#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:37:26 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160129.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_7160129
loop_
_publ_author_name
'Arunkumar, Vemula'
'Balamurugan, Rengarajan'
_publ_section_title
;
 Brønsted acid-promoted synthesis of highly functionalized
 tetrahydrocarbazoles from diethyl
 (E)-5-diazo-4-oxohex-2-enedioate.
;
_journal_issue                   47
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9214
_journal_page_last               9218
_journal_paper_doi               10.1039/d4ob00992d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C28 H26 N2 O4'
_chemical_formula_sum            'C28 H26 N2 O4'
_chemical_formula_weight         454.51
_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_date             2023-06-27
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.715(9)
_cell_angle_beta                 97.202(7)
_cell_angle_gamma                106.377(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8862(5)
_cell_length_b                   12.8660(12)
_cell_length_c                   12.9041(13)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    295.83
_cell_measurement_theta_max      21.6250
_cell_measurement_theta_min      2.7150
_cell_volume                     1146.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.83
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  54.00   0.50    4.00    --  -15.60  61.00   0.00  194
  2  ω    -15.00  89.00   0.50    4.00    --   16.22  77.00 -60.00  208
  3  ω    -15.00  89.00   0.50    4.00    --   16.22  77.00-150.00  208
  4  ω    -10.00  90.00   0.50    4.00    --   16.22  30.00-180.00  200
  5  ω    -41.00  58.00   0.50    4.00    --  -15.60  30.00 -60.00  198
  6  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00-120.00  116
  7  ω     28.00  91.00   0.50    4.00    --   16.22-158.00 -95.00  126
  8  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00   0.00  116
  9  ω      5.00  66.00   0.50    4.00    --   16.22-118.00  58.00  122
 10  ω    -37.00  21.00   0.50    4.00    --  -15.60 -94.00 120.00  116
 11  ω    -37.00  53.00   0.50    4.00    --   16.22 -94.00  90.00  180
 12  ω    -37.00  15.00   0.50    4.00    --  -15.60 -94.00  30.00  104
 13  ω    -54.00  41.00   0.50    4.00    --   16.22 -45.00  90.00  190
 14  ω    -10.00  90.00   0.50    4.00    --   16.22  30.00  60.00  200
 15  ω    -66.00  -5.00   0.50    4.00    --  -15.60 118.00 144.00  122
 16  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00 -90.00  120
 17  ω    -70.00 -10.00   0.50    4.00    --  -15.60 125.00-150.00  120
 18  ω    -40.00  55.00   0.50    4.00    --  -15.60  45.00-180.00  190
 19  ω    -90.00 -28.00   0.50    4.00    --  -15.60 158.00 -61.00  124
 20  ω    -89.00   9.00   0.50    4.00    --  -15.60 -30.00-150.00  196
 21  ω    -85.00  12.00   0.50    4.00    --  -15.60 -61.00  60.00  194
 22  ω    -89.00   9.00   0.50    4.00    --  -15.60 -30.00 120.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221715000
_diffrn_orient_matrix_UB_12      -0.0087570000
_diffrn_orient_matrix_UB_13      -0.0580279000
_diffrn_orient_matrix_UB_21      0.0435740000
_diffrn_orient_matrix_UB_22      0.0611495000
_diffrn_orient_matrix_UB_23      0.0148466000
_diffrn_orient_matrix_UB_31      0.0833955000
_diffrn_orient_matrix_UB_32      -0.0091472000
_diffrn_orient_matrix_UB_33      -0.0061458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3342
_diffrn_reflns_av_unetI/netI     0.2730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.3194
_refine_ls_R_factor_gt           0.1744
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3970
_refine_ls_wR_factor_ref         0.5818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1155
_reflns_number_total             3915
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00992d2.cif
_cod_data_source_block           rb54
_cod_depositor_comments
'Adding full bibliography for 7160128--7160130.cif.'
