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#$Date: 2024-05-05 03:46:50 +0300 (Sun, 05 May 2024) $
#$Revision: 291507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132917.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_7132917
loop_
_publ_author_name
'Pramanik, Sourav'
'Hazra, Subhadeep'
'Chatterjee, Ayan'
'Saha, Jaideep'
_publ_section_title
;
 Hydrogen bonding-promoted tunable approach for access to
 aza-bicyclo-[3.3.0]octanes and cyclopenta[b] pyrroles.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4922
_journal_page_last               4925
_journal_paper_doi               10.1039/d4cc01065e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C31 H29 N O5'
_chemical_formula_sum            'C31 H29 N O5'
_chemical_formula_weight         495.55
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-07 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.529(3)
_cell_angle_beta                 90.637(3)
_cell_angle_gamma                113.153(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8447(8)
_cell_length_b                   11.1980(8)
_cell_length_c                   12.0881(10)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.81
_cell_volume                     1315.93(18)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.457
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+0.8131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3229
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01065e2.cif
_cod_data_source_block           SP-1162
_cod_depositor_comments          'Adding full bibliography for 7132917.cif.'
_cod_database_code               7132917
_shelx_shelxl_version_number     2019/3
_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   0.978
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.1785(3) 0.1593(3) 0.0742(3) 0.0589(8) Uani 1 1 d . . . . .
H1 H 0.098327 0.119368 0.105258 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2220(4) 0.0823(3) -0.0078(3) 0.0821(11) Uani 1 1 d . . . . .
H2 H 0.170662 -0.008752 -0.031731 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3402(4) 0.1405(4) -0.0531(3) 0.0885(12) Uani 1 1 d . . . . .
H3 H 0.368755 0.089144 -0.108440 0.106 Uiso 1 1 calc R U . . .
C4 C 0.4163(4) 0.2737(4) -0.0175(3) 0.0749(10) Uani 1 1 d . . . . .
H4 H 0.497734 0.312725 -0.047020 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3725(3) 0.3503(3) 0.0622(2) 0.0542(7) Uani 1 1 d . . . . .
H5 H 0.423867 0.441494 0.084521 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2536(2) 0.2946(2) 0.1098(2) 0.0395(6) Uani 1 1 d . . . . .
C7 C 0.2125(2) 0.3825(2) 0.2021(2) 0.0364(6) Uani 1 1 d . . . . .
C8 C 0.2289(2) 0.5132(2) 0.1677(2) 0.0391(6) Uani 1 1 d . . . . .
C9 C 0.2921(3) 0.6383(3) 0.2371(3) 0.0552(7) Uani 1 1 d . . . . .
H9 H 0.329940 0.647514 0.309425 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3001(4) 0.7506(3) 0.2005(3) 0.0724(10) Uani 1 1 d . . . . .
H10 H 0.343591 0.834334 0.248264 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2445(4) 0.7395(4) 0.0947(3) 0.0749(10) Uani 1 1 d . . . . .
H11 H 0.250301 0.815198 0.070541 0.090 Uiso 1 1 calc R U . . .
C12 C 0.1805(3) 0.6163(4) 0.0250(3) 0.0666(9) Uani 1 1 d . . . . .
H12 H 0.142303 0.607887 -0.046934 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1724(3) 0.5042(3) 0.0608(2) 0.0529(7) Uani 1 1 d . . . . .
H13 H 0.128313 0.420853 0.012549 0.063 Uiso 1 1 calc R U . . .
C14 C 0.0618(3) 0.3229(3) 0.2228(2) 0.0442(6) Uani 1 1 d . . . . .
C15 C 0.0478(3) 0.3690(4) 0.3445(3) 0.0791(11) Uani 1 1 d . . . . .
H15A H -0.014611 0.295321 0.373287 0.095 Uiso 1 1 calc R U . . .
H15B H 0.013182 0.437738 0.352875 0.095 Uiso 1 1 calc R U . . .
C16 C 0.1858(3) 0.4237(3) 0.4102(2) 0.0534(7) Uani 1 1 d . . . . .
H16 H 0.212054 0.516843 0.449643 0.064 Uiso 1 1 calc R U . . .
C17 C 0.2861(2) 0.4114(2) 0.3218(2) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.367723 0.494140 0.334557 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2773(3) 0.2783(2) 0.4490(2) 0.0436(6) Uani 1 1 d . . . . .
C19 C 0.2008(3) 0.3425(3) 0.4908(2) 0.0497(7) Uani 1 1 d . . . . .
