#------------------------------------------------------------------------------
#$Date: 2021-08-07 07:20:04 +0300 (Sat, 07 Aug 2021) $
#$Revision: 267986 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/24/2022411.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_2022411
loop_
_publ_author_name
'Romo, Pablo E.'
'Quiroga, Jairo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Synthesis and spectroscopic and structural characterization of
 spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar
 cycloadditions between isatins, pipecolic acid and an electron-deficient
 alkene
;
_journal_coeditor_code           KY3207
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229621007142
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C29 H34 N2 O4'
_chemical_formula_moiety         'C29 H34 N2 O4'
_chemical_formula_sum            'C29 H34 N2 O4'
_chemical_formula_weight         474.58
_chemical_name_systematic
'(1'SR,2'SR,3RS,8a'RS)-2'-Benzoyl-1-hexyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'H-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.2150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0442(4)
_cell_length_b                   17.4707(6)
_cell_length_c                   13.0081(4)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.182
_cell_volume                     2509.89(15)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24313
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.182
_diffrn_source
'INCOATEC high brilliance microfocus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0428
_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)+(0.0368P)²+0.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4619
_reflns_number_total             5765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3207sup1.cif
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022411
_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   0.981
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N N11 0.22287(10) 0.48035(7) 0.18134(8) 0.0148(2) Uani d 1 . .
C C12 0.32622(12) 0.49126(8) 0.23582(9) 0.0129(3) Uani d 1 . .
O O12 0.36289(9) 0.55415(5) 0.26592(7) 0.0164(2) Uani d 1 . .
C C13 0.39048(11) 0.41293(7) 0.25035(10) 0.0118(3) Uani d 1 . .
C C13A 0.30516(11) 0.35997(8) 0.19371(10) 0.0136(3) Uani d 1 . .
C C14 0.31398(12) 0.28250(8) 0.17408(10) 0.0173(3) Uani d 1 . .
H H14 0.3824 0.2541 0.1969 0.021 Uiso calc 1 . .
C C15 0.21988(13) 0.24655(9) 0.11982(11) 0.0215(3) Uani d 1 . .
H H15 0.2235 0.1931 0.1069 0.026 Uiso calc 1 . .
C C16 0.12169(13) 0.28869(9) 0.08490(11) 0.0238(3) Uani d 1 . .
H H16 0.0585 0.2635 0.0486 0.029 Uiso calc 1 . .
C C17 0.11376(13) 0.36756(9) 0.10203(11) 0.0210(3) Uani d 1 . .
H H17 0.0468 0.3965 0.0773 0.025 Uiso calc 1 . .
C C17A 0.20708(12) 0.40190(8) 0.15632(10) 0.0149(3) Uani d 1 . .
C C21 0.55038(11) 0.39258(7) 0.37985(10) 0.0120(3) Uani d 1 . .
H H21 0.5733 0.3375 0.3719 0.014 Uiso calc 1 . .
C C22 0.41156(11) 0.39777(7) 0.36885(9) 0.0112(3) Uani d 1 . .
H H22 0.3819 0.4430 0.4087 0.013 Uiso calc 1 . .
N N24 0.51257(9) 0.40998(6) 0.20792(8) 0.0126(2) Uani d 1 . .
C C25 0.52881(12) 0.44460(9) 0.10668(10) 0.0172(3) Uani d 1 . .
H H25A 0.5194 0.5008 0.1114 0.021 Uiso calc 1 . .
H H25B 0.4669 0.4248 0.0583 0.021 Uiso calc 1 . .
C C26 0.65518(12) 0.42485(9) 0.06784(10) 0.0200(3) Uani d 1 . .
H H26A 0.6692 0.4504 0.0010 0.024 Uiso calc 1 . .
H H26B 0.6615 0.3689 0.0572 0.024 Uiso calc 1 . .
C C27 0.75124(12) 0.45069(9) 0.14523(11) 0.0200(3) Uani d 1 . .
