.0938(10) Uani d . . . 1 . .
C C53 -0.0398(7) -0.1879(5) 0.6088(3) 0.179(3) Uani d . . . 1 . .
H H53A -0.113963 -0.244856 0.557874 0.269000 Uiso calc U . R 1 . .
H H53B -0.067162 -0.221040 0.666344 0.269000 Uiso calc U . R 1 . .
H H53C 0.050917 -0.196486 0.597904 0.269000 Uiso calc U . R 1 . .
N N6 0.3215(2) 1.29782(17) 0.88999(12) 0.0514(5) Uani d . . . 1 . .
N N27 -0.2202(2) 0.8594(2) 0.87797(13) 0.0616(5) Uani d . . . 1 . .
N N29 0.1942(2) 0.68875(19) 0.94080(13) 0.0584(5) Uani d . . . 1 . .
O O3 0.45459(14) 0.93504(12) 0.71265(9) 0.0394(3) Uani d . . . 1 . .
O O24 0.76120(16) 1.32340(15) 0.81337(10) 0.0545(4) Uani d . . . 1 . .
O O28 -0.2320(2) 0.7346(2) 0.85630(17) 0.0889(6) Uani d . . . 1 . .
O O29 -0.32618(19) 0.8902(2) 0.89516(13) 0.0822(6) Uani d . . . 1 . .
O O51 0.0907(3) 0.0539(4) 0.6134(2) 0.1442(11) 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 0.0033 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C11 . . 119.41(15) ?
C2 C1 C10B . . 122.34(15) ?
C11 C1 C10B . . 117.65(15) ?
O3 C2 C1 . . 122.92(15) ?
O3 C2 C12 . . 112.08(14) ?
C1 C2 C12 . . 125.00(16) ?
O3 C4 C18 . . 106.42(14) ?
O3 C4 C4A . . 108.71(14) ?
C18 C4 C4A . . 112.48(14) ?
O3 C4 H4 . . 109.700000 ?
C18 C4 H4 . . 109.700000 ?
C4A C4 H4 . . 109.700000 ?
N6 C5 C4A . . 111.05(17) ?
N6 C5 H5A . . 109.400000 ?
C4A C5 H5A . . 109.400000 ?
N6 C5 H5B . . 109.400000 ?
C4A C5 H5B . . 109.400000 ?
H5A C5 H5B . . 108.000000 ?
C5 C4A C4 . . 113.62(16) ?
C5 C4A C10B . . 106.85(14) ?
C4 C4A C10B . . 111.16(14) ?
C5 C4A H4A . . 108.400000 ?
C4 C4A H4A . . 108.400000 ?
C10B C4A H4A . . 108.400000 ?
C8 C7 C6A . . 121.5(2) ?
C8 C7 H7 . . 119.300000 ?
C6A C7 H7 . . 119.300000 ?
N6 C6A C7 . . 121.62(18) ?
N6 C6A C10A . . 120.19(18) ?
C7 C6A C10A . . 118.2(2) ?
C7 C8 C9 . . 119.6(2) ?
C7 C8 H8 . . 120.200000 ?
C9 C8 H8 . . 120.200000 ?
C8 C9 C10 . . 120.5(2) ?
C8 C9 N27 . . 119.74(19) ?
C10 C9 N27 . . 119.76(19) ?
C10A C10 C9 . . 120.63(19) ?
C10A C10 H10 . . 119.700000 ?
C9 C10 H10 . . 119.700000 ?
N29 C11 C1 . . 175.4(2) ?
C10 C10A C6A . . 119.45(18) ?
C10 C10A C10B . . 125.43(16) ?
C6A C10A C10B . . 115.11(17) ?
C1 C10B C10A . . 117.02(16) ?
C1 C10B C4A . . 110.46(14) ?
C10A C10B C4A . . 105.46(14) ?
C1 C10B H10B . . 107.900000 ?
C10A C10B H10B . . 107.900000 ?
C4A C10B H10B . . 107.900000 ?
C17 C12 C13 . . 118.87(17) ?
C17 C12 C2 . . 120.69(17) ?
C13 C12 C2 . . 120.43(17) ?
C12 C13 C14 . . 120.1(2) ?
C12 C13 H13 . . 119.900000 ?
C14 C13 H13 . . 119.900000 ?
C15 C14 C13 . . 120.3(2) ?
C15 C14 H14 . . 119.900000 ?
C13 C14 H14 . . 119.900000 ?
C16 C15 C14 . . 119.9(2) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C17 . . 120.1(2) ?
C15 C16 H16 . . 120.000000 ?
C17 C16 H16 . . 120.000000 ?
C12 C17 C16 . . 120.8(2) ?
C12 C17 H17 . . 119.600000 ?
C16 C17 H17 . . 119.600000 ?
C23 C18 C19 . . 118.77(17) ?
C23 C18 C4 . . 121.05(17) ?
C19 C18 C4 . . 120.12(17) ?
O24 C19 C20 . . 124.51(19) ?
O24 C19 C18 . . 115.20(16) ?
