#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128171.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_7128171
loop_
_publ_author_name
'Yuan, Shu-Pei'
'Zhang, Xia-Yan'
'Jia, Yun-Qing'
'Wang, Zhen-Hua'
'Zhao, Jian-Qiang'
'You, Yong'
'Zhou, Ming-Qiang'
'Yuan, Wei-Cheng'
_publ_section_title
;
 Catalytic asymmetric coupling of vinylogous species via
 deconjugated butenolide addition to vinylogous imines in situ
 generated from arylsulfonyl indoles.
;
_journal_issue                   40
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4938
_journal_page_last               4941
_journal_paper_doi               10.1039/d1cc00777g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C27 H23 N O4'
_chemical_formula_sum            'C27 H23 N O4'
_chemical_formula_weight         425.46
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                93.016(7)
_cell_angle_beta                 99.314(7)
_cell_angle_gamma                116.142(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2533(10)
_cell_length_b                   10.7469(10)
_cell_length_c                   11.7360(9)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3740
_cell_measurement_theta_min      3.8310
_cell_volume                     1134.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -15.00   1.00    1.50    --  -33.50 -57.00 -60.00   87
  2  ω   -108.00 -32.00   1.00    1.50    --  -33.50 178.00  90.00   76
  3  ω   -108.00 -32.00   1.00    1.50    --  -33.50 178.00 -30.00   76
  4  ω    -71.00  39.00   1.00    1.50    --  -33.50  19.00 120.00  110
  5  ω     59.00  97.00   1.00    1.50    --   36.47 178.00 -30.00   38
  6  ω     27.00  54.00   1.00    1.50    --   36.47  77.00   0.00   27
  7  ω     -3.00  25.00   1.00    1.50    --   36.47 -99.00   0.00   28
  8  ω     27.00  75.00   1.00    1.50    --   36.47 -99.00   0.00   48
  9  ω     41.00  74.00   1.00    1.50    --   36.47 -99.00-180.00   33
 10  ω     52.00 104.00   1.00    1.50    --   36.47  19.00 150.00   52
 11  ω     32.00  70.00   1.00    1.50    --   36.47  37.00-150.00   38
 12  ω     74.00 105.00   1.00    1.50    --   36.47  77.00   0.00   31
 13  ω     36.00  75.00   1.00    1.50    --   36.47 -99.00 -90.00   39
 14  ω      0.00  44.00   1.00    1.50    --   36.47  19.00 150.00   44
 15  ω     -3.00  30.00   1.00    1.50    --   36.47 -99.00 -90.00   33
 16  ω     66.00  91.00   1.00    1.50    --   36.47 178.00  60.00   25
 17  ω     67.00 108.00   1.00    1.50    --   36.47 178.00-150.00   41
 18  ω     70.00 112.00   1.00    7.00    --  108.00-111.00 -90.00   42
 19  ω    126.00 173.00   1.00    7.00    --  108.00 111.00 120.00   47
 20  ω     53.00 134.00   1.00    7.00    --  108.00 -77.00  90.00   81
 21  ω     85.00 110.00   1.00    7.00    --  108.00-111.00 120.00   25
 22  ω    115.00 147.00   1.00    7.00    --  108.00 178.00 120.00   32
 23  ω     43.00 125.00   1.00    7.00    --  108.00 -61.00-150.00   82
 24  ω     39.00  65.00   1.00    7.00    --  108.00-111.00 120.00   26
 25  ω     80.00 112.00   1.00    7.00    --  108.00 178.00 120.00   32
 26  ω    125.00 176.00   1.00    7.00    --  108.00  61.00-180.00   51
 27  ω     51.00 149.00   1.00    7.00    --  108.00 -15.00-150.00   98
 28  ω     70.00 122.00   1.00    7.00    --  108.00 -30.00 150.00   52
 29  ω     38.00  64.00   1.00    7.00    --  108.00 -30.00 150.00   26
 30  ω     46.00  91.00   1.00    7.00    --  108.00 -94.00-180.00   45
 31  ω     88.00 175.00   1.00    7.00    --  108.00  45.00-120.00   87
 32  ω     38.00 126.00   1.00    7.00    --  108.00 -30.00  60.00   88
 33  ω    114.00 169.00   1.00    7.00    --  108.00 131.00-174.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1133619000
_diffrn_orient_matrix_UB_12      -0.0535379000
_diffrn_orient_matrix_UB_13      -0.1168162000
_diffrn_orient_matrix_UB_21      -0.1277820000
_diffrn_orient_matrix_UB_22      -0.0405771000
_diffrn_orient_matrix_UB_23      0.0662547000
_diffrn_orient_matrix_UB_31      0.0089931000
_diffrn_orient_matrix_UB_32      0.1466108000
_diffrn_orient_matrix_UB_33      -0.0036513000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         3.855
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0525
_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)+(0.0554P)²+0.0907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             4034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00777g2.cif
_cod_data_source_block           202010214
_cod_depositor_comments
'Adding full bibliography for 7128170--7128171.cif.'