H H27A 0.7505 0.5072 0.1504 0.024 Uiso calc 1 . .
H H27B 0.8323 0.4347 0.1210 0.024 Uiso calc 1 . .
C C28 0.72742(12) 0.41587(8) 0.25140(10) 0.0163(3) Uani d 1 . .
H H28A 0.7371 0.3596 0.2482 0.020 Uiso calc 1 . .
H H28B 0.7868 0.4362 0.3016 0.020 Uiso calc 1 . .
C C28A 0.59937(11) 0.43555(8) 0.28612(9) 0.0122(3) Uani d 1 . .
H H18C 0.5917 0.4920 0.2968 0.015 Uiso calc 1 . .
C C111 0.13937(12) 0.54202(8) 0.15437(10) 0.0177(3) Uani d 1 . .
H H11A 0.1002 0.5298 0.0878 0.021 Uiso calc 1 . .
H H11B 0.1860 0.5899 0.1453 0.021 Uiso calc 1 . .
C C112 0.04138(12) 0.55524(8) 0.23478(11) 0.0178(3) Uani d 1 . .
H H11C 0.0792 0.5723 0.3000 0.021 Uiso calc 1 . .
H H11D -0.0019 0.5067 0.2481 0.021 Uiso calc 1 . .
C C113 -0.04843(12) 0.61569(8) 0.19747(11) 0.0175(3) Uani d 1 . .
H H11E -0.0890 0.5966 0.1345 0.021 Uiso calc 1 . .
H H11F -0.0031 0.6625 0.1788 0.021 Uiso calc 1 . .
C C114 -0.14507(13) 0.63668(8) 0.27627(11) 0.0191(3) Uani d 1 . .
H H11G -0.1825 0.5892 0.3029 0.023 Uiso calc 1 . .
H H11H -0.1063 0.6635 0.3348 0.023 Uiso calc 1 . .
C C115 -0.24331(13) 0.68768(9) 0.23080(12) 0.0231(3) Uani d 1 . .
H H11I -0.2861 0.6592 0.1758 0.028 Uiso calc 1 . .
H H11J -0.2048 0.7330 0.1990 0.028 Uiso calc 1 . .
C C116 -0.33563(14) 0.71456(9) 0.30990(12) 0.0273(3) Uani d 1 . .
H H11K -0.3758 0.6700 0.3404 0.041 Uiso calc 1 . .
H H11L -0.3961 0.7471 0.2762 0.041 Uiso calc 1 . .
H H11M -0.2943 0.7438 0.3639 0.041 Uiso calc 1 . .
C C211 0.60196(12) 0.41976(7) 0.48092(10) 0.0126(3) Uani d 1 . .
O O211 0.70490(8) 0.44278(6) 0.49134(7) 0.0193(2) Uani d 1 . .
O O212 0.52409(8) 0.41326(6) 0.55863(7) 0.0159(2) Uani d 1 . .
H H212 0.5642(15) 0.4242(10) 0.6185(14) 0.024 Uiso d 1 . .
C C227 0.34460(12) 0.32642(8) 0.40512(9) 0.0124(3) Uani d 1 . .
O O227 0.39880(8) 0.26668(5) 0.42060(7) 0.0170(2) Uani d 1 . .
C C221 0.20965(12) 0.33008(8) 0.41731(10) 0.0141(3) Uani d 1 . .
C C222 0.14638(13) 0.26082(9) 0.41690(12) 0.0214(3) Uani d 1 . .
H H222 0.1892 0.2141 0.4087 0.026 Uiso calc 1 . .
C C223 0.02173(14) 0.25984(9) 0.42841(13) 0.0270(3) Uani d 1 . .
H H223 -0.0206 0.2125 0.4284 0.032 Uiso calc 1 . .
C C224 -0.04133(13) 0.32800(9) 0.43998(12) 0.0240(3) Uani d 1 . .
H H224 -0.1268 0.3273 0.4479 0.029 Uiso calc 1 . .