C20 C19 C18 . . 120.3(2) ?
C21 C20 C19 . . 119.6(2) ?
C21 C20 H20 . . 120.200000 ?
C19 C20 H20 . . 120.200000 ?
C22 C21 C20 . . 120.6(2) ?
C22 C21 H21 . . 119.700000 ?
C20 C21 H21 . . 119.700000 ?
C21 C22 C23 . . 119.8(2) ?
C21 C22 H22 . . 120.100000 ?
C23 C22 H22 . . 120.100000 ?
C22 C23 C18 . . 120.9(2) ?
C22 C23 H23 . . 119.600000 ?
C18 C23 H23 . . 119.600000 ?
O24 C25 H25A . . 109.500000 ?
O24 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
O24 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
N6 C26 H26A . . 109.500000 ?
N6 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
N6 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C52 C51 H51A . . 109.500000 ?
C52 C51 H51B . . 109.500000 ?
H51A C51 H51B . . 109.500000 ?
C52 C51 H51C . . 109.500000 ?
H51A C51 H51C . . 109.500000 ?
H51B C51 H51C . . 109.500000 ?
O51 C52 C53 . . 122.4(5) ?
O51 C52 C51 . . 118.8(4) ?
C53 C52 C51 . . 118.8(4) ?
C52 C53 H53A . . 109.500000 ?
C52 C53 H53B . . 109.500000 ?
H53A C53 H53B . . 109.500000 ?
C52 C53 H53C . . 109.500000 ?
H53A C53 H53C . . 109.500000 ?
H53B C53 H53C . . 109.500000 ?
C6A N6 C5 . . 122.80(15) ?
C6A N6 C26 . . 120.72(19) ?
C5 N6 C26 . . 115.13(18) ?
O28 N27 O29 . . 121.6(2) ?
O28 N27 C9 . . 119.22(19) ?
O29 N27 C9 . . 119.2(2) ?
C2 O3 C4 . . 116.88(13) ?
C19 O24 C25 . . 118.54(16) ?
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
C1 C2 . 1.354(2) ?
C1 C11 . 1.426(2) ?
C1 C10B . 1.507(2) ?
C2 O3 . 1.348(2) ?
C2 C12 . 1.479(2) ?
C4 O3 . 1.455(2) ?
C4 C18 . 1.509(2) ?
C4 C4A . 1.517(2) ?
C4 H4 . 0.980000 ?
C5 N6 . 1.456(3) ?
C5 C4A . 1.517(2) ?
C5 H5A . 0.970000 ?
C5 H5B . 0.970000 ?
C4A C10B . 1.532(2) ?
C4A H4A . 0.980000 ?
C7 C8 . 1.367(3) ?
C7 C6A . 1.404(3) ?
C7 H7 . 0.930000 ?
C6A N6 . 1.361(3) ?
C6A C10A . 1.429(3) ?
C8 C9 . 1.383(3) ?
C8 H8 . 0.930000 ?
C9 C10 . 1.397(3) ?
C9 N27 . 1.432(3) ?
C10 C10A . 1.368(3) ?
C10 H10 . 0.930000 ?
C11 N29 . 1.144(2) ?
C10A C10B . 1.513(3) ?
C10B H10B . 0.980000 ?
C12 C17 . 1.381(3) ?
C12 C13 . 1.384(3) ?
C13 C14 . 1.387(3) ?
C13 H13 . 0.930000 ?
C14 C15 . 1.376(4) ?
C14 H14 . 0.930000 ?
C15 C16 . 1.367(4) ?
C15 H15 . 0.930000 ?
C16 C17 . 1.383(3) ?
C16 H16 . 0.930000 ?
C17 H17 . 0.930000 ?
C18 C23 . 1.387(3) ?
C18 C19 . 1.392(3) ?
C19 O24 . 1.367(2) ?
C19 C20 . 1.386(3) ?
C20 C21 . 1.385(3) ?
C20 H20 . 0.930000 ?
C21 C22 . 1.366(4) ?
C21 H21 . 0.930000 ?
C22 C23 . 1.382(3) ?
C22 H22 . 0.930000 ?
C23 H23 . 0.930000 ?
C25 O24 . 1.418(3) ?
C25 H25A . 0.960000 ?
C25 H25B . 0.960000 ?
C25 H25C . 0.960000 ?
C26 N6 . 1.460(2) ?
C26 H26A . 0.960000 ?
C26 H26B . 0.960000 ?
C26 H26C . 0.960000 ?
C51 C52 . 1.468(6) ?
C51 H51A . 0.960000 ?
C51 H51B . 0.960000 ?
C51 H51C . 0.960000 ?
C52 O51 . 1.194(4) ?
C52 C53 . 1.440(5) ?
C53 H53A . 0.960000 ?
C53 H53B . 0.960000 ?
C53 H53C . 0.960000 ?
N27 O28 . 1.226(3) ?
N27 O29 . 1.236(2) ?
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
C25 H25B O28 1_665 0.96 2.50 3.412(3) 159.2 ?
