#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/30/2203030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203030
loop_
_publ_author_name
'P. R. Seshadri'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'A. R. Sureshbabu'
'R. Raghunathan'
_publ_section_title
2'-(p-Chlorobenzoyl)-2,2',3,3',4',5',6',6a'-octahydro-1H-indan-2-spiro-3'-(1H-pyrrolizine)-1'-spiro-3''-indoline-1,2'',3-trione
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o126
_journal_page_last               o128
_journal_paper_doi               10.1107/S1600536803025170
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C29 H21 Cl N2 O4'
_chemical_formula_moiety         'C29 H21 Cl N2 O4'
_chemical_formula_sum            'C29 H21 Cl N2 O4'
_chemical_formula_weight         496.93
_chemical_name_systematic
;
2'-p-Chlorobenzoyl-1',2,
2',3,4',5',6',6a'-octahydro-1H-indan-2-spiro-3'-
(3'H-pyrrolizine)-1'-spiro-3"-1H-indoline-1, 2",3-trione.
;
_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                109.1640(10)
_cell_angle_beta                 102.1900(10)
_cell_angle_gamma                96.4840(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0057(6)
_cell_length_b                   11.7864(9)
_cell_length_c                   13.6991(11)
_cell_measurement_reflns_used    2484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.66
_cell_volume                     1169.98(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'Bruker SMART APEX area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ω
_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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7458
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0778P)²+0.2186P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                3895
_reflns_number_total             5223
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac6067.cif
_cod_data_source_block           I
_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.

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

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1170.0(2)
_cod_database_code               2203030
_cod_database_fobs_code          2203030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cl1 0.15215(10) 0.54310(6) 0.16982(7) 0.0814(2) Uani d . 1 Cl
N1 0.7203(2) 0.83271(15) 0.06191(14) 0.0505(4) Uani d . 1 N
H1 0.6977 0.7750 0.0002 0.061 Uiso calc R 1 H
C2 0.7150(2) 0.95128(16) 0.07610(15) 0.0369(4) Uani d . 1 C
O3 0.68289(18) 0.99095(13) 0.00525(10) 0.0465(3) Uani d . 1 O
C4 0.7606(2) 1.02405(16) 0.19699(13) 0.0333(4) Uani d . 1 C
C5 0.7899(2) 0.92509(18) 0.24191(16) 0.0411(4) Uani d . 1 C
C6 0.8371(3) 0.9311(2) 0.34621(19) 0.0547(5) Uani d . 1 C
H6 0.8545 1.0049 0.4031 0.066 Uiso calc R 1 H
C7 0.8579(3) 0.8235(3) 0.3641(2) 0.0696(7) Uani d . 1 C
H7 0.8884 0.8252 0.4340 0.084 Uiso calc R 1 H
C8 0.8343(4) 0.7163(3) 0.2812(3) 0.0783(9) Uani d . 1 C
H8 0.8500 0.6458 0.2956 0.094 Uiso calc R 1 H
C9 0.7879(3) 0.7090(2) 0.1765(3) 0.0692(7) Uani d . 1 C
H9 0.7717 0.6351 0.1200 0.083 Uiso calc R 1 H
C10 0.7664(3) 0.81512(19) 0.15877(18) 0.0477(5) Uani d . 1 C
C11 0.6153(2) 1.09710(15) 0.22456(13) 0.0316(4) Uani d . 1 C
H11 0.5393 1.0902 0.1558 0.038 Uiso calc R 1 H
C12 0.4967(2) 1.06142(17) 0.28639(14) 0.0382(4) Uani d . 1 C
O13 0.4702(2) 1.14053(14) 0.36057(13) 0.0604(4) Uani d . 1 O