C C225 0.02029(13) 0.39690(9) 0.43991(11) 0.0202(3) Uani d 1 . .
H H225 -0.0232 0.4434 0.4476 0.024 Uiso calc 1 . .
C C226 0.14587(12) 0.39867(8) 0.42859(10) 0.0162(3) Uani d 1 . .
H H226 0.1877 0.4462 0.4285 0.019 Uiso calc 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
C12 N11 C17A . . 111.00(11) ?
C12 N11 C111 . . 123.51(12) ?
C17A N11 C111 . . 125.48(11) ?
O12 C12 N11 . . 124.47(12) ?
O12 C12 C13 . . 126.63(11) ?
N11 C12 C13 . . 108.88(11) ?
N24 C13 C13A . . 111.67(10) ?
N24 C13 C12 . . 114.04(10) ?
C13A C13 C12 . . 101.33(10) ?
N24 C13 C22 . . 103.29(9) ?
C13A C13 C22 . . 117.54(11) ?
C12 C13 C22 . . 109.40(10) ?
C14 C13A C17A . . 120.39(12) ?
C14 C13A C13 . . 130.27(12) ?
C17A C13A C13 . . 109.32(12) ?
C13A C14 C15 . . 118.65(13) ?
C13A C14 H14 . . 120.7 ?
C15 C14 H14 . . 120.7 ?
C16 C15 C14 . . 120.29(14) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C17 . . 121.37(13) ?
C15 C16 H16 . . 119.3 ?
C17 C16 H16 . . 119.3 ?
C17A C17 C16 . . 117.48(13) ?
C17A C17 H17 . . 121.3 ?
C16 C17 H17 . . 121.3 ?
C17 C17A C13A . . 121.77(13) ?
C17 C17A N11 . . 128.78(13) ?
C13A C17A N11 . . 109.44(11) ?
C211 C21 C28A . . 113.97(11) ?
C211 C21 C22 . . 115.77(11) ?
C28A C21 C22 . . 104.56(10) ?
C211 C21 H21 . . 107.4 ?
C28A C21 H21 . . 107.4 ?
C22 C21 H21 . . 107.4 ?
C227 C22 C21 . . 113.98(11) ?
C227 C22 C13 . . 111.65(10) ?
C21 C22 C13 . . 104.07(10) ?
C227 C22 H22 . . 109.0 ?
C21 C22 H22 . . 109.0 ?
C13 C22 H22 . . 109.0 ?
C13 N24 C25 . . 116.29(10) ?
C13 N24 C28A . . 109.25(10) ?
C25 N24 C28A . . 114.68(10) ?
N24 C25 C26 . . 108.69(11) ?
N24 C25 H25A . . 110.0 ?
C26 C25 H25A . . 110.0 ?
N24 C25 H25B . . 110.0 ?
C26 C25 H25B . . 110.0 ?
H25A C25 H25B . . 108.3 ?
C25 C26 C27 . . 110.42(11) ?
C25 C26 H26A . . 109.6 ?
C27 C26 H26A . . 109.6 ?
C25 C26 H26B . . 109.6 ?
C27 C26 H26B . . 109.6 ?
H26A C26 H26B . . 108.1 ?
C26 C27 C28 . . 110.81(11) ?
C26 C27 H27A . . 109.5 ?
C28 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.1 ?
C28A C28 C27 . . 109.86(11) ?
C28A C28 H28A . . 109.7 ?
C27 C28 H28A . . 109.7 ?
C28A C28 H28B . . 109.7 ?
C27 C28 H28B . . 109.7 ?
H28A C28 H28B . . 108.2 ?
N24 C28A C28 . . 109.31(10) ?
N24 C28A C21 . . 99.85(10) ?
C28 C28A C21 . . 117.11(11) ?
N24 C28A H18C . . 110.0 ?
C28 C28A H18C . . 110.0 ?
C21 C28A H18C . . 110.0 ?
N11 C111 C112 . . 113.33(11) ?
