#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/74/7157428.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_7157428
loop_
_publ_author_name
'Li, Ming'
'Yao, Tian-Yu'
'Sun, Sheng-Zheng'
'Yan, Ting-Xun'
'Wen, Li-Rong'
'Zhang, Lin-Bao'
_publ_section_title
;
 The ruthenium(ii)-catalyzed C-H olefination of indoles with alkynes: the
 facile construction of tetrasubstituted alkenes under aqueous conditions.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3158
_journal_page_last               3163
_journal_paper_doi               10.1039/d0ob00508h
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C26 H24 N2 O2'
_chemical_formula_sum            'C26 H24 N2 O2'
_chemical_formula_weight         396.47
_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_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-08 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.0430(10)
_cell_angle_beta                 104.128(2)
_cell_angle_gamma                92.353(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7780(2)
_cell_length_b                   10.6122(2)
_cell_length_c                   11.1756(2)
_cell_measurement_reflns_used    10250
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      75.2220
_cell_measurement_theta_min      4.2210
_cell_volume                     1089.87(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00   3.00   0.50    0.08    --  -47.20 108.00 159.00  178
  2  ω      3.00  86.00   0.50    0.08    --   47.20-108.00  62.00  166
  3  ω   -161.00 -98.00   0.50    0.08    --  -99.00-108.00  62.00  126
  4  ω   -110.00 -26.00   0.50    0.08    --  -99.00 108.00 159.00  168
  5  ω     65.00 109.00   0.50    0.08    --  103.25-108.00  62.00   88
  6  ω     86.00 162.00   0.50    0.08    --  103.25 108.00 159.00  152
  7  ω   -102.00 -72.00   0.50    0.08    --  -47.20-125.00  90.00   60
  8  ω   -117.00 -76.00   0.50    0.08    --  -47.20-125.00-180.00   82
  9  ω    -18.00  56.00   0.50    0.08    --   47.20 -57.00  30.00  148
 10  ω    -16.00  57.00   0.50    0.08    --   47.20 -19.00  60.00  146
 11  ω    -21.00  37.00   0.50    0.08    --   47.20 -38.00 150.00  116
 12  ω   -146.00-100.00   0.50    0.08    --  -99.00 -94.00 120.00   92
 13  ω   -114.00 -78.00   0.50    0.08    --  -99.00  61.00   0.00   72
 14  ω   -101.00 -76.00   0.50    0.08    --  -99.00 -77.00 150.00   50
 15  ω   -111.00 -25.00   0.50    0.08    --  -99.00  30.00-150.00  172
 16  ω   -123.00 -71.00   0.50    0.08    --  -99.00-125.00 -60.00  104
 17  ω    -86.00 -26.00   0.50    0.08    --  -99.00 125.00 -90.00  120
 18  ω    -61.00 -27.00   0.50    0.08    --  -99.00  61.00   0.00   68
 19  ω   -162.00-110.00   0.50    0.08    --  -99.00 -77.00 150.00  104
 20  ω    -77.00 -51.00   0.50    0.08    --  -99.00  45.00  90.00   52
 21  ω   -168.00-132.00   0.50    0.08    --  -99.00-125.00 -60.00   72
 22  ω     40.00  87.00   0.50    0.08    --  103.25 -61.00  90.00   94
 23  ω    122.00 169.00   0.50    0.08    --  103.25  45.00 -30.00   94
 24  ω     75.00 122.00   0.50    0.08    --  103.25 -77.00-150.00   94
 25  ω     91.00 169.00   0.50    0.08    --  103.25  30.00  90.00  156
 26  ω     91.00 117.00   0.50    0.08    --  103.25-125.00  60.00   52
 27  ω     49.00  86.00   0.50    0.08    --  103.25-125.00  60.00   74
 28  ω     65.00  91.00   0.50    0.08    --  103.25 -94.00-150.00   52
 29  ω     31.00 114.00   0.50    0.08    --  103.25-125.00 -90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1514368000
_diffrn_orient_matrix_UB_12      -0.0697603000
_diffrn_orient_matrix_UB_13      -0.0512767000
_diffrn_orient_matrix_UB_21      -0.0255518000
_diffrn_orient_matrix_UB_22      0.0447330000
_diffrn_orient_matrix_UB_23      0.1331167000
_diffrn_orient_matrix_UB_31      -0.0555518000
_diffrn_orient_matrix_UB_32      0.1247794000
_diffrn_orient_matrix_UB_33      -0.0335918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12136
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.299
_diffrn_reflns_theta_min         4.206
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0395
_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)+(0.0513P)²+0.2986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00508h2.cif
_cod_data_source_block           tx158
_cod_depositor_comments          'Adding full bibliography for 7157428.cif.'
