#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025434.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_4025434
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            'C35 H29 N O2'
_chemical_formula_weight         495.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.799(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7594(10)
_cell_length_b                   18.7562(19)
_cell_length_c                   15.1482(16)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.721
_cell_measurement_theta_min      5.151
_cell_volume                     2692.8(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14123
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7778
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_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+(0.0221P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2187
_reflns_number_total             5004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1005125_si_003.cif
_cod_data_source_block           cd29308
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4025434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.3606(2) 0.00567(10) 0.24326(14) 0.0553(6) Uani 1 1 d . . .
O1 O -0.26883(19) 0.04540(9) 0.39587(13) 0.0725(6) Uani 1 1 d . . .
O2 O 0.6707(2) 0.23531(10) 0.65684(13) 0.0844(6) Uani 1 1 d . . .
C1 C 0.2129(3) 0.11550(12) 0.39713(16) 0.0449(6) Uani 1 1 d . . .
C2 C 0.0847(3) 0.13229(12) 0.40476(15) 0.0483(6) Uani 1 1 d . . .
C3 C -0.0379(2) 0.14893(12) 0.42173(15) 0.0435(6) Uani 1 1 d . . .
C4 C -0.0843(2) 0.10944(12) 0.49543(15) 0.0454(6) Uani 1 1 d . . .
C5 C -0.0672(3) 0.14589(14) 0.58687(16) 0.0625(7) Uani 1 1 d . . .
H5A H -0.0271 0.1935 0.5936 0.075 Uiso 1 1 calc R . .
H5B H -0.1392 0.1375 0.6201 0.075 Uiso 1 1 calc R . .
C6 C 0.0266(3) 0.08633(14) 0.57848(16) 0.0621(8) Uani 1 1 d . . .
H6A H 0.0122 0.0414 0.6066 0.075 Uiso 1 1 calc R . .
H6B H 0.1243 0.0974 0.5802 0.075 Uiso 1 1 calc R . .
C7 C -0.2036(3) 0.06053(13) 0.47137(19) 0.0602(7) Uani 1 1 d . . .
H7 H -0.2320 0.0388 0.5193 0.072 Uiso 1 1 calc R . .
C8 C 0.2407(3) 0.06660(12) 0.32868(15) 0.0431(6) Uani 1 1 d . . .
C9 C 0.3711(3) 0.05076(12) 0.31568(16) 0.0493(6) Uani 1 1 d . . .
H9 H 0.4556 0.0682 0.3512 0.059 Uiso 1 1 calc R . .
C10 C 0.2200(3) -0.00682(12) 0.20531(17) 0.0513(7) Uani 1 1 d . . .
C11 C 0.1421(3) 0.03030(12) 0.25753(16) 0.0472(6) Uani 1 1 d . . .
C12 C -0.0058(3) 0.02772(13) 0.23025(18) 0.0599(7) Uani 1 1 d . . .
H12 H -0.0606 0.0519 0.2630 0.072 Uiso 1 1 calc R . .
C13 C -0.0685(3) -0.01122(15) 0.1542(2) 0.0760(9) Uani 1 1 d . . .
H13 H -0.1664 -0.0127 0.1353 0.091 Uiso 1 1 calc R . .
C14 C 0.0117(4) -0.04826(16) 0.1055(2) 0.0815(10) Uani 1 1 d . . .
H14 H -0.0339 -0.0747 0.0551 0.098 Uiso 1 1 calc R . .
C15 C 0.1566(3) -0.04712(14) 0.12933(19) 0.0701(8) Uani 1 1 d . . .
H15 H 0.2099 -0.0721 0.0963 0.084 Uiso 1 1 calc R . .
C16 C 0.4787(3) -0.01060(13) 0.20217(18) 0.0618(8) Uani 1 1 d . . .
H16A H 0.4575 -0.0538 0.1664 0.074 Uiso 1 1 calc R . .