N11 C111 H11A . . 108.9 ?
C112 C111 H11A . . 108.9 ?
N11 C111 H11B . . 108.9 ?
C112 C111 H11B . . 108.9 ?
H11A C111 H11B . . 107.7 ?
C111 C112 C113 . . 110.39(11) ?
C111 C112 H11C . . 109.6 ?
C113 C112 H11C . . 109.6 ?
C111 C112 H11D . . 109.6 ?
C113 C112 H11D . . 109.6 ?
H11C C112 H11D . . 108.1 ?
C112 C113 C114 . . 114.05(11) ?
C112 C113 H11E . . 108.7 ?
C114 C113 H11E . . 108.7 ?
C112 C113 H11F . . 108.7 ?
C114 C113 H11F . . 108.7 ?
H11E C113 H11F . . 107.6 ?
C115 C114 C113 . . 112.26(12) ?
C115 C114 H11G . . 109.2 ?
C113 C114 H11G . . 109.2 ?
C115 C114 H11H . . 109.2 ?
C113 C114 H11H . . 109.2 ?
H11G C114 H11H . . 107.9 ?
C114 C115 C116 . . 113.29(12) ?
C114 C115 H11I . . 108.9 ?
C116 C115 H11I . . 108.9 ?
C114 C115 H11J . . 108.9 ?
C116 C115 H11J . . 108.9 ?
H11I C115 H11J . . 107.7 ?
C115 C116 H11K . . 109.5 ?
C115 C116 H11L . . 109.5 ?
H11K C116 H11L . . 109.5 ?
C115 C116 H11M . . 109.5 ?
H11K C116 H11M . . 109.5 ?
H11L C116 H11M . . 109.5 ?
O211 C211 O212 . . 123.36(12) ?
O211 C211 C21 . . 123.56(12) ?
O212 C211 C21 . . 113.04(11) ?
C211 O212 H212 . . 108.4(11) ?
O227 C227 C221 . . 120.41(12) ?
O227 C227 C22 . . 120.81(12) ?
C221 C227 C22 . . 118.73(11) ?
C222 C221 C226 . . 119.37(12) ?
C222 C221 C227 . . 117.35(12) ?
C226 C221 C227 . . 123.28(12) ?
C223 C222 C221 . . 120.49(14) ?
C223 C222 H222 . . 119.8 ?
C221 C222 H222 . . 119.8 ?
C222 C223 C224 . . 120.02(14) ?
C222 C223 H223 . . 120.0 ?
C224 C223 H223 . . 120.0 ?
C225 C224 C223 . . 119.97(13) ?
C225 C224 H224 . . 120.0 ?
C223 C224 H224 . . 120.0 ?
C224 C225 C226 . . 120.57(14) ?
C224 C225 H225 . . 119.7 ?
C226 C225 H225 . . 119.7 ?
C225 C226 C221 . . 119.57(13) ?
C225 C226 H226 . . 120.2 ?
C221 C226 H226 . . 120.2 ?
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
N11 C12 . 1.3547(17) ?
N11 C17A . 1.4194(18) ?
N11 C111 . 1.4601(17) ?
C12 O12 . 1.2343(16) ?
C12 C13 . 1.5527(18) ?
C13 N24 . 1.4599(16) ?
C13 C13A . 1.5106(17) ?
C13 C22 . 1.5804(17) ?
C13A C14 . 1.381(2) ?
C13A C17A . 1.3938(19) ?
C14 C15 . 1.4025(19) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.386(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.399(2) ?
C16 H16 . 0.9500 ?
C17 C17A . 1.3839(19) ?
C17 H17 . 0.9500 ?
C21 C211 . 1.5076(17) ?
C21 C28A . 1.5322(18) ?
C21 C22 . 1.5419(17) ?
C21 H21 . 1.0000 ?
C22 C227 . 1.5251(18) ?
C22 H22 . 1.0000 ?
N24 C25 . 1.4608(17) ?
