#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025433.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_4025433
loop_
_publ_author_name
'Guijie Li'
'Yuanhong Liu'
_publ_section_title
;
 Gold-Catalyzed Intramolecular Indole/Alkyne Cyclization Cascades through
 a Heterolytic Fragmentation: 1,5-Indole Migration and Allenylation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3526
_journal_page_last               3528
_journal_paper_doi               10.1021/jo1005125
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C34 H27 N O'
_chemical_formula_weight         465.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.959(2)
_cell_angle_beta                 106.957(2)
_cell_angle_gamma                109.062(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6175(10)
_cell_length_b                   12.5672(12)
_cell_length_c                   12.7864(14)
_cell_measurement_reflns_used    626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.211
_cell_measurement_theta_min      4.700
_cell_volume                     1274.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7338
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(3.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0602P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                1633
_reflns_number_total             5164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1005125_si_002.cif
_cod_data_source_block           cd29295
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025433
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.1046(3) 0.9067(3) 0.3844(3) 0.0837(10) Uani 1 1 d . . .
N1 N 0.3117(3) 0.6971(2) 0.3521(3) 0.0501(8) Uani 1 1 d . . .
C1 C 0.5711(4) 0.8991(3) 0.2571(3) 0.0444(9) Uani 1 1 d . . .
C2 C 0.7009(4) 0.9076(3) 0.2378(3) 0.0479(9) Uani 1 1 d . . .
C3 C 0.8395(4) 0.9288(3) 0.2288(3) 0.0455(9) Uani 1 1 d . . .
C4 C 0.9903(4) 1.0347(3) 0.3293(3) 0.0472(9) Uani 1 1 d . . .
C5 C 1.0532(5) 1.1568(3) 0.3174(4) 0.0693(12) Uani 1 1 d . . .
H5A H 1.1698 1.2051 0.3504 0.083 Uiso 1 1 calc R . .
H5B H 0.9925 1.1611 0.2446 0.083 Uiso 1 1 calc R . .
C6 C 0.9794(5) 1.1479(3) 0.4018(4) 0.0655(11) Uani 1 1 d . . .
H6A H 0.8733 1.1466 0.3808 0.079 Uiso 1 1 calc R . .
H6B H 1.0505 1.1906 0.4867 0.079 Uiso 1 1 calc R . .
C7 C 1.1158(5) 1.0088(4) 0.3977(4) 0.0680(12) Uani 1 1 d . . .
H7 H 1.2119 1.0759 0.4560 0.082 Uiso 1 1 calc R . .
C8 C 0.4914(4) 0.8079(3) 0.2977(3) 0.0426(8) Uani 1 1 d . . .
C9 C 0.3593(4) 0.7947(3) 0.3214(3) 0.0488(9) Uani 1 1 d . . .
H9 H 0.3078 0.8455 0.3172 0.059 Uiso 1 1 calc R . .
C10 C 0.4153(4) 0.6442(3) 0.3474(3) 0.0464(9) Uani 1 1 d . . .
C11 C 0.5301(4) 0.7106(3) 0.3143(3) 0.0436(8) Uani 1 1 d . . .
C12 C 0.6502(4) 0.6740(3) 0.3040(3) 0.0504(9) Uani 1 1 d . . .
H12 H 0.7269 0.7159 0.2811 0.060 Uiso 1 1 calc R . .
C13 C 0.6515(5) 0.5741(3) 0.3287(3) 0.0610(11) Uani 1 1 d . . .
H13 H 0.7303 0.5487 0.3220 0.073 Uiso 1 1 calc R . .
C14 C 0.5389(5) 0.5109(3) 0.3632(4) 0.0631(11) Uani 1 1 d . . .
H14 H 0.5455 0.4453 0.3811 0.076 Uiso 1 1 calc R . .
C15 C 0.4169(5) 0.5427(3) 0.3717(3) 0.0587(10) Uani 1 1 d . . .
H15 H 0.3393 0.4986 0.3928 0.070 Uiso 1 1 calc R . .
C16 C 0.1761(4) 0.6577(3) 0.3844(4) 0.0601(11) Uani 1 1 d . . .
H16A H 0.1465 0.7248 0.4053 0.072 Uiso 1 1 calc R . .
H16B H 0.2109 0.6412 0.4550 0.072 Uiso 1 1 calc R . .
C17 C 0.0295(5) 0.5454(3) 0.2876(4) 0.0609(11) Uani 1 1 d . . .
C18 C -0.0389(5) 0.4410(4) 0.3065(5) 0.0787(14) Uani 1 1 d . . .
H18 H 0.0104 0.4387 0.3796 0.094 Uiso 1 1 calc R . .
C19 C -0.1794(6) 0.3401(5) 0.2184(7) 0.109(2) Uani 1 1 d . . .
H19 H -0.2240 0.2703 0.2320 0.131 Uiso 1 1 calc R . .
C20 C -0.2516(6) 0.3436(5) 0.1121(7) 0.119(2) Uani 1 1 d . . .
H20 H -0.3468 0.2758 0.0535 0.143 Uiso 1 1 calc R . .