H16B H 0.5626 -0.0194 0.2501 0.074 Uiso 1 1 calc R . .
C17 C 0.5084(3) 0.04884(14) 0.14210(17) 0.0542(7) Uani 1 1 d . . .
C18 C 0.4243(3) 0.05969(15) 0.05584(19) 0.0684(8) Uani 1 1 d . . .
H18 H 0.3484 0.0294 0.0337 0.082 Uiso 1 1 calc R . .
C19 C 0.4515(4) 0.11476(17) 0.00201(19) 0.0775(9) Uani 1 1 d . . .
H19 H 0.3933 0.1219 -0.0556 0.093 Uiso 1 1 calc R . .
C20 C 0.5642(4) 0.15887(16) 0.0335(2) 0.0829(10) Uani 1 1 d . . .
H20 H 0.5843 0.1953 -0.0031 0.100 Uiso 1 1 calc R . .
C21 C 0.6463(4) 0.14918(17) 0.1181(2) 0.0958(11) Uani 1 1 d . . .
H21 H 0.7225 0.1794 0.1399 0.115 Uiso 1 1 calc R . .
C22 C 0.6178(3) 0.09477(17) 0.1725(2) 0.0789(9) Uani 1 1 d . . .
H22 H 0.6743 0.0893 0.2309 0.095 Uiso 1 1 calc R . .
C23 C 0.3351(2) 0.14904(12) 0.46276(16) 0.0447(6) Uani 1 1 d . . .
C24 C 0.3575(3) 0.22161(13) 0.46527(18) 0.0612(8) Uani 1 1 d . . .
H24 H 0.2968 0.2505 0.4236 0.073 Uiso 1 1 calc R . .
C25 C 0.4682(3) 0.25281(14) 0.5284(2) 0.0700(8) Uani 1 1 d . . .
H25 H 0.4813 0.3019 0.5286 0.084 Uiso 1 1 calc R . .
C26 C 0.5577(3) 0.21099(15) 0.59025(18) 0.0569(7) Uani 1 1 d . . .
C27 C 0.5372(3) 0.13805(13) 0.58964(16) 0.0544(7) Uani 1 1 d . . .
H27 H 0.5977 0.1093 0.6316 0.065 Uiso 1 1 calc R . .
C28 C 0.4274(3) 0.10825(12) 0.52688(16) 0.0509(7) Uani 1 1 d . . .
H28 H 0.4143 0.0591 0.5273 0.061 Uiso 1 1 calc R . .
C29 C -0.1276(3) 0.20686(12) 0.37251(15) 0.0458(6) Uani 1 1 d . . .
C30 C -0.2572(3) 0.22354(13) 0.39025(17) 0.0573(7) Uani 1 1 d . . .
H30 H -0.2891 0.1974 0.4336 0.069 Uiso 1 1 calc R . .
C31 C -0.3393(3) 0.27822(14) 0.34468(19) 0.0693(8) Uani 1 1 d . . .
H31 H -0.4264 0.2881 0.3569 0.083 Uiso 1 1 calc R . .
C32 C -0.2935(3) 0.31787(15) 0.28188(19) 0.0709(9) Uani 1 1 d . . .
H32 H -0.3478 0.3555 0.2526 0.085 Uiso 1 1 calc R . .
C33 C -0.1676(3) 0.30206(14) 0.26228(18) 0.0702(9) Uani 1 1 d . . .
H33 H -0.1372 0.3283 0.2184 0.084 Uiso 1 1 calc R . .
C34 C -0.0849(3) 0.24726(13) 0.30721(16) 0.0574(7) Uani 1 1 d . . .
H34 H 0.0010 0.2373 0.2934 0.069 Uiso 1 1 calc R . .
C35 C 0.7129(4) 0.30675(16) 0.6499(2) 0.1218(15) Uani 1 1 d . . .
H35A H 0.7362 0.3137 0.5924 0.183 Uiso 1 1 calc R . .
H35B H 0.7939 0.3169 0.6982 0.183 Uiso 1 1 calc R . .