_cod_original_cell_volume        1146.77(19)
_cod_database_code               7160129
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_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   0.991
_shelx_estimated_absorpt_t_min   0.983
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C2(H2), C5(H5), C19(H19), C16(H16), C3(H3), C18(H18),
 C4(H4), C17(H17)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C23(H23A,H23B,
 H23C)
;
_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 4.364
_oxdiff_exptl_absorpt_empirical_full_min 0.192
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
O2 O 0.9664(11) 0.6506(11) 0.4057(8) 0.110(4) Uani 1 1 d . . . . .
O4 O 0.3254(9) 0.6132(8) -0.0373(6) 0.102(3) Uani 1 1 d . . . . .
O1 O 1.0423(10) 0.8424(9) 0.4645(8) 0.110(3) Uani 1 1 d . . . . .
N1 N 1.0998(10) 0.8130(9) 0.2088(9) 0.088(3) Uani 1 1 d . . . . .
C12 C 0.6190(12) 0.7002(11) 0.0817(10) 0.083(4) Uani 1 1 d . . . . .
N2 N 0.3495(12) 0.5293(11) 0.4004(11) 0.098(3) Uani 1 1 d . . . . .
C8 C 0.9160(12) 0.7643(11) 0.2057(10) 0.085(4) Uani 1 1 d . . . . .
C21 C 0.9505(16) 0.7322(17) 0.3909(13) 0.096(5) Uani 1 1 d . . . . .
C14 C 0.4224(13) 0.5348(12) 0.3130(11) 0.090(4) Uani 1 1 d . . . . .
H14 H 0.387217 0.473562 0.241907 0.108 Uiso 1 1 calc R . . . .
C6 C 0.9339(13) 0.8026(11) 0.0437(11) 0.092(4) Uani 1 1 d . . . . .
C13 C 0.5564(13) 0.6430(12) 0.3421(10) 0.083(4) Uani 1 1 d . . . . .
C11 C 0.5467(12) 0.6642(11) 0.1609(10) 0.089(4) Uani 1 1 d . . . . .
H11 H 0.421211 0.627644 0.145271 0.107 Uiso 1 1 calc R . . . .
C9 C 0.8406(12) 0.7292(10) 0.2861(10) 0.086(4) Uani 1 1 d . . . . .
C7 C 0.8091(13) 0.7557(11) 0.1037(10) 0.080(4) Uani 1 1 d . . . . .
C24 C 0.4932(15) 0.6775(13) -0.0260(12) 0.097(5) Uani 1 1 d . . . . .
C25 C 0.1972(13) 0.5848(12) -0.1427(11) 0.104(5) Uani 1 1 d . . . . .
H25A H 0.230052 0.536575 -0.207212 0.125 Uiso 1 1 calc R . . . .
H25B H 0.195374 0.656008 -0.152510 0.125 Uiso 1 1 calc R . . . .
C2 C 1.2651(15) 0.8834(13) 0.0818(13) 0.112(5) Uani 1 1 d . . . . .
H2 H 1.380781 0.902165 0.125599 0.134 Uiso 1 1 calc R . . . .
C10 C 0.6527(12) 0.6800(11) 0.2627(9) 0.083(4) Uani 1 1 d . . . . .
C1 C 1.1088(14) 0.8345(12) 0.1127(11) 0.093(4) Uani 1 1 d . . . . .
C5 C 0.9179(17) 0.8237(13) -0.0551(11) 0.111(5) Uani 1 1 d . . . . .
H5 H 0.802438 0.803400 -0.100115 0.134 Uiso 1 1 calc R . . . .
C20 C 0.5652(14) 0.7055(13) 0.4620(11) 0.087(4) Uani 1 1 d . . . . .
C15 C 0.4350(15) 0.6345(15) 0.4947(13) 0.104(5) Uani 1 1 d . . . . .
C19 C 0.6702(15) 0.8200(14) 0.5405(11) 0.100(4) Uani 1 1 d . . . . .
H19 H 0.751361 0.872555 0.519418 0.120 Uiso 1 1 calc R . . . .