_cod_original_cell_volume        1134.4(2)
_cod_database_code               7128171
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C30H3O3N4
_chemical_oxdiff_usercomment     r
_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_max   0.936
_shelx_estimated_absorpt_t_min   0.905
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.878
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 -0.1909(3) 0.5852(3) 0.5658(2) 0.0515(6) Uani 1 1 d . . . . .
C2 C -0.2268(3) 0.6985(3) 0.5338(2) 0.0512(6) Uani 1 1 d . . . . .
C3 C -0.1160(3) 0.7887(2) 0.4913(2) 0.0473(5) Uani 1 1 d . . . . .
H3 H -0.1108 0.8714 0.4668 0.057 Uiso 1 1 calc R . . . .
C4 C 0.0004(3) 0.7406(2) 0.4875(2) 0.0458(5) Uani 1 1 d . . . . .
C5 C 0.0083(3) 0.6976(2) 0.3606(2) 0.0475(5) Uani 1 1 d . . . . .
H5 H 0.0655 0.6446 0.3649 0.057 Uiso 1 1 calc R . . . .
C6 C 0.0876(3) 0.8257(3) 0.3024(2) 0.0488(6) Uani 1 1 d . . . . .
C7 C 0.1507(3) 0.8117(3) 0.1997(2) 0.0521(6) Uani 1 1 d . . . . .
C8 C 0.1974(3) 0.9179(3) 0.1281(2) 0.0579(7) Uani 1 1 d . . . . .
C9 C 0.2607(4) 0.8999(4) 0.0350(3) 0.0795(9) Uani 1 1 d . . . . .
H9 H 0.2950 0.9706 -0.0112 0.095 Uiso 1 1 calc R . . . .
C10 C 0.2727(5) 0.7803(4) 0.0113(3) 0.0984(12) Uani 1 1 d . . . . .
H10 H 0.3134 0.7698 -0.0516 0.118 Uiso 1 1 calc R . . . .
C11 C 0.2258(5) 0.6754(4) 0.0788(3) 0.0949(12) Uani 1 1 d . . . . .
H11 H 0.2343 0.5941 0.0618 0.114 Uiso 1 1 calc R . . . .
C12 C 0.1658(4) 0.6910(3) 0.1721(3) 0.0730(8) Uani 1 1 d . . . . .
H12 H 0.1344 0.6195 0.2179 0.088 Uiso 1 1 calc R . . . .
C13 C -0.3677(3) 0.7017(3) 0.5493(3) 0.0762(9) Uani 1 1 d . . . . .
H13A H -0.4461 0.6454 0.4841 0.114 Uiso 1 1 calc GR . . . .
H13B H -0.3536 0.7964 0.5539 0.114 Uiso 1 1 calc GR . . . .
H13C H -0.3937 0.6655 0.6198 0.114 Uiso 1 1 calc GR . . . .
C14 C 0.1526(3) 0.8385(2) 0.5633(2) 0.0456(5) Uani 1 1 d . . . . .
C15 C 0.1628(3) 0.9291(3) 0.6561(2) 0.0562(6) Uani 1 1 d . . . . .
H15 H 0.0771 0.9307 0.6707 0.067 Uiso 1 1 calc R . . . .
C16 C 0.2993(3) 1.0183(3) 0.7283(3) 0.0671(8) Uani 1 1 d . . . . .
H16 H 0.3042 1.0779 0.7910 0.081 Uiso 1 1 calc R . . . .
C17 C 0.4262(3) 1.0175(3) 0.7063(3) 0.0697(8) Uani 1 1 d . . . . .
H17 H 0.5179 1.0784 0.7528 0.084 Uiso 1 1 calc R . . . .
C18 C 0.4177(3) 0.9268(3) 0.6154(3) 0.0712(8) Uani 1 1 d . . . . .
H18 H 0.5039 0.9258 0.6013 0.085 Uiso 1 1 calc R . . . .