C20 C 0.1315(3) 0.3336(3) 0.5931(3) 0.0635(8) Uani 1 1 d . . . . .
C21 C 0.1077(5) 0.2548(5) 0.7658(3) 0.1153(16) Uani 1 1 d . . . . .
H21A H 0.177033 0.275779 0.826622 0.138 Uiso 1 1 calc R U . . .
H21B H 0.065909 0.317648 0.784369 0.138 Uiso 1 1 calc R U . . .
C22 C 0.0111(5) 0.1264(6) 0.7586(5) 0.140(2) Uani 1 1 d . . . . .
H22A H -0.027148 0.120784 0.829571 0.210 Uiso 1 1 calc R U . . .
H22B H -0.058715 0.105892 0.699444 0.210 Uiso 1 1 calc R U . . .
H22C H 0.052370 0.064038 0.741682 0.210 Uiso 1 1 calc R U . . .
C26 C 0.4296(2) 0.2739(3) 0.3012(2) 0.0440(6) Uani 1 1 d . . . . .
C27 C 0.4107(3) 0.1461(3) 0.2557(3) 0.0648(9) Uani 1 1 d . . . . .
H27 H 0.326738 0.077314 0.254148 0.078 Uiso 1 1 calc R U . . .
C28 C 0.5154(3) 0.1178(3) 0.2118(4) 0.0828(11) Uani 1 1 d . . . . .
H28 H 0.501221 0.030006 0.180462 0.099 Uiso 1 1 calc R U . . .
C29 C 0.6395(3) 0.2171(4) 0.2139(3) 0.0731(10) Uani 1 1 d . . . . .
H29 H 0.709924 0.197746 0.184245 0.088 Uiso 1 1 calc R U . . .
C30 C 0.6584(3) 0.3446(4) 0.2597(3) 0.0781(10) Uani 1 1 d . . . . .
H30 H 0.742659 0.412877 0.261251 0.094 Uiso 1 1 calc R U . . .
C31 C 0.5548(3) 0.3748(3) 0.3042(3) 0.0664(9) Uani 1 1 d . . . . .
H31 H 0.569498 0.462578 0.336085 0.080 Uiso 1 1 calc R U . . .
N1 N 0.3182(2) 0.3010(2) 0.34515(18) 0.0436(5) Uani 1 1 d . . . . .
O1 O -0.02999(19) 0.2555(2) 0.15055(19) 0.0649(6) Uani 1 1 d . . . . .
O4 O 0.0505(3) 0.3805(3) 0.6161(2) 0.0920(8) Uani 1 1 d . . . . .
O5 O 0.1699(3) 0.2702(3) 0.66037(19) 0.0920(8) Uani 1 1 d . . . . .
C23 C 0.3310(3) 0.2006(3) 0.5089(3) 0.0583(8) Uani 1 1 d . . . . .
O2 O 0.4386(3) 0.2508(3) 0.5624(2) 0.0994(9) Uani 1 1 d . . . . .
O3 O 0.2472(3) 0.0756(2) 0.4932(2) 0.0870(8) Uani 1 1 d D U . . .
C24 C 0.264(2) -0.0074(14) 0.5726(12) 0.134(5) Uani 0.62(2) 1 d D U P A 1
H24A H 0.342862 0.044124 0.626739 0.161 Uiso 0.62(2) 1 calc R U P A 1
H24B H 0.185411 -0.038018 0.613788 0.161 Uiso 0.62(2) 1 calc R U P A 1
C25 C 0.2797(16) -0.1175(13) 0.5012(8) 0.116(4) Uani 0.62(2) 1 d D U P A 1
H25A H 0.290892 -0.174231 0.546760 0.175 Uiso 0.62(2) 1 calc R U P A 1
H25B H 0.201068 -0.166922 0.447969 0.175 Uiso 0.62(2) 1 calc R U P A 1
H25C H 0.357567 -0.085276 0.460841 0.175 Uiso 0.62(2) 1 calc R U P A 1
C24' C 0.3215(16) 0.0053(18) 0.545(2) 0.092(5) Uani 0.38(2) 1 d D U P A 2
H24C H 0.382823 -0.016040 0.495159 0.110 Uiso 0.38(2) 1 calc R U P A 2
H24D H 0.369629 0.056613 0.618588 0.110 Uiso 0.38(2) 1 calc R U P A 2
C25' C 0.203(2) -0.115(3) 0.554(3) 0.203(13) Uani 0.38(2) 1 d D U P A 2
H25D H 0.231201 -0.172310 0.586620 0.304 Uiso 0.38(2) 1 calc R U P A 2
H25E H 0.143190 -0.088760 0.602261 0.304 Uiso 0.38(2) 1 calc R U P A 2
H25F H 0.156221 -0.160514 0.480360 0.304 Uiso 0.38(2) 1 calc R U P A 2
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
C6 C1 C2 120.4(3) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.1(2) . . ?