C28 C 1.2573(12) 0.8237(12) 0.2883(11) 0.103(5) Uani 1 1 d . . . . .
H28A H 1.280879 0.889897 0.357968 0.154 Uiso 1 1 calc GR . . . .
H28B H 1.361439 0.834881 0.256443 0.154 Uiso 1 1 calc GR . . . .
H28C H 1.233813 0.753221 0.302953 0.154 Uiso 1 1 calc GR . . . .
O3 O 0.5345(13) 0.7130(16) -0.0945(11) 0.208(8) Uani 1 1 d . . . . .
C16 C 0.411(2) 0.6666(18) 0.6004(16) 0.116(5) Uani 1 1 d . . . . .
H16 H 0.322229 0.616829 0.620061 0.139 Uiso 1 1 calc R . . . .
C3 C 1.241(2) 0.9023(15) -0.0144(15) 0.132(6) Uani 1 1 d . . . . .
H3 H 1.345611 0.936833 -0.034233 0.158 Uiso 1 1 calc R . . . .
C18 C 0.6483(19) 0.8516(14) 0.6502(12) 0.115(5) Uani 1 1 d . . . . .
H18 H 0.720331 0.925299 0.705024 0.138 Uiso 1 1 calc R . . . .
C22 C 1.1578(17) 0.8545(15) 0.5675(13) 0.131(6) Uani 1 1 d . . . . .
H22A H 1.261702 0.831843 0.550494 0.158 Uiso 1 1 calc R . . . .
H22B H 1.090146 0.803405 0.600231 0.158 Uiso 1 1 calc R . . . .
C4 C 1.0713(17) 0.8746(13) -0.0885(12) 0.117(5) Uani 1 1 d . . . . .
H4 H 1.062713 0.889224 -0.154488 0.140 Uiso 1 1 calc R . . . .
C27 C 0.1989(14) 0.4305(13) 0.3998(12) 0.119(5) Uani 1 1 d . . . . .
H27A H 0.097297 0.455463 0.414278 0.179 Uiso 1 1 calc GR . . . .
H27B H 0.238319 0.405404 0.457751 0.179 Uiso 1 1 calc GR . . . .
H27C H 0.162875 0.366356 0.327090 0.179 Uiso 1 1 calc GR . . . .
C17 C 0.522(2) 0.776(2) 0.6790(14) 0.120(6) Uani 1 1 d . . . . .
H17 H 0.511121 0.799073 0.753580 0.144 Uiso 1 1 calc R . . . .
C26 C 0.0120(14) 0.5174(13) -0.1315(12) 0.125(6) Uani 1 1 d . . . . .
H26A H -0.079785 0.497466 -0.198192 0.188 Uiso 1 1 calc GR . . . .
H26B H -0.016456 0.565586 -0.066019 0.188 Uiso 1 1 calc GR . . . .
H26C H 0.015909 0.446621 -0.123153 0.188 Uiso 1 1 calc GR . . . .
C23 C 1.2206(19) 0.9779(16) 0.6485(14) 0.156(7) Uani 1 1 d . . . . .
H23A H 1.314595 1.025007 0.625959 0.235 Uiso 1 1 calc GR . . . .
H23B H 1.267854 0.983023 0.723053 0.235 Uiso 1 1 calc GR . . . .
H23C H 1.120202 1.006251 0.649455 0.235 Uiso 1 1 calc GR . . . .
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
C24 O4 C25 115.6(10) . . ?
C21 O1 C22 115.5(12) . . ?
C8 N1 C28 127.7(11) . . ?
C1 N1 C8 107.9(9) . . ?
C1 N1 C28 123.8(9) . . ?
C11 C12 C7 119.5(10) . . ?
C11 C12 C24 118.7(9) . . ?
C7 C12 C24 121.8(11) . . ?
C14 N2 C15 109.7(11) . . ?
C14 N2 C27 126.9(12) . . ?
C15 N2 C27 123.4(11) . . ?
N1 C8 C7 108.3(10) . . ?
C9 C8 N1 128.4(11) . . ?