_cod_database_code               7157428
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNO
_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.
;
_reflns_odcompleteness_completeness 99.08
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.747
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
O1 O 0.37646(9) 0.77065(9) 0.88060(8) 0.0407(2) Uani 1 1 d . . . . .
O2 O 0.37194(11) 0.75350(9) 0.56636(8) 0.0434(2) Uani 1 1 d . . . . .
N1 N 0.51526(10) 0.42057(9) 0.82377(9) 0.0303(2) Uani 1 1 d . . . . .
N2 N 0.32809(11) 0.78992(10) 0.67895(10) 0.0344(2) Uani 1 1 d . . . . .
C1 C 0.31336(12) 0.35139(11) 0.66858(11) 0.0301(2) Uani 1 1 d . . . . .
C2 C 0.18900(13) 0.26760(12) 0.60503(12) 0.0369(3) Uani 1 1 d . . . . .
H2 H 0.129117 0.281402 0.531565 0.044 Uiso 1 1 calc R . . . .
C3 C 0.15724(14) 0.16464(13) 0.65338(14) 0.0446(3) Uani 1 1 d . . . . .
H3 H 0.075126 0.108937 0.611848 0.054 Uiso 1 1 calc R . . . .
C4 C 0.24603(16) 0.14247(13) 0.76348(15) 0.0494(4) Uani 1 1 d . . . . .
H4 H 0.220996 0.072919 0.794333 0.059 Uiso 1 1 calc R . . . .
C5 C 0.37019(15) 0.22133(13) 0.82775(14) 0.0429(3) Uani 1 1 d . . . . .
H5 H 0.429699 0.205832 0.900567 0.051 Uiso 1 1 calc R . . . .
C6 C 0.40233(12) 0.32538(11) 0.77844(11) 0.0313(2) Uani 1 1 d . . . . .
C7 C 0.49770(11) 0.50660(10) 0.74594(10) 0.0273(2) Uani 1 1 d . . . . .
C8 C 0.37599(12) 0.46665(11) 0.64996(11) 0.0302(2) Uani 1 1 d . . . . .
H8 H 0.340809 0.507201 0.584811 0.036 Uiso 1 1 calc R . . . .
C9 C 0.62979(13) 0.43085(13) 0.93734(12) 0.0391(3) Uani 1 1 d . . . . .
H9A H 0.710401 0.394348 0.913706 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.599292 0.384303 0.992141 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.655368 0.520694 0.981233 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.60398(11) 0.61856(10) 0.76954(10) 0.0276(2) Uani 1 1 d . . . . .
C11 C 0.56395(12) 0.73949(11) 0.77686(10) 0.0277(2) Uani 1 1 d . . . . .
C12 C 0.41508(12) 0.76423(10) 0.78358(11) 0.0286(2) Uani 1 1 d . . . . .
C13 C 0.17542(14) 0.78043(15) 0.65917(16) 0.0500(4) Uani 1 1 d . . . . .
H13A H 0.135546 0.835022 0.604592 0.075 Uiso 1 1 calc GR . . . .
H13B H 0.153188 0.808076 0.739538 0.075 Uiso 1 1 calc GR . . . .
H13C H 0.136487 0.691926 0.620298 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.3918(2) 0.86572(18) 0.51833(16) 0.0640(5) Uani 1 1 d . . . . .
H14A H 0.430831 0.841813 0.446438 0.096 Uiso 1 1 calc GR . . . .
H14B H 0.455568 0.931499 0.583670 0.096 Uiso 1 1 calc GR . . . .
H14C H 0.302115 0.898822 0.492783 0.096 Uiso 1 1 calc GR . . . .
C15 C 0.75315(12) 0.58708(11) 0.78101(11) 0.0300(2) Uani 1 1 d . . . . .
C16 C 0.77956(13) 0.47852(12) 0.69735(12) 0.0376(3) Uani 1 1 d . . . . .
H16 H 0.704942 0.428881 0.633360 0.045 Uiso 1 1 calc R . . . .
C17 C 0.91642(16) 0.44336(15) 0.70835(15) 0.0499(4) Uani 1 1 d . . . . .
H17 H 0.933100 0.370884 0.651258 0.060 Uiso 1 1 calc R . . . .
C18 C 1.02753(15) 0.51530(17) 0.80340(16) 0.0557(4) Uani 1 1 d . . . . .
