#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150919.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_7150919
loop_
_publ_author_name
'Nair, Vijay'
'Nandialath, Vidya'
'Abhilash, Keecherikunnel G.'
'Suresh, Eringathodi'
_publ_section_title
;
 An efficient synthesis of indolo[3,2-a]carbazoles via the novel acid
 catalyzed reaction of indoles and diaryl-1,2-diones
;
_journal_issue                   10
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              1738
_journal_page_last               1742
_journal_paper_doi               10.1039/b803009j
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C41 H40 Cl2 N2 O'
_chemical_formula_weight         647.65
_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                111.220(2)
_cell_angle_beta                 95.001(2)
_cell_angle_gamma                105.513(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2446(10)
_cell_length_b                   14.3609(17)
_cell_length_c                   15.8071(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1645.5(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2814
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                3921
_reflns_number_total             5147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803009j.txt
_cod_data_source_block           nv3113m(compound_30)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

data name '_exptl_absorpt_process_detail' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150919
_refine_ls_weighting_detail
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+6.8009P] where P=(Fo^2^+2Fc^2^)/3'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.5100(4) 0.7060(2) 1.0958(2) 0.0995(11) Uani 1 d . . .
Cl1 Cl 0.6081(4) 0.5996(3) 0.9280(2) 0.1057(11) Uani 1 d . . .
N1 N 0.6831(6) 0.5067(4) 0.2876(3) 0.0248(11) Uani 1 d . . .
N2 N 1.1817(6) 0.1905(4) 0.1279(3) 0.0217(11) Uani 1 d . . .
O1 O 0.5265(5) 0.4130(3) 0.4099(3) 0.0276(10) Uani 1 d . . .
H1 H 0.4979 0.3805 0.4424 0.041 Uiso 1 calc R . .
C1 C 0.7927(8) 0.5306(4) 0.2313(4) 0.0242(13) Uani 1 d . . .
C2 C 0.8223(9) 0.6125(5) 0.2024(4) 0.0335(15) Uani 1 d . . .
H2 H 0.7607 0.6597 0.2185 0.040 Uiso 1 calc R . .
C3 C 0.9437(10) 0.6229(5) 0.1497(5) 0.0395(17) Uani 1 d . . .
H3 H 0.9663 0.6783 0.1306 0.047 Uiso 1 calc R . .
C4 C 1.0341(9) 0.5506(5) 0.1245(4) 0.0346(16) Uani 1 d . . .
H4 H 1.1165 0.5593 0.0890 0.042 Uiso 1 calc R . .
C5 C 1.0048(8) 0.4681(4) 0.1505(4) 0.0249(13) Uani 1 d . . .
H5 H 1.0666 0.4210 0.1332 0.030 Uiso 1 calc R . .
C6 C 0.8798(7) 0.4549(4) 0.2040(4) 0.0223(13) Uani 1 d . . .
C7 C 0.8201(7) 0.3835(4) 0.2484(4) 0.0178(12) Uani 1 d . . .
C8 C 0.8694(6) 0.2975(4) 0.2515(3) 0.0159(12) Uani 1 d . . .
C9 C 0.8093(7) 0.2554(4) 0.3138(4) 0.0172(12) Uani 1 d . . .
C10 C 0.6970(7) 0.2954(4) 0.3700(4) 0.0195(12) Uani 1 d . . .
C11 C 0.6382(7) 0.3737(4) 0.3591(4) 0.0197(12) Uani 1 d . . .
C12 C 0.7028(7) 0.4194(4) 0.2997(4) 0.0197(12) Uani 1 d . . .
C13 C 0.9758(7) 0.2530(4) 0.1878(4) 0.0168(12) Uani 1 d . . .
C14 C 0.9292(7) 0.2111(4) 0.0873(4) 0.0152(11) Uani 1 d . . .
C15 C 0.7906(7) 0.2024(5) 0.0242(4) 0.0245(13) Uani 1 d . . .
H15 H 0.7025 0.2278 0.0448 0.029 Uiso 1 calc R . .
C16 C 0.7872(7) 0.1553(5) -0.0693(4) 0.0297(15) Uani 1 d . . .
H16 H 0.6967 0.1502 -0.1120 0.036 Uiso 1 calc R . .
C17 C 0.9173(8) 0.1152(5) -0.1009(4) 0.0278(14) Uani 1 d . . .
H17 H 0.9105 0.0827 -0.1643 0.033 Uiso 1 calc R . .
C18 C 1.0535(8) 0.1224(4) -0.0412(4) 0.0250(13) Uani 1 d . . .
H18 H 1.1400 0.0959 -0.0630 0.030 Uiso 1 calc R . .
C19 C 1.0599(7) 0.1708(4) 0.0536(4) 0.0191(12) Uani 1 d . . .
C20 C 1.1283(7) 0.2387(4) 0.2071(4) 0.0200(12) Uani 1 d . . .
H20 H 1.1892 0.2591 0.2668 0.024 Uiso 1 calc R . .
C21 C 0.8589(7) 0.1643(4) 0.3214(3) 0.0157(12) Uani 1 d . . .