C9 C8 C7 123.2(9) . . ?
O2 C21 O1 122.8(14) . . ?
O2 C21 C9 125.7(16) . . ?
O1 C21 C9 111.4(15) . . ?
N2 C14 H14 124.3 . . ?
N2 C14 C13 111.5(12) . . ?
C13 C14 H14 124.3 . . ?
C1 C6 C7 104.7(12) . . ?
C5 C6 C7 136.0(10) . . ?
C5 C6 C1 119.3(11) . . ?
C14 C13 C10 124.7(11) . . ?
C14 C13 C20 103.4(11) . . ?
C20 C13 C10 131.8(12) . . ?
C12 C11 H11 118.6 . . ?
C12 C11 C10 122.9(9) . . ?
C10 C11 H11 118.6 . . ?
C8 C9 C21 124.0(9) . . ?
C10 C9 C8 117.9(11) . . ?
C10 C9 C21 117.9(12) . . ?
C12 C7 C8 116.4(10) . . ?
C12 C7 C6 136.1(11) . . ?
C8 C7 C6 107.4(9) . . ?
O4 C24 C12 113.1(12) . . ?
O3 C24 O4 121.7(12) . . ?
O3 C24 C12 125.2(12) . . ?
O4 C25 H25A 110.7 . . ?
O4 C25 H25B 110.7 . . ?
O4 C25 C26 105.3(11) . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C3 C2 C1 116.8(14) . . ?
C11 C10 C13 117.1(8) . . ?
C11 C10 C9 119.8(11) . . ?
C9 C10 C13 123.1(11) . . ?
N1 C1 C6 111.7(10) . . ?
N1 C1 C2 127.1(13) . . ?
C2 C1 C6 121.2(14) . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.5(13) . . ?
C4 C5 H5 119.3 . . ?
C15 C20 C13 108.9(13) . . ?
C15 C20 C19 118.9(12) . . ?
C19 C20 C13 132.1(12) . . ?
C20 C15 N2 106.5(12) . . ?
C16 C15 N2 130.4(16) . . ?
C16 C15 C20 123.1(16) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 C20 117.6(14) . . ?
C18 C19 H19 121.2 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.6(15) . . ?
C17 C16 H16 121.2 . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.1(14) . . ?
C4 C3 H3 116.9 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(15) . . ?
C17 C18 H18 119.6 . . ?
O1 C22 H22A 109.9 . . ?
O1 C22 H22B 109.9 . . ?
O1 C22 C23 108.8(14) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C5 C4 C3 115.1(14) . . ?
C5 C4 H4 122.5 . . ?
C3 C4 H4 122.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(14) . . ?
C18 C17 H17 119.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O2 C21 1.165(16) . ?
O4 C24 1.307(13) . ?
O4 C25 1.455(13) . ?
O1 C21 1.333(17) . ?
O1 C22 1.449(15) . ?
N1 C8 1.398(11) . ?
N1 C1 1.365(14) . ?
N1 C28 1.450(14) . ?
C12 C11 1.379(15) . ?
C12 C7 1.411(13) . ?
C12 C24 1.489(17) . ?
N2 C14 1.341(14) . ?
N2 C15 1.391(15) . ?
N2 C27 1.472(14) . ?
C8 C9 1.396(16) . ?
C8 C7 1.424(15) . ?
C21 C9 1.495(18) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(15) . ?
C6 C7 1.450(15) . ?
C6 C1 1.410(15) . ?
C6 C5 1.388(17) . ?
C13 C10 1.474(15) . ?
C13 C20 1.465(16) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(15) . ?
C9 C10 1.385(12) . ?
C24 O3 1.165(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.526(15) . ?
C2 H2 0.9300 . ?
C2 C1 1.388(15) . ?
C2 C3 1.34(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.398(15) . ?
C20 C15 1.382(17) . ?
C20 C19 1.406(17) . ?
C15 C16 1.340(18) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.37(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.472(19) . ?
C4 H4 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C17 H17 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