H18 H 1.119283 0.491924 0.810597 0.067 Uiso 1 1 calc R . . . .
C19 C 1.00170(15) 0.62229(16) 0.88784(17) 0.0546(4) Uani 1 1 d . . . . .
H19 H 1.076468 0.670624 0.952612 0.066 Uiso 1 1 calc R . . . .
C20 C 0.86578(13) 0.65862(13) 0.87734(13) 0.0410(3) Uani 1 1 d . . . . .
H20 H 0.849769 0.731066 0.934865 0.049 Uiso 1 1 calc R . . . .
C21 C 0.65805(12) 0.85639(11) 0.78516(11) 0.0301(2) Uani 1 1 d . . . . .
C22 C 0.66176(14) 0.97037(12) 0.87653(13) 0.0409(3) Uani 1 1 d . . . . .
H22 H 0.603777 0.973827 0.931687 0.049 Uiso 1 1 calc R . . . .
C23 C 0.75108(18) 1.07891(13) 0.88616(16) 0.0549(4) Uani 1 1 d . . . . .
H23 H 0.753452 1.154433 0.948338 0.066 Uiso 1 1 calc R . . . .
C24 C 0.83685(17) 1.07578(13) 0.80391(16) 0.0514(4) Uani 1 1 d . . . . .
H24 H 0.897617 1.148453 0.811192 0.062 Uiso 1 1 calc R . . . .
C25 C 0.83140(15) 0.96377(13) 0.71092(14) 0.0448(3) Uani 1 1 d . . . . .
H25 H 0.887803 0.961373 0.654569 0.054 Uiso 1 1 calc R . . . .
C26 C 0.74233(14) 0.85496(12) 0.70116(12) 0.0383(3) Uani 1 1 d . . . . .
H26 H 0.738867 0.780188 0.637778 0.046 Uiso 1 1 calc R . . . .
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
N2 O2 C14 109.91(11) . . ?
C6 N1 C7 108.55(9) . . ?
C6 N1 C9 125.25(10) . . ?
C7 N1 C9 126.16(10) . . ?
O2 N2 C13 113.98(10) . . ?
C12 N2 O2 115.45(9) . . ?
C12 N2 C13 121.51(11) . . ?
C2 C1 C6 118.56(11) . . ?
C2 C1 C8 134.41(12) . . ?
C6 C1 C8 107.01(10) . . ?
C3 C2 C1 118.95(12) . . ?
C2 C3 C4 121.26(12) . . ?
C5 C4 C3 121.63(13) . . ?
C4 C5 C6 117.02(13) . . ?
N1 C6 C1 107.76(10) . . ?
N1 C6 C5 129.65(12) . . ?
C5 C6 C1 122.56(11) . . ?
N1 C7 C10 121.08(10) . . ?
C8 C7 N1 109.46(10) . . ?
C8 C7 C10 129.42(10) . . ?
C7 C8 C1 107.22(10) . . ?
C7 C10 C15 115.67(9) . . ?
C11 C10 C7 120.47(10) . . ?
C11 C10 C15 123.84(10) . . ?
C10 C11 C12 119.62(10) . . ?
C10 C11 C21 125.12(10) . . ?
C21 C11 C12 115.20(9) . . ?
O1 C12 N2 120.96(11) . . ?
O1 C12 C11 122.32(10) . . ?
N2 C12 C11 116.50(10) . . ?
C16 C15 C10 118.97(10) . . ?
C16 C15 C20 118.81(11) . . ?
C20 C15 C10 122.12(10) . . ?
C15 C16 C17 120.55(12) . . ?
C18 C17 C16 120.28(13) . . ?
C17 C18 C19 119.44(13) . . ?
C18 C19 C20 120.76(13) . . ?
C19 C20 C15 120.15(12) . . ?
C22 C21 C11 120.27(10) . . ?
C22 C21 C26 118.64(11) . . ?
C26 C21 C11 121.08(10) . . ?
C23 C22 C21 120.52(12) . . ?
C24 C23 C22 120.44(12) . . ?
C25 C24 C23 119.39(12) . . ?
C24 C25 C26 120.31(12) . . ?
C25 C26 C21 120.66(11) . . ?
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
O1 C12 1.2212(14) . ?
O2 N2 1.4050(14) . ?
O2 C14 1.4367(17) . ?
N1 C6 1.3787(14) . ?
N1 C7 1.3849(14) . ?
N1 C9 1.4528(15) . ?