C22 C 0.9824(7) 0.1806(4) 0.3975(4) 0.0181(12) Uani 1 d . . .
C23 C 1.0178(7) 0.0953(4) 0.4054(4) 0.0220(13) Uani 1 d . . .
H23 H 1.0986 0.1070 0.4562 0.026 Uiso 1 calc R . .
C24 C 0.9385(7) -0.0064(4) 0.3413(4) 0.0225(13) Uani 1 d . . .
C25 C 0.8243(7) -0.0213(4) 0.2640(4) 0.0181(12) Uani 1 d . . .
H25 H 0.7733 -0.0891 0.2184 0.022 Uiso 1 calc R . .
C26 C 0.7842(6) 0.0618(4) 0.2528(4) 0.0167(12) Uani 1 d . . .
C27 C 0.6468(7) 0.2613(4) 0.4459(4) 0.0186(12) Uani 1 d . . .
C28 C 0.5213(7) 0.1640(4) 0.4266(4) 0.0171(12) Uani 1 d . . .
C29 C 0.4913(7) 0.1342(4) 0.5003(4) 0.0222(13) Uani 1 d . . .
H29 H 0.4104 0.0693 0.4880 0.027 Uiso 1 calc R . .
C30 C 0.5779(7) 0.1979(4) 0.5911(4) 0.0226(13) Uani 1 d . . .
C31 C 0.6931(7) 0.2952(4) 0.6084(4) 0.0216(13) Uani 1 d . . .
H31 H 0.7506 0.3389 0.6692 0.026 Uiso 1 calc R . .
C32 C 0.7269(7) 0.3308(4) 0.5388(4) 0.0199(12) Uani 1 d . . .
C33 C 0.5625(8) 0.5628(5) 0.3188(4) 0.0311(15) Uani 1 d . . .
H33A H 0.4965 0.5330 0.3553 0.047 Uiso 1 calc R . .
H33B H 0.4866 0.5567 0.2660 0.047 Uiso 1 calc R . .
H33C H 0.6246 0.6359 0.3557 0.047 Uiso 1 calc R . .
C34 C 1.3363(8) 0.1613(6) 0.1213(5) 0.0353(16) Uani 1 d . . .
H34A H 1.3084 0.0872 0.1068 0.053 Uiso 1 calc R . .
H34B H 1.4169 0.2006 0.1794 0.053 Uiso 1 calc R . .
H34C H 1.3863 0.1768 0.0733 0.053 Uiso 1 calc R . .
C35 C 0.6667(7) 0.0397(4) 0.1636(4) 0.0208(12) Uani 1 d . . .
H35A H 0.6095 0.0918 0.1746 0.031 Uiso 1 calc R . .
H35B H 0.5826 -0.0291 0.1424 0.031 Uiso 1 calc R . .
H35C H 0.7335 0.0424 0.1172 0.031 Uiso 1 calc R . .
C36 C 0.9781(8) -0.0984(5) 0.3530(4) 0.0303(14) Uani 1 d . . .
H36A H 1.0696 -0.0726 0.4060 0.046 Uiso 1 calc R . .
H36B H 1.0125 -0.1382 0.2985 0.046 Uiso 1 calc R . .
H36C H 0.8774 -0.1430 0.3621 0.046 Uiso 1 calc R . .
C37 C 1.0844(7) 0.2897(5) 0.4680(4) 0.0259(13) Uani 1 d . . .
H37A H 1.0521 0.2993 0.5267 0.039 Uiso 1 calc R . .
H37B H 1.0611 0.3413 0.4479 0.039 Uiso 1 calc R . .
H37C H 1.2049 0.2981 0.4743 0.039 Uiso 1 calc R . .
C38 C 0.4188(7) 0.0937(4) 0.3322(4) 0.0252(13) Uani 1 d . . .
H38A H 0.4824 0.0507 0.2987 0.038 Uiso 1 calc R . .
H38B H 0.3949 0.1356 0.3002 0.038 Uiso 1 calc R . .
H38C H 0.3125 0.0493 0.3365 0.038 Uiso 1 calc R . .
C39 C 0.5470(9) 0.1632(5) 0.6691(5) 0.0357(16) Uani 1 d . . .
H39A H 0.6541 0.1658 0.7006 0.054 Uiso 1 calc R . .
H39B H 0.4688 0.0924 0.6445 0.054 Uiso 1 calc R . .
H39C H 0.4985 0.2094 0.7119 0.054 Uiso 1 calc R . .
C40 C 0.8435(8) 0.4408(5) 0.5659(4) 0.0281(14) Uani 1 d . . .
H40A H 0.7904 0.4900 0.6010 0.042 Uiso 1 calc R . .
H40B H 0.8646 0.4523 0.5111 0.042 Uiso 1 calc R . .
H40C H 0.9505 0.4509 0.6029 0.042 Uiso 1 calc R . .
C41 C 0.4530(16) 0.6100(9) 0.9871(8) 0.102(4) Uani 1 d . . .