C21 C -0.1882(6) 0.4440(5) 0.0886(5) 0.113(2) Uani 1 1 d . . .
H21 H -0.2384 0.4449 0.0149 0.136 Uiso 1 1 calc R . .
C22 C -0.0460(6) 0.5453(4) 0.1783(5) 0.0893(15) Uani 1 1 d . . .
H22 H -0.0013 0.6144 0.1637 0.107 Uiso 1 1 calc R . .
C23 C 0.5038(4) 0.9875(3) 0.2369(3) 0.0419(8) Uani 1 1 d . . .
C24 C 0.5037(4) 1.0713(3) 0.3339(4) 0.0552(10) Uani 1 1 d . . .
H24 H 0.5397 1.0685 0.4085 0.066 Uiso 1 1 calc R . .
C25 C 0.4508(4) 1.1586(3) 0.3213(4) 0.0620(11) Uani 1 1 d . . .
H25 H 0.4531 1.2150 0.3873 0.074 Uiso 1 1 calc R . .
C26 C 0.3953(4) 1.1620(4) 0.2121(4) 0.0644(12) Uani 1 1 d . . .
H26 H 0.3590 1.2204 0.2031 0.077 Uiso 1 1 calc R . .
C27 C 0.3931(5) 1.0792(4) 0.1153(4) 0.0667(11) Uani 1 1 d . . .
H27 H 0.3540 1.0806 0.0402 0.080 Uiso 1 1 calc R . .
C28 C 0.4491(4) 0.9940(3) 0.1297(4) 0.0553(10) Uani 1 1 d . . .
H28 H 0.4492 0.9394 0.0639 0.066 Uiso 1 1 calc R . .
C29 C 0.8494(4) 0.8493(3) 0.1238(3) 0.0471(9) Uani 1 1 d . . .
C30 C 0.9873(5) 0.8849(4) 0.1022(4) 0.0693(12) Uani 1 1 d . . .
H30 H 1.0746 0.9617 0.1525 0.083 Uiso 1 1 calc R . .
C31 C 0.9961(5) 0.8072(4) 0.0067(4) 0.0838(15) Uani 1 1 d . . .
H31 H 1.0893 0.8330 -0.0065 0.101 Uiso 1 1 calc R . .
C32 C 0.8716(5) 0.6938(4) -0.0683(4) 0.0775(13) Uani 1 1 d . . .
H32 H 0.8789 0.6421 -0.1321 0.093 Uiso 1 1 calc R . .
C33 C 0.7344(5) 0.6574(4) -0.0477(4) 0.0661(11) Uani 1 1 d . . .
H33 H 0.6481 0.5801 -0.0983 0.079 Uiso 1 1 calc R . .
C34 C 0.7235(4) 0.7336(3) 0.0467(3) 0.0548(10) Uani 1 1 d . . .
H34 H 0.6297 0.7070 0.0590 0.066 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 0.0033 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
C9 N1 C10 107.5(3) . . ?
C9 N1 C16 125.9(3) . . ?
C10 N1 C16 126.6(3) . . ?
C2 C1 C8 122.9(3) . . ?
C2 C1 C23 117.9(3) . . ?
C8 C1 C23 119.2(3) . . ?
C1 C2 C3 173.4(4) . . ?
C2 C3 C29 121.9(3) . . ?
C2 C3 C4 118.2(3) . . ?
C29 C3 C4 119.9(3) . . ?
C7 C4 C3 118.6(3) . . ?
C7 C4 C5 114.6(3) . . ?
C3 C4 C5 118.5(3) . . ?
C7 C4 C6 114.1(3) . . ?
C3 C4 C6 119.1(3) . . ?
C5 C4 C6 57.4(2) . . ?
C6 C5 C4 61.3(2) . . ?
C6 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
C6 C5 H5B 117.6 . . ?
C4 C5 H5B 117.6 . . ?
H5A C5 H5B 114.7 . . ?
C5 C6 C4 61.3(2) . . ?
C5 C6 H6A 117.6 . . ?
C4 C6 H6A 117.6 . . ?
C5 C6 H6B 117.6 . . ?
C4 C6 H6B 117.6 . . ?
H6A C6 H6B 114.7 . . ?
O1 C7 C4 125.1(4) . . ?
O1 C7 H7 117.5 . . ?
C4 C7 H7 117.5 . . ?
C9 C8 C11 105.8(3) . . ?
C9 C8 C1 126.4(3) . . ?
C11 C8 C1 127.7(3) . . ?
C8 C9 N1 111.3(3) . . ?
C8 C9 H9 124.3 . . ?
N1 C9 H9 124.3 . . ?
N1 C10 C15 129.0(3) . . ?
N1 C10 C11 108.8(3) . . ?
C15 C10 C11 122.2(3) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 C8 106.6(3) . . ?
C12 C11 C8 134.2(3) . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.7(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 117.0(4) . . ?
C14 C15 H15 121.5 . . ?
C10 C15 H15 121.5 . . ?
N1 C16 C17 114.1(3) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C22 C17 C18 118.0(4) . . ?
C22 C17 C16 120.4(4) . . ?
C18 C17 C16 121.6(5) . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.8(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.2(6) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 121.5(5) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C28 C23 C24 117.6(3) . . ?