N2 C12 1.3574(15) . ?
N2 C13 1.4505(17) . ?
C1 C2 1.4065(16) . ?
C1 C6 1.4112(17) . ?
C1 C8 1.4248(16) . ?
C2 C3 1.3794(19) . ?
C3 C4 1.396(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.3974(17) . ?
C7 C8 1.3699(16) . ?
C7 C10 1.4780(15) . ?
C10 C11 1.3476(16) . ?
C10 C15 1.4912(15) . ?
C11 C12 1.5065(15) . ?
C11 C21 1.4856(15) . ?
C15 C16 1.3871(17) . ?
C15 C20 1.3899(17) . ?
C16 C17 1.3880(19) . ?
C17 C18 1.376(2) . ?
C18 C19 1.378(2) . ?
C19 C20 1.3838(19) . ?
C21 C22 1.3885(17) . ?
C21 C26 1.3903(17) . ?
C22 C23 1.3845(18) . ?
C23 C24 1.384(2) . ?
C24 C25 1.381(2) . ?
C25 C26 1.3848(18) . ?
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
O2 N2 C12 O1 -167.27(10) . . . . ?
O2 N2 C12 C11 17.93(14) . . . . ?
N1 C7 C8 C1 0.57(13) . . . . ?
N1 C7 C10 C11 -128.53(12) . . . . ?
N1 C7 C10 C15 52.84(14) . . . . ?
C1 C2 C3 C4 -0.06(19) . . . . ?
C2 C1 C6 N1 -179.43(10) . . . . ?
C2 C1 C6 C5 -1.30(17) . . . . ?
C2 C1 C8 C7 178.59(12) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C4 C5 C6 N1 178.09(12) . . . . ?
C4 C5 C6 C1 0.40(19) . . . . ?
C6 N1 C7 C8 -0.96(13) . . . . ?
C6 N1 C7 C10 -178.96(9) . . . . ?
C6 C1 C2 C3 1.10(17) . . . . ?
C6 C1 C8 C7 0.02(12) . . . . ?
C7 N1 C6 C1 0.95(12) . . . . ?
C7 N1 C6 C5 -177.01(12) . . . . ?
C7 C10 C11 C12 10.52(16) . . . . ?
C7 C10 C11 C21 -172.52(10) . . . . ?
C7 C10 C15 C16 42.02(15) . . . . ?
C7 C10 C15 C20 -134.21(12) . . . . ?
C8 C1 C2 C3 -177.35(12) . . . . ?
C8 C1 C6 N1 -0.59(12) . . . . ?
C8 C1 C6 C5 177.54(11) . . . . ?
C8 C7 C10 C11 53.91(17) . . . . ?
C8 C7 C10 C15 -124.72(13) . . . . ?
C9 N1 C6 C1 178.62(11) . . . . ?
C9 N1 C6 C5 0.7(2) . . . . ?
C9 N1 C7 C8 -178.60(11) . . . . ?
C9 N1 C7 C10 3.40(17) . . . . ?
C10 C7 C8 C1 178.35(10) . . . . ?
C10 C11 C12 O1 75.92(15) . . . . ?
C10 C11 C12 N2 -109.36(12) . . . . ?
C10 C11 C21 C22 -131.46(13) . . . . ?
C10 C11 C21 C26 49.47(17) . . . . ?
C10 C15 C16 C17 -177.47(12) . . . . ?
C10 C15 C20 C19 177.00(13) . . . . ?
C11 C10 C15 C16 -136.56(12) . . . . ?
C11 C10 C15 C20 47.21(17) . . . . ?
C11 C21 C22 C23 178.85(14) . . . . ?
C11 C21 C26 C25 -178.96(12) . . . . ?
C12 C11 C21 C22 45.61(15) . . . . ?
C12 C11 C21 C26 -133.45(12) . . . . ?
C13 N2 C12 O1 -22.22(17) . . . . ?
C13 N2 C12 C11 162.98(11) . . . . ?
C14 O2 N2 C12 -120.19(12) . . . . ?
C14 O2 N2 C13 92.12(14) . . . . ?
C15 C10 C11 C12 -170.96(10) . . . . ?
C15 C10 C11 C21 5.99(18) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C15 C20 C19 0.8(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C15 0.1(2) . . . . ?
C20 C15 C16 C17 -1.1(2) . . . . ?
C21 C11 C12 O1 -101.33(13) . . . . ?
C21 C11 C12 N2 73.39(13) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C21 C26 C25 2.0(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C26 C21 C22 C23 -2.1(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353339