H41A H 0.4025 0.5429 0.9912 0.122 Uiso 1 calc R . .
H41B H 0.3642 0.6219 0.9519 0.122 Uiso 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'
Cl Cl 0.1484 0.1585 '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
C12 N1 C1 108.1(4) . . ?
C12 N1 C33 129.2(5) . . ?
C1 N1 C33 122.5(5) . . ?
C19 N2 C20 108.2(4) . . ?
C19 N2 C34 124.7(5) . . ?
C20 N2 C34 127.1(5) . . ?
C11 O1 H1 109.5 . . ?
C2 C1 N1 129.3(5) . . ?
C2 C1 C6 121.4(5) . . ?
N1 C1 C6 109.3(5) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.0(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C7 135.4(5) . . ?
C1 C6 C7 106.0(5) . . ?
C12 C7 C8 121.5(5) . . ?
C12 C7 C6 106.8(5) . . ?
C8 C7 C6 131.5(5) . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 C13 122.2(5) . . ?
C7 C8 C13 120.2(5) . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 C21 120.3(4) . . ?
C10 C9 C21 118.7(5) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 C27 117.6(5) . . ?
C9 C10 C27 122.4(5) . . ?
O1 C11 C12 118.2(5) . . ?
O1 C11 C10 122.1(5) . . ?
C12 C11 C10 119.5(5) . . ?
N1 C12 C11 129.8(5) . . ?
N1 C12 C7 109.8(5) . . ?
C11 C12 C7 120.1(5) . . ?
C20 C13 C14 105.6(4) . . ?
C20 C13 C8 129.6(5) . . ?
C14 C13 C8 124.8(5) . . ?
C15 C14 C19 119.1(5) . . ?
C15 C14 C13 134.5(5) . . ?
C19 C14 C13 106.4(5) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.0(5) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
N2 C19 C18 130.3(5) . . ?
N2 C19 C14 108.2(5) . . ?
C18 C19 C14 121.5(5) . . ?
C13 C20 N2 111.5(5) . . ?
C13 C20 H20 124.3 . . ?
N2 C20 H20 124.3 . . ?
C26 C21 C22 118.5(5) . . ?
C26 C21 C9 120.8(5) . . ?
C22 C21 C9 120.7(5) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 C37 118.7(5) . . ?
C21 C22 C37 121.8(5) . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C36 121.3(5) . . ?
C25 C24 C36 121.1(5) . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 119.7(5) . . ?
C25 C26 C35 118.6(5) . . ?
C21 C26 C35 121.6(5) . . ?
C28 C27 C32 120.1(5) . . ?
C28 C27 C10 121.6(5) . . ?
C32 C27 C10 118.2(5) . . ?
C29 C28 C27 118.1(5) . . ?
C29 C28 C38 119.3(5) . . ?
C27 C28 C38 122.6(5) . . ?
C30 C29 C28 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 118.0(5) . . ?
C31 C30 C39 120.4(6) . . ?
C29 C30 C39 121.6(5) . . ?
C30 C31 C32 122.7(5) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C27 118.3(5) . . ?
C31 C32 C40 118.4(5) . . ?
C27 C32 C40 123.3(5) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C35 H35A 109.5 . . ?
C26 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C26 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 H36A 109.5 . . ?
C24 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C24 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C41 Cl2 116.7(7) . . ?
Cl1 C41 H41A 108.1 . . ?
Cl2 C41 H41A 108.1 . . ?
Cl1 C41 H41B 108.1 . . ?
Cl2 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
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
Cl2 C41 1.695(11) . ?
Cl1 C41 1.656(12) . ?
N1 C12 1.383(7) . ?
N1 C1 1.387(7) . ?
N1 C33 1.452(7) . ?
N2 C19 1.368(7) . ?
N2 C20 1.369(7) . ?
N2 C34 1.445(7) . ?
O1 C11 1.375(6) . ?
O1 H1 0.8200 . ?
C1 C2 1.380(9) . ?
C1 C6 1.419(8) . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(8) . ?
C7 C12 1.399(7) . ?
C7 C8 1.416(7) . ?
C8 C9 1.392(7) . ?
C8 C13 1.476(7) . ?
C9 C10 1.426(7) . ?
C9 C21 1.511(8) . ?
C10 C11 1.396(8) . ?
C10 C27 1.501(8) . ?
C11 C12 1.393(8) . ?
C13 C20 1.354(8) . ?
C13 C14 1.454(7) . ?
C14 C15 1.397(8) . ?
C14 C19 1.411(7) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(8) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.402(7) . ?
C21 C22 1.412(8) . ?
C22 C23 1.377(8) . ?
C22 C37 1.507(8) . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(8) . ?
C24 C36 1.511(8) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 C35 1.518(7) . ?
C27 C28 1.407(8) . ?
C27 C32 1.418(8) . ?
C28 C29 1.398(8) . ?
C28 C38 1.480(8) . ?
C29 C30 1.389(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(8) . ?
C30 C39 1.504(8) . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 C40 1.493(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21117852
2 PubChem 139190293