C1 C6 C7 122.4(2) . . ?
C5 C6 C7 119.5(2) . . ?
C6 C7 C8 110.77(19) . . ?
C6 C7 C14 114.7(2) . . ?
C8 C7 C14 102.57(17) . . ?
C6 C7 C17 114.01(18) . . ?
C8 C7 C17 111.06(19) . . ?
C14 C7 C17 102.95(19) . . ?
C9 C8 C13 117.6(2) . . ?
C9 C8 C7 124.4(2) . . ?
C13 C8 C7 118.0(2) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O1 C14 C15 125.4(3) . . ?
O1 C14 C7 125.2(2) . . ?
C15 C14 C7 109.3(2) . . ?
C14 C15 C16 108.2(2) . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C19 C16 C15 114.9(3) . . ?
C19 C16 C17 102.8(2) . . ?
C15 C16 C17 106.6(2) . . ?
C19 C16 H16 110.7 . . ?
C15 C16 H16 110.7 . . ?
C17 C16 H16 110.7 . . ?
N1 C17 C7 114.56(19) . . ?
N1 C17 C16 103.50(19) . . ?
C7 C17 C16 107.20(19) . . ?
N1 C17 H17 110.4 . . ?
C7 C17 H17 110.4 . . ?
C16 C17 H17 110.4 . . ?
C19 C18 N1 113.1(2) . . ?
C19 C18 C23 126.7(2) . . ?
N1 C18 C23 119.8(2) . . ?
C18 C19 C20 128.3(3) . . ?
C18 C19 C16 109.7(2) . . ?
C20 C19 C16 122.0(3) . . ?
O4 C20 O5 123.4(3) . . ?
O4 C20 C19 123.6(3) . . ?
O5 C20 C19 113.0(3) . . ?
C22 C21 O5 112.3(4) . . ?
C22 C21 H21A 109.2 . . ?
O5 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O5 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C26 C31 119.3(2) . . ?
C27 C26 N1 119.2(2) . . ?
C31 C26 N1 121.4(2) . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.5(3) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C18 N1 C26 121.4(2) . . ?
C18 N1 C17 108.65(19) . . ?
C26 N1 C17 122.8(2) . . ?
C20 O5 C21 118.3(3) . . ?
O2 C23 O3 126.1(3) . . ?
O2 C23 C18 121.9(3) . . ?
O3 C23 C18 112.0(3) . . ?
C23 O3 C24 119.0(8) . . ?
C23 O3 C24' 106.4(7) . . ?
C25 C24 O3 105.4(11) . . ?
C25 C24 H24A 110.7 . . ?
O3 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
O3 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25' C24' O3 97.8(15) . . ?
C25' C24' H24C 112.2 . . ?
O3 C24' H24C 112.2 . . ?
C25' C24' H24D 112.2 . . ?
O3 C24' H24D 112.2 . . ?
H24C C24' H24D 109.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
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 C6 1.380(4) . ?
C1 C2 1.392(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(3) . ?
C7 C8 1.545(3) . ?
C7 C14 1.548(3) . ?
C7 C17 1.555(3) . ?
C8 C9 1.378(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O1 1.204(3) . ?
C14 C15 1.488(4) . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C19 1.507(4) . ?
C16 C17 1.558(3) . ?
C16 H16 0.9800 . ?
C17 N1 1.485(3) . ?
C17 H17 0.9800 . ?
C18 C19 1.338(4) . ?
C18 N1 1.375(3) . ?
C18 C23 1.505(4) . ?
C19 C20 1.454(4) . ?
C20 O4 1.197(4) . ?
C20 O5 1.340(4) . ?
C21 C22 1.392(6) . ?
C21 O5 1.457(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 C27 1.359(4) . ?
C26 C31 1.378(4) . ?
C26 N1 1.439(3) . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.364(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C23 O2 1.190(3) . ?
C23 O3 1.308(4) . ?
O3 C24 1.518(10) . ?
O3 C24' 1.533(11) . ?
C24 C25 1.426(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24' C25' 1.476(18) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15B O4 0.97 2.36 3.326(5) 174.3 2_566 yes
C25'^b H25F^b O4 0.96 2.63 3.41(3) 139.2 2_556 yes
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
C6 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C6 C7 -178.0(3) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C1 C6 C7 C8 -135.8(2) . . . . ?