H35C H 0.6371 0.3381 0.6544 0.183 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 108.5(2) . . ?
C9 N1 C16 123.5(2) . . ?
C10 N1 C16 126.4(2) . . ?
C26 O2 C35 117.0(2) . . ?
C2 C1 C8 123.6(2) . . ?
C2 C1 C23 117.6(2) . . ?
C8 C1 C23 118.9(2) . . ?
C3 C2 C1 174.0(3) . . ?
C2 C3 C29 122.0(2) . . ?
C2 C3 C4 118.6(2) . . ?
C29 C3 C4 119.4(2) . . ?
C7 C4 C3 119.4(2) . . ?
C7 C4 C6 113.4(2) . . ?
C3 C4 C6 118.5(2) . . ?
C7 C4 C5 114.8(2) . . ?
C3 C4 C5 118.1(2) . . ?
C6 C4 C5 57.95(14) . . ?
C6 C5 C4 60.90(16) . . ?
C6 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C6 C5 H5B 117.7 . . ?
C4 C5 H5B 117.7 . . ?
H5A C5 H5B 114.8 . . ?
C5 C6 C4 61.14(15) . . ?
C5 C6 H6A 117.7 . . ?
C4 C6 H6A 117.7 . . ?
C5 C6 H6B 117.7 . . ?
C4 C6 H6B 117.7 . . ?
H6A C6 H6B 114.8 . . ?
O1 C7 C4 126.6(3) . . ?
O1 C7 H7 116.7 . . ?
C4 C7 H7 116.7 . . ?
C9 C8 C11 105.7(2) . . ?
C9 C8 C1 125.3(2) . . ?
C11 C8 C1 128.9(2) . . ?
C8 C9 N1 110.8(2) . . ?
C8 C9 H9 124.6 . . ?
N1 C9 H9 124.6 . . ?
N1 C10 C15 129.8(3) . . ?
N1 C10 C11 107.5(2) . . ?
C15 C10 C11 122.7(3) . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 C8 134.1(3) . . ?
C10 C11 C8 107.6(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C10 116.9(3) . . ?
C14 C15 H15 121.5 . . ?
C10 C15 H15 121.5 . . ?
N1 C16 C17 112.7(2) . . ?
N1 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N1 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C22 C17 C18 117.8(3) . . ?
C22 C17 C16 120.7(2) . . ?
C18 C17 C16 121.5(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.2(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C28 117.0(2) . . ?
C24 C23 C1 122.0(2) . . ?
C28 C23 C1 121.0(2) . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 O2 125.4(3) . . ?
C27 C26 O2 114.9(2) . . ?
C28 C27 C26 119.7(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 122.0(2) . . ?
C27 C28 H28 119.0 . . ?
C23 C28 H28 119.0 . . ?
C34 C29 C30 117.2(2) . . ?
C34 C29 C3 121.2(2) . . ?
C30 C29 C3 121.6(2) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
N1 C9 1.369(3) . ?
N1 C10 1.375(3) . ?
N1 C16 1.466(3) . ?
O1 C7 1.203(3) . ?
O2 C26 1.382(3) . ?
O2 C35 1.413(3) . ?
C1 C2 1.322(3) . ?
C1 C8 1.458(3) . ?
C1 C23 1.497(3) . ?
C2 C3 1.319(3) . ?
C3 C29 1.481(3) . ?
C3 C4 1.498(3) . ?
C4 C7 1.458(3) . ?
C4 C6 1.514(3) . ?
C4 C5 1.518(3) . ?
C5 C6 1.469(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(3) . ?
C8 C11 1.434(3) . ?
C9 H9 0.9300 . ?
C10 C15 1.393(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.404(3) . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.364(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.352(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 C28 1.387(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(3) . ?
C27 C28 1.371(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.387(3) . ?
C29 C30 1.389(3) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C22 H22 O1 0.93 2.56 3.427(3) 154.8 1_655
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 142(2) . . . . ?