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
C11 C1 C2 O3 . . . . -165.15(17) ?
C10B C1 C2 O3 . . . . 5.7(3) ?
C11 C1 C2 C12 . . . . 15.2(3) ?
C10B C1 C2 C12 . . . . -173.94(17) ?
N6 C5 C4A C4 . . . . -173.46(15) ?
N6 C5 C4A C10B . . . . -50.5(2) ?
O3 C4 C4A C5 . . . . -179.46(14) ?
C18 C4 C4A C5 . . . . -61.9(2) ?
O3 C4 C4A C10B . . . . 59.98(19) ?
C18 C4 C4A C10B . . . . 177.57(15) ?
C8 C7 C6A N6 . . . . 177.0(2) ?
C8 C7 C6A C10A . . . . -4.4(3) ?
C6A C7 C8 C9 . . . . 0.6(3) ?
C7 C8 C9 C10 . . . . 2.2(3) ?
C7 C8 C9 N27 . . . . -179.01(19) ?
C8 C9 C10 C10A . . . . -1.2(3) ?
N27 C9 C10 C10A . . . . -179.93(17) ?
C9 C10 C10A C6A . . . . -2.7(3) ?
C9 C10 C10A C10B . . . . 178.39(17) ?
N6 C6A C10A C10 . . . . -176.00(17) ?
C7 C6A C10A C10 . . . . 5.3(3) ?
N6 C6A C10A C10B . . . . 3.0(3) ?
C7 C6A C10A C10B . . . . -175.61(17) ?
C2 C1 C10B C10A . . . . 127.21(19) ?
C11 C1 C10B C10A . . . . -61.8(2) ?
C2 C1 C10B C4A . . . . 6.6(3) ?
C11 C1 C10B C4A . . . . 177.59(17) ?
C10 C10A C10B C1 . . . . 9.6(3) ?
C6A C10A C10B C1 . . . . -169.36(16) ?
C10 C10A C10B C4A . . . . 132.86(18) ?
C6A C10A C10B C4A . . . . -46.1(2) ?
C5 C4A C10B C1 . . . . -163.22(16) ?
C4 C4A C10B C1 . . . . -38.7(2) ?
C5 C4A C10B C10A . . . . 69.46(19) ?
C4 C4A C10B C10A . . . . -166.06(15) ?
O3 C2 C12 C17 . . . . -133.82(18) ?
C1 C2 C12 C17 . . . . 45.9(3) ?
O3 C2 C12 C13 . . . . 45.4(2) ?
C1 C2 C12 C13 . . . . -134.9(2) ?
C17 C12 C13 C14 . . . . -1.0(3) ?
C2 C12 C13 C14 . . . . 179.77(19) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
C13 C14 C15 C16 . . . . 0.8(4) ?
C14 C15 C16 C17 . . . . -0.8(4) ?
C13 C12 C17 C16 . . . . 1.0(3) ?
C2 C12 C17 C16 . . . . -179.78(19) ?
C15 C16 C17 C12 . . . . -0.1(3) ?
O3 C4 C18 C23 . . . . 36.8(2) ?
C4A C4 C18 C23 . . . . -82.1(2) ?
O3 C4 C18 C19 . . . . -146.08(17) ?
C4A C4 C18 C19 . . . . 95.0(2) ?
C23 C18 C19 O24 . . . . 178.16(17) ?
C4 C18 C19 O24 . . . . 1.0(3) ?
C23 C18 C19 C20 . . . . -0.8(3) ?
C4 C18 C19 C20 . . . . -177.95(18) ?
O24 C19 C20 C21 . . . . -179.2(2) ?
C18 C19 C20 C21 . . . . -0.3(3) ?
C19 C20 C21 C22 . . . . 1.1(4) ?
C20 C21 C22 C23 . . . . -0.7(4) ?
C21 C22 C23 C18 . . . . -0.5(4) ?
C19 C18 C23 C22 . . . . 1.2(3) ?
C4 C18 C23 C22 . . . . 178.33(19) ?
C7 C6A N6 C5 . . . . -162.51(19) ?
C10A C6A N6 C5 . . . . 18.9(3) ?
C7 C6A N6 C26 . . . . 3.6(3) ?
C10A C6A N6 C26 . . . . -175.01(18) ?
C4A C5 N6 C6A . . . . 6.7(3) ?
C4A C5 N6 C26 . . . . -160.11(18) ?
C8 C9 N27 O28 . . . . 177.0(2) ?
C10 C9 N27 O28 . . . . -4.2(3) ?
C8 C9 N27 O29 . . . . -3.0(3) ?
C10 C9 N27 O29 . . . . 175.74(19) ?
C1 C2 O3 C4 . . . . 17.0(3) ?
C12 C2 O3 C4 . . . . -163.31(15) ?
C18 C4 O3 C2 . . . . -170.65(15) ?
C4A C4 O3 C2 . . . . -49.27(19) ?
C20 C19 O24 C25 . . . . 4.7(3) ?
C18 C19 O24 C25 . . . . -174.22(18) ?