C5 C6 C7 C8 46.6(3) . . . . ?
C1 C6 C7 C14 -20.3(3) . . . . ?
C5 C6 C7 C14 162.1(2) . . . . ?
C1 C6 C7 C17 98.1(3) . . . . ?
C5 C6 C7 C17 -79.6(3) . . . . ?
C6 C7 C8 C9 -132.0(3) . . . . ?
C14 C7 C8 C9 105.1(3) . . . . ?
C17 C7 C8 C9 -4.3(3) . . . . ?
C6 C7 C8 C13 50.1(3) . . . . ?
C14 C7 C8 C13 -72.8(3) . . . . ?
C17 C7 C8 C13 177.8(2) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 -178.6(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C7 C8 C13 C12 178.7(2) . . . . ?
C6 C7 C14 O1 -35.3(3) . . . . ?
C8 C7 C14 O1 84.9(3) . . . . ?
C17 C7 C14 O1 -159.7(2) . . . . ?
C6 C7 C14 C15 148.3(2) . . . . ?
C8 C7 C14 C15 -91.5(3) . . . . ?
C17 C7 C14 C15 23.9(3) . . . . ?
O1 C14 C15 C16 167.6(3) . . . . ?
C7 C14 C15 C16 -16.0(3) . . . . ?
C14 C15 C16 C19 -112.0(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C6 C7 C17 N1 -33.2(3) . . . . ?
C8 C7 C17 N1 -159.22(19) . . . . ?
C14 C7 C17 N1 91.6(2) . . . . ?
C6 C7 C17 C16 -147.4(2) . . . . ?
C8 C7 C17 C16 86.6(2) . . . . ?
C14 C7 C17 C16 -22.6(2) . . . . ?
C19 C16 C17 N1 13.6(3) . . . . ?
C15 C16 C17 N1 -107.6(3) . . . . ?
C19 C16 C17 C7 135.0(2) . . . . ?
C15 C16 C17 C7 13.9(3) . . . . ?
N1 C18 C19 C20 174.6(3) . . . . ?
C23 C18 C19 C20 -12.2(5) . . . . ?
N1 C18 C19 C16 -1.3(3) . . . . ?
C23 C18 C19 C16 171.8(3) . . . . ?
C15 C16 C19 C18 107.2(3) . . . . ?
C17 C16 C19 C18 -8.2(3) . . . . ?
C15 C16 C19 C20 -69.1(4) . . . . ?
C17 C16 C19 C20 175.6(3) . . . . ?
C18 C19 C20 O4 -169.4(3) . . . . ?
C16 C19 C20 O4 6.1(5) . . . . ?
C18 C19 C20 O5 12.0(5) . . . . ?
C16 C19 C20 O5 -172.5(3) . . . . ?
C31 C26 C27 C28 -0.8(5) . . . . ?
N1 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C27 C26 C31 C30 0.9(5) . . . . ?
N1 C26 C31 C30 -179.1(3) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
C19 C18 N1 C26 162.0(2) . . . . ?
C23 C18 N1 C26 -11.6(4) . . . . ?
C19 C18 N1 C17 10.9(3) . . . . ?
C23 C18 N1 C17 -162.8(2) . . . . ?
C27 C26 N1 C18 77.6(3) . . . . ?
C31 C26 N1 C18 -102.4(3) . . . . ?
C27 C26 N1 C17 -135.4(3) . . . . ?
C31 C26 N1 C17 44.6(4) . . . . ?
C7 C17 N1 C18 -131.5(2) . . . . ?
C16 C17 N1 C18 -15.1(3) . . . . ?
C7 C17 N1 C26 77.9(3) . . . . ?
C16 C17 N1 C26 -165.7(2) . . . . ?
O4 C20 O5 C21 1.4(5) . . . . ?
C19 C20 O5 C21 180.0(3) . . . . ?
C22 C21 O5 C20 103.4(5) . . . . ?
C19 C18 C23 O2 -91.6(4) . . . . ?
N1 C18 C23 O2 81.1(4) . . . . ?
C19 C18 C23 O3 89.2(4) . . . . ?
N1 C18 C23 O3 -98.0(3) . . . . ?
O2 C23 O3 C24 18.5(9) . . . . ?
C18 C23 O3 C24 -162.4(8) . . . . ?
O2 C23 O3 C24' -6.3(11) . . . . ?
C18 C23 O3 C24' 172.9(11) . . . . ?
C23 O3 C24 C25 -122.8(14) . . . . ?
C23 O3 C24' C25' 162(2) . . . . ?