N24 C28A . 1.4648(16) ?
C25 C26 . 1.5256(19) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.528(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.5327(19) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C28A . 1.5255(18) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28A H18C . 1.0000 ?
C111 C112 . 1.5255(19) ?
C111 H11A . 0.9900 ?
C111 H11B . 0.9900 ?
C112 C113 . 1.5268(19) ?
C112 H11C . 0.9900 ?
C112 H11D . 0.9900 ?
C113 C114 . 1.5272(19) ?
C113 H11E . 0.9900 ?
C113 H11F . 0.9900 ?
C114 C115 . 1.522(2) ?
C114 H11G . 0.9900 ?
C114 H11H . 0.9900 ?
C115 C116 . 1.525(2) ?
C115 H11I . 0.9900 ?
C115 H11J . 0.9900 ?
C116 H11K . 0.9800 ?
C116 H11L . 0.9800 ?
C116 H11M . 0.9800 ?
C211 O211 . 1.2130(16) ?
C211 O212 . 1.3345(16) ?
O212 H212 . 0.914(18) ?
C227 O227 . 1.2195(16) ?
C227 C221 . 1.5007(18) ?
C221 C222 . 1.3974(19) ?
C221 C226 . 1.3979(19) ?
C222 C223 . 1.385(2) ?
C222 H222 . 0.9500 ?
C223 C224 . 1.388(2) ?
C223 H223 . 0.9500 ?
C224 C225 . 1.383(2) ?
C224 H224 . 0.9500 ?
C225 C226 . 1.3956(19) ?
C225 H225 . 0.9500 ?
C226 H226 . 0.9500 ?
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
O212 H212 O12 3_666 0.915(18) 1.744(18) 2.6589(13) 178.5(15) no
C113 H11F O227 2_555 0.99 2.51 3.4738(17) 163 no
C16 H16 O227 4_565 0.95 2.48 3.3947(17) 162 no
C22 H22 O211 3_666 1.00 2.57 3.5693(16) 177 no
C226 H226 O211 3_666 0.95 2.50 3.3854(17) 155 no
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
C17A N11 C12 O12 . . . . 178.71(12) ?
C111 N11 C12 O12 . . . . -2.2(2) ?
C17A N11 C12 C13 . . . . 0.36(14) ?
C111 N11 C12 C13 . . . . 179.47(11) ?
O12 C12 C13 N24 . . . . -57.46(17) ?
N11 C12 C13 N24 . . . . 120.85(12) ?
O12 C12 C13 C13A . . . . -177.58(12) ?
N11 C12 C13 C13A . . . . 0.73(13) ?
O12 C12 C13 C22 . . . . 57.63(16) ?
N11 C12 C13 C22 . . . . -124.06(11) ?
N24 C13 C13A C14 . . . . 54.77(18) ?
C12 C13 C13A C14 . . . . 176.56(13) ?
C22 C13 C13A C14 . . . . -64.33(18) ?
N24 C13 C13A C17A . . . . -123.36(12) ?
C12 C13 C13A C17A . . . . -1.57(13) ?
C22 C13 C13A C17A . . . . 117.54(12) ?
C17A C13A C14 C15 . . . . -2.7(2) ?
C13 C13A C14 C15 . . . . 179.32(13) ?
C13A C14 C15 C16 . . . . 1.4(2) ?
C14 C15 C16 C17 . . . . 0.3(2) ?
C15 C16 C17 C17A . . . . -0.8(2) ?
C16 C17 C17A C13A . . . . -0.6(2) ?
C16 C17 C17A N11 . . . . 177.99(13) ?
C14 C13A C17A C17 . . . . 2.4(2) ?
C13 C13A C17A C17 . . . . -179.29(12) ?
C14 C13A C17A N11 . . . . -176.46(12) ?
C13 C13A C17A N11 . . . . 1.89(14) ?
C12 N11 C17A C17 . . . . 179.86(13) ?
C111 N11 C17A C17 . . . . 0.8(2) ?