C19 C 0.2815(3) 0.8362(3) 0.5442(3) 0.0614(7) Uani 1 1 d . . . . .
H19 H 0.2769 0.7741 0.4837 0.074 Uiso 1 1 calc R . . . .
C20 C -0.1462(3) 0.6038(3) 0.2863(2) 0.0516(6) Uani 1 1 d . . . . .
C21 C -0.2237(3) 0.6595(3) 0.2173(3) 0.0676(8) Uani 1 1 d . . . . .
H21 H -0.1801 0.7550 0.2129 0.081 Uiso 1 1 calc R . . . .
C22 C -0.3658(4) 0.5738(4) 0.1548(3) 0.0858(10) Uani 1 1 d . . . . .
H22 H -0.4172 0.6121 0.1084 0.103 Uiso 1 1 calc R . . . .
C23 C -0.4314(4) 0.4329(4) 0.1606(3) 0.0836(10) Uani 1 1 d . . . . .
H23 H -0.5270 0.3758 0.1181 0.100 Uiso 1 1 calc R . . . .
C24 C -0.3564(4) 0.3767(3) 0.2286(3) 0.0745(9) Uani 1 1 d . . . . .
H24 H -0.4017 0.2814 0.2338 0.089 Uiso 1 1 calc R . . . .
C25 C -0.2127(3) 0.4612(3) 0.2903(2) 0.0613(7) Uani 1 1 d . . . . .
H25 H -0.1609 0.4217 0.3345 0.074 Uiso 1 1 calc R . . . .
C26 C 0.1735(3) 1.1287(3) 0.0750(3) 0.0699(8) Uani 1 1 d . . . . .
C27 C 0.1348(4) 1.2374(3) 0.1222(3) 0.0823(10) Uani 1 1 d . . . . .
H27A H 0.2136 1.2996 0.1849 0.123 Uiso 1 1 calc GR . . . .
H27B H 0.0445 1.1926 0.1505 0.123 Uiso 1 1 calc GR . . . .
H27C H 0.1213 1.2896 0.0614 0.123 Uiso 1 1 calc GR . . . .
N1 N 0.1813(3) 1.0393(3) 0.1504(2) 0.0627(6) Uani 1 1 d . . . . .
H1 H 0.153(3) 1.043(3) 0.217(3) 0.071(9) Uiso 1 1 d . . . . .
O1 O -0.05761(18) 0.61080(16) 0.53862(15) 0.0487(4) Uani 1 1 d . . . . .
O2 O -0.2577(2) 0.4840(2) 0.61052(19) 0.0710(6) Uani 1 1 d . . . . .
O3 O 0.0925(2) 0.93711(18) 0.33846(16) 0.0621(5) Uani 1 1 d . . . . .
O4 O 0.1939(4) 1.1217(3) -0.0229(2) 0.1169(11) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 108.8(2) . . ?
O2 C1 C2 130.4(2) . . ?
O2 C1 O1 120.8(2) . . ?
C1 C2 C13 123.0(2) . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C13 129.4(2) . . ?
C2 C3 H3 124.4 . . ?
C2 C3 C4 111.3(2) . . ?
C4 C3 H3 124.4 . . ?
C3 C4 C5 112.8(2) . . ?
C3 C4 C14 114.4(2) . . ?
C14 C4 C5 113.1(2) . . ?
O1 C4 C3 102.55(18) . . ?
O1 C4 C5 105.66(18) . . ?
O1 C4 C14 107.25(18) . . ?
C4 C5 H5 108.0 . . ?
C6 C5 C4 111.26(19) . . ?
C6 C5 H5 108.0 . . ?
C6 C5 C20 109.9(2) . . ?
C20 C5 C4 111.6(2) . . ?
C20 C5 H5 108.0 . . ?
C7 C6 C5 119.5(2) . . ?
O3 C6 C5 118.9(2) . . ?
O3 C6 C7 121.5(2) . . ?
C8 C7 C6 121.8(2) . . ?
C12 C7 C6 120.1(2) . . ?
C12 C7 C8 118.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
N1 C8 C7 120.3(2) . . ?
N1 C8 C9 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C4 119.6(2) . . ?
C15 C14 C19 118.5(2) . . ?
C19 C14 C4 121.9(2) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.1(3) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C5 121.1(2) . . ?
C21 C20 C25 118.7(3) . . ?
C25 C20 C5 120.1(2) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.4(3) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N1 C26 C27 114.7(3) . . ?