C28 C23 C1 123.6(3) . . ?
C24 C23 C1 118.8(3) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 122.0(4) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C34 C29 C30 117.3(3) . . ?
C34 C29 C3 120.9(3) . . ?
C30 C29 C3 121.7(3) . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.5(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 121.3(4) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
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 C7 1.211(4) . ?
N1 C9 1.368(4) . ?
N1 C10 1.373(4) . ?
N1 C16 1.457(4) . ?
C1 C2 1.318(4) . ?
C1 C8 1.467(4) . ?
C1 C23 1.499(4) . ?
C2 C3 1.318(4) . ?
C3 C29 1.486(4) . ?
C3 C4 1.495(4) . ?
C4 C7 1.458(5) . ?
C4 C5 1.523(5) . ?
C4 C6 1.524(5) . ?
C5 C6 1.464(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.360(4) . ?
C8 C11 1.440(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.398(5) . ?
C10 C11 1.399(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.494(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.374(6) . ?
C17 C18 1.383(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.353(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.385(4) . ?
C29 C30 1.389(5) . ?
C30 C31 1.383(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
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
C8 C1 C2 C3 -115(3) . . . . ?
C23 C1 C2 C3 64(3) . . . . ?
C1 C2 C3 C29 -168(3) . . . . ?
C1 C2 C3 C4 14(3) . . . . ?
C2 C3 C4 C7 115.9(4) . . . . ?
C29 C3 C4 C7 -62.7(5) . . . . ?
C2 C3 C4 C5 -97.4(4) . . . . ?
C29 C3 C4 C5 84.0(4) . . . . ?
C2 C3 C4 C6 -30.9(5) . . . . ?
C29 C3 C4 C6 150.4(3) . . . . ?
C7 C4 C5 C6 -103.9(4) . . . . ?
C3 C4 C5 C6 108.1(4) . . . . ?
C7 C4 C6 C5 104.8(4) . . . . ?
C3 C4 C6 C5 -106.9(4) . . . . ?
C3 C4 C7 O1 -4.5(6) . . . . ?
C5 C4 C7 O1 -152.4(4) . . . . ?
C6 C4 C7 O1 143.9(4) . . . . ?
C2 C1 C8 C9 178.8(4) . . . . ?
C23 C1 C8 C9 -0.9(5) . . . . ?
C2 C1 C8 C11 -4.8(6) . . . . ?
C23 C1 C8 C11 175.5(3) . . . . ?
C11 C8 C9 N1 0.2(4) . . . . ?
C1 C8 C9 N1 177.2(3) . . . . ?
C10 N1 C9 C8 -0.5(4) . . . . ?
C16 N1 C9 C8 179.2(3) . . . . ?
C9 N1 C10 C15 179.6(4) . . . . ?
C16 N1 C10 C15 -0.1(6) . . . . ?
C9 N1 C10 C11 0.5(4) . . . . ?
C16 N1 C10 C11 -179.1(3) . . . . ?
N1 C10 C11 C12 179.7(3) . . . . ?
C15 C10 C11 C12 0.6(5) . . . . ?
N1 C10 C11 C8 -0.4(4) . . . . ?
C15 C10 C11 C8 -179.5(3) . . . . ?
C9 C8 C11 C10 0.1(4) . . . . ?
C1 C8 C11 C10 -176.8(3) . . . . ?
C9 C8 C11 C12 180.0(4) . . . . ?
C1 C8 C11 C12 3.0(6) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C8 C11 C12 C13 179.3(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C10 -1.9(6) . . . . ?
N1 C10 C15 C14 -178.2(4) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
C9 N1 C16 C17 103.7(4) . . . . ?
C10 N1 C16 C17 -76.7(4) . . . . ?
N1 C16 C17 C22 -59.6(5) . . . . ?
N1 C16 C17 C18 123.4(4) . . . . ?
C22 C17 C18 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 176.5(4) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C18 C17 C22 C21 0.6(7) . . . . ?
C16 C17 C22 C21 -176.5(4) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C2 C1 C23 C28 60.8(4) . . . . ?
C8 C1 C23 C28 -119.5(4) . . . . ?
C2 C1 C23 C24 -116.3(4) . . . . ?
C8 C1 C23 C24 63.4(4) . . . . ?
C28 C23 C24 C25 -0.6(5) . . . . ?
C1 C23 C24 C25 176.7(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C24 C23 C28 C27 -0.7(5) . . . . ?
C1 C23 C28 C27 -177.8(3) . . . . ?
C26 C27 C28 C23 1.4(6) . . . . ?
C2 C3 C29 C34 -16.4(5) . . . . ?
C4 C3 C29 C34 162.2(3) . . . . ?
C2 C3 C29 C30 166.8(3) . . . . ?
C4 C3 C29 C30 -14.6(5) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
C3 C29 C30 C31 177.4(4) . . . . ?
C29 C30 C31 C32 -0.5(7) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C33 C34 C29 0.1(6) . . . . ?
C30 C29 C34 C33 -0.3(5) . . . . ?
C3 C29 C34 C33 -177.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659205