C12 N11 C17A C13A . . . . -1.42(15) ?
C111 N11 C17A C13A . . . . 179.49(12) ?
C211 C21 C22 C227 . . . . -89.51(14) ?
C28A C21 C22 C227 . . . . 144.23(11) ?
C211 C21 C22 C13 . . . . 148.63(11) ?
C28A C21 C22 C13 . . . . 22.37(12) ?
N24 C13 C22 C227 . . . . -120.05(11) ?
C13A C13 C22 C227 . . . . 3.40(16) ?
C12 C13 C22 C227 . . . . 118.14(12) ?
N24 C13 C22 C21 . . . . 3.34(12) ?
C13A C13 C22 C21 . . . . 126.79(11) ?
C12 C13 C22 C21 . . . . -118.47(11) ?
C13A C13 N24 C25 . . . . 71.00(14) ?
C12 C13 N24 C25 . . . . -43.13(15) ?
C22 C13 N24 C25 . . . . -161.76(11) ?
C13A C13 N24 C28A . . . . -157.26(11) ?
C12 C13 N24 C28A . . . . 88.61(12) ?
C22 C13 N24 C28A . . . . -30.02(13) ?
C13 N24 C25 C26 . . . . -170.95(11) ?
C28A N24 C25 C26 . . . . 59.88(15) ?
N24 C25 C26 C27 . . . . -56.02(16) ?
C25 C26 C27 C28 . . . . 55.76(16) ?
C26 C27 C28 C28A . . . . -55.23(15) ?
C13 N24 C28A C28 . . . . 167.41(11) ?
C25 N24 C28A C28 . . . . -60.00(14) ?
C13 N24 C28A C21 . . . . 43.98(12) ?
C25 N24 C28A C21 . . . . 176.57(11) ?
C27 C28 C28A N24 . . . . 55.48(14) ?
C27 C28 C28A C21 . . . . 168.00(11) ?
C211 C21 C28A N24 . . . . -166.73(10) ?
C22 C21 C28A N24 . . . . -39.35(12) ?
C211 C21 C28A C28 . . . . 75.50(14) ?
C22 C21 C28A C28 . . . . -157.13(11) ?
C12 N11 C111 C112 . . . . -89.99(15) ?
C17A N11 C111 C112 . . . . 88.98(16) ?
N11 C111 C112 C113 . . . . -175.28(11) ?
C111 C112 C113 C114 . . . . -176.02(12) ?
C112 C113 C114 C115 . . . . -171.33(12) ?
C113 C114 C115 C116 . . . . -175.52(13) ?
C28A C21 C211 O211 . . . . -33.95(18) ?
C22 C21 C211 O211 . . . . -155.29(13) ?
C28A C21 C211 O212 . . . . 148.37(11) ?
C22 C21 C211 O212 . . . . 27.03(16) ?
C21 C22 C227 O227 . . . . -14.10(17) ?
C13 C22 C227 O227 . . . . 103.47(13) ?
C21 C22 C227 C221 . . . . 168.39(11) ?
C13 C22 C227 C221 . . . . -74.03(14) ?
O227 C227 C221 C222 . . . . -18.16(18) ?
C22 C227 C221 C222 . . . . 159.35(12) ?
O227 C227 C221 C226 . . . . 162.00(12) ?
C22 C227 C221 C226 . . . . -20.49(18) ?
C226 C221 C222 C223 . . . . -0.5(2) ?
C227 C221 C222 C223 . . . . 179.61(13) ?
C221 C222 C223 C224 . . . . 0.3(2) ?
C222 C223 C224 C225 . . . . 0.1(2) ?
C223 C224 C225 C226 . . . . -0.2(2) ?
C224 C225 C226 C221 . . . . -0.1(2) ?
C222 C221 C226 C225 . . . . 0.4(2) ?
C227 C221 C226 C225 . . . . -179.75(12) ?

_cod_database_fobs_code 2022411