O4 C26 C27 121.7(3) . . ?
O4 C26 N1 123.6(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 N1 H1 111.7(19) . . ?
C26 N1 C8 128.2(3) . . ?
C26 N1 H1 118.4(19) . . ?
C1 O1 C4 109.67(17) . . ?
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 C2 1.468(3) . ?
C1 O1 1.366(3) . ?
C1 O2 1.203(3) . ?
C2 C3 1.320(3) . ?
C2 C13 1.500(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.501(3) . ?
C4 C5 1.562(3) . ?
C4 C14 1.530(3) . ?
C4 O1 1.460(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.522(3) . ?
C5 C20 1.529(3) . ?
C6 C7 1.487(3) . ?
C6 O3 1.225(3) . ?
C7 C8 1.410(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.404(4) . ?
C8 N1 1.402(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.381(3) . ?
C14 C19 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(4) . ?
C20 C25 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.363(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.496(4) . ?
C26 N1 1.359(4) . ?
C26 O4 1.205(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N1 H1 0.89(3) . ?
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
N1 H1 O3 0.89(3) 1.88(3) 2.633(3) 141(3) .
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
C1 C2 C3 C4 1.9(3) . . . . ?
C2 C1 O1 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 111.2(2) . . . . ?
C2 C3 C4 C14 -117.8(2) . . . . ?
C2 C3 C4 O1 -2.0(3) . . . . ?
C3 C4 C5 C6 76.8(2) . . . . ?
C3 C4 C5 C20 -46.4(3) . . . . ?
C3 C4 C14 C15 22.7(3) . . . . ?
C3 C4 C14 C19 -159.5(2) . . . . ?
C3 C4 O1 C1 1.2(2) . . . . ?
C4 C5 C6 C7 160.0(2) . . . . ?
C4 C5 C6 O3 -23.0(3) . . . . ?
C4 C5 C20 C21 94.0(3) . . . . ?
C4 C5 C20 C25 -83.9(3) . . . . ?
C4 C14 C15 C16 178.9(2) . . . . ?
C4 C14 C19 C18 -179.8(2) . . . . ?
C5 C4 C14 C15 153.6(2) . . . . ?
C5 C4 C14 C19 -28.6(3) . . . . ?
C5 C4 O1 C1 -117.1(2) . . . . ?
C5 C6 C7 C8 166.7(2) . . . . ?
C5 C6 C7 C12 -13.7(4) . . . . ?
C5 C20 C21 C22 -177.1(3) . . . . ?
C5 C20 C25 C24 176.0(3) . . . . ?
C6 C5 C20 C21 -29.9(3) . . . . ?
C6 C5 C20 C25 152.2(2) . . . . ?
C6 C7 C8 C9 177.8(3) . . . . ?
C6 C7 C8 N1 -1.9(4) . . . . ?
C6 C7 C12 C11 -179.0(3) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
C7 C8 N1 C26 -156.8(3) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C8 N1 C26 23.6(5) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C12 C7 C8 N1 178.5(3) . . . . ?
C13 C2 C3 C4 -177.7(3) . . . . ?
C14 C4 C5 C6 -55.0(2) . . . . ?
C14 C4 C5 C20 -178.10(18) . . . . ?
C14 C4 O1 C1 122.0(2) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C14 C19 C18 -1.9(4) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C14 1.1(5) . . . . ?
C19 C14 C15 C16 1.0(4) . . . . ?
C20 C5 C6 C7 -75.9(3) . . . . ?
C20 C5 C6 O3 101.1(3) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C20 C25 C24 -1.9(4) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C24 C25 C20 2.2(5) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C27 C26 N1 C8 171.7(3) . . . . ?
N1 C8 C9 C10 -178.2(3) . . . . ?
O1 C1 C2 C3 -1.1(3) . . . . ?
O1 C1 C2 C13 178.5(3) . . . . ?
O1 C4 C5 C6 -171.96(18) . . . . ?
O1 C4 C5 C20 64.9(2) . . . . ?
O1 C4 C14 C15 -90.3(2) . . . . ?
O1 C4 C14 C19 87.5(3) . . . . ?
O2 C1 C2 C3 177.6(3) . . . . ?
O2 C1 C2 C13 -2.8(5) . . . . ?
O2 C1 O1 C4 -179.0(2) . . . . ?
O3 C6 C7 C8 -10.3(4) . . . . ?
O3 C6 C7 C12 169.4(3) . . . . ?
O4 C26 N1 C8 -7.4(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352679