C23 C1 C2 C3 -38(3) . . . . ?
C1 C2 C3 C29 134(2) . . . . ?
C1 C2 C3 C4 -44(3) . . . . ?
C2 C3 C4 C7 -111.0(3) . . . . ?
C29 C3 C4 C7 71.1(3) . . . . ?
C2 C3 C4 C6 34.5(3) . . . . ?
C29 C3 C4 C6 -143.3(2) . . . . ?
C2 C3 C4 C5 101.3(3) . . . . ?
C29 C3 C4 C5 -76.6(3) . . . . ?
C7 C4 C5 C6 103.1(2) . . . . ?
C3 C4 C5 C6 -107.7(3) . . . . ?
C7 C4 C6 C5 -105.5(3) . . . . ?
C3 C4 C6 C5 107.0(2) . . . . ?
C3 C4 C7 O1 3.1(4) . . . . ?
C6 C4 C7 O1 -144.1(3) . . . . ?
C5 C4 C7 O1 151.8(3) . . . . ?
C2 C1 C8 C9 176.5(2) . . . . ?
C23 C1 C8 C9 -3.4(3) . . . . ?
C2 C1 C8 C11 2.2(4) . . . . ?
C23 C1 C8 C11 -177.7(2) . . . . ?
C11 C8 C9 N1 -1.7(3) . . . . ?
C1 C8 C9 N1 -177.1(2) . . . . ?
C10 N1 C9 C8 2.1(3) . . . . ?
C16 N1 C9 C8 168.5(2) . . . . ?
C9 N1 C10 C15 177.9(3) . . . . ?
C16 N1 C10 C15 12.0(4) . . . . ?
C9 N1 C10 C11 -1.5(3) . . . . ?
C16 N1 C10 C11 -167.4(2) . . . . ?
N1 C10 C11 C12 177.9(2) . . . . ?
C15 C10 C11 C12 -1.5(4) . . . . ?
N1 C10 C11 C8 0.5(3) . . . . ?
C15 C10 C11 C8 -179.0(2) . . . . ?
C9 C8 C11 C12 -176.1(3) . . . . ?
C1 C8 C11 C12 -1.0(4) . . . . ?
C9 C8 C11 C10 0.7(3) . . . . ?
C1 C8 C11 C10 175.9(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C8 C11 C12 C13 177.1(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
N1 C10 C15 C14 -178.1(3) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?
C9 N1 C16 C17 -76.9(3) . . . . ?
C10 N1 C16 C17 87.0(3) . . . . ?
N1 C16 C17 C22 101.6(3) . . . . ?
N1 C16 C17 C18 -76.8(3) . . . . ?
C22 C17 C18 C19 0.7(4) . . . . ?
C16 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C18 C17 C22 C21 -1.7(5) . . . . ?
C16 C17 C22 C21 179.8(3) . . . . ?
C20 C21 C22 C17 1.1(5) . . . . ?
C2 C1 C23 C24 -63.5(3) . . . . ?
C8 C1 C23 C24 116.4(3) . . . . ?
C2 C1 C23 C28 113.4(3) . . . . ?
C8 C1 C23 C28 -66.7(3) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?
C1 C23 C24 C25 177.7(3) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C26 O2 -179.4(3) . . . . ?
C35 O2 C26 C25 -12.5(4) . . . . ?
C35 O2 C26 C27 168.2(3) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
O2 C26 C27 C28 179.4(2) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
C1 C23 C28 C27 -177.8(2) . . . . ?
C2 C3 C29 C34 -1.3(3) . . . . ?
C4 C3 C29 C34 176.5(2) . . . . ?
C2 C3 C29 C30 179.4(2) . . . . ?
C4 C3 C29 C30 -2.8(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C3 C29 C30 C31 179.2(2) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C30 C29 C34 C33 0.4(4) . . . . ?
C3 C29 C34 C33 -179.0(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659206