C14 0.4074(2) 0.93253(17) 0.25452(15) 0.0387(4) Uani d . 1 C
C15 0.3657(3) 0.85163(18) 0.15070(15) 0.0436(4) Uani d . 1 C
H15 0.3923 0.8777 0.0977 0.052 Uiso calc R 1 H
C16 0.2849(3) 0.73240(19) 0.12431(18) 0.0519(5) Uani d . 1 C
H16 0.2558 0.6779 0.0537 0.062 Uiso calc R 1 H
C17 0.2478(3) 0.69469(19) 0.20302(19) 0.0515(5) Uani d . 1 C
C18 0.2848(3) 0.7737(2) 0.3068(2) 0.0631(6) Uani d . 1 C
H18 0.2574 0.7472 0.3594 0.076 Uiso calc R 1 H
C19 0.3626(3) 0.8924(2) 0.33163(17) 0.0546(6) Uani d . 1 C
H19 0.3861 0.9474 0.4017 0.065 Uiso calc R 1 H
C20 0.7081(2) 1.23204(16) 0.27949(13) 0.0329(4) Uani d . 1 C
C21 0.7756(2) 1.28382(18) 0.40255(14) 0.0392(4) Uani d . 1 C
O22 0.8506(2) 1.23424(15) 0.45676(11) 0.0575(4) Uani d . 1 O
C23 0.7424(2) 1.40943(18) 0.43960(15) 0.0403(4) Uani d . 1 C
C24 0.7979(3) 1.4988(2) 0.54095(17) 0.0532(5) Uani d . 1 C
H24 0.8700 1.4855 0.5973 0.064 Uiso calc R 1 H
C25 0.7427(3) 1.6080(2) 0.5556(2) 0.0646(7) Uani d . 1 C
H25 0.7777 1.6694 0.6233 0.078 Uiso calc R 1 H
C26 0.6375(3) 1.6289(2) 0.4730(2) 0.0613(6) Uani d . 1 C
H26 0.6031 1.7040 0.4856 0.074 Uiso calc R 1 H
C27 0.5821(3) 1.54097(18) 0.37210(19) 0.0511(5) Uani d . 1 C
H27 0.5102 1.5550 0.3161 0.061 Uiso calc R 1 H
C28 0.6369(2) 1.43075(17) 0.35650(15) 0.0392(4) Uani d . 1 C
C29 0.5969(2) 1.32294(16) 0.25809(15) 0.0367(4) Uani d . 1 C
O30 0.49330(19) 1.30613(13) 0.17446(11) 0.0512(4) Uani d . 1 O
N31 0.86777(19) 1.24305(13) 0.24538(11) 0.0344(3) Uani d . 1 N
C32 0.8565(3) 1.26216(18) 0.14412(16) 0.0429(4) Uani d . 1 C
H32A 0.8654 1.3483 0.1544 0.051 Uiso calc R 1 H
H32B 0.7480 1.2162 0.0915 0.051 Uiso calc R 1 H
C33 1.0109(3) 1.2150(2) 0.1102(2) 0.0555(6) Uani d . 1 C
H33A 1.1113 1.2813 0.1350 0.067 Uiso calc R 1 H
H33B 0.9840 1.1778 0.0327 0.067 Uiso calc R 1 H
C34 1.0478(3) 1.12011(19) 0.16108(17) 0.0470(5) Uani d . 1 C
H34A 1.1688 1.1387 0.2018 0.056 Uiso calc R 1 H
H34B 1.0230 1.0387 0.1066 0.056 Uiso calc R 1 H
C35 0.9271(2) 1.12811(16) 0.23458(14) 0.0366(4) Uani d . 1 C
H35 0.9954 1.1339 0.3050 0.044 Uiso calc R 1 H
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_publ_flag
C2 N1 C10 112.0(2) yes
C2 N1 H1 124.0 ?
C10 N1 H1 124.0 ?
O3 C2 N1 125.1(2) yes
O3 C2 C4 127.0(2) yes
N1 C2 C4 107.9(2) yes
C5 C4 C2 101.51(15) ?
C5 C4 C11 118.43(15) ?
C2 C4 C11 110.04(14) ?
C5 C4 C35 112.52(14) ?
C2 C4 C35 111.75(14) ?
C11 C4 C35 102.84(13) ?
C6 C5 C10 120.18(19) ?
C6 C5 C4 130.57(19) ?
C10 C5 C4 109.23(17) ?
C5 C6 C7 118.0(2) yes
C5 C6 H6 121.0 ?
C7 C6 H6 121.0 ?
C8 C7 C6 120.9(2) yes
C8 C7 H7 119.5 ?
C6 C7 H7 119.5 ?
C7 C8 C9 121.7(2) ?
C7 C8 H8 119.1 ?
C9 C8 H8 119.1 ?
C10 C9 C8 117.4(3) yes
C10 C9 H9 121.3 ?
C8 C9 H9 121.3 ?
C9 C10 C5 121.8(2) yes
C9 C10 N1 128.8(2) yes
C5 C10 N1 109.3(2) yes
C12 C11 C20 111.54(14) ?
C12 C11 C4 120.51(14) ?
C20 C11 C4 105.55(13) ?
C12 C11 H11 106.1 ?
C20 C11 H11 106.1 ?
C4 C11 H11 106.1 ?
O13 C12 C14 120.0(2) yes
O13 C12 C11 118.9(2) yes
C14 C12 C11 121.03(16) ?
C15 C14 C19 118.69(18) ?
C15 C14 C12 122.17(17) ?
C19 C14 C12 119.14(18) ?
C14 C15 C16 120.59(18) ?
C14 C15 H15 119.7 ?
C16 C15 H15 119.7 ?
C17 C16 C15 119.2(2) ?
C17 C16 H16 120.4 ?
C15 C16 H16 120.4 ?
C18 C17 C16 121.5(2) ?
C18 C17 Cl1 119.6(2) yes
C16 C17 Cl1 118.9(2) yes
C19 C18 C17 118.7(2) ?
C19 C18 H18 120.7 ?
C17 C18 H18 120.7 ?
C18 C19 C14 121.3(2) ?
C18 C19 H19 119.4 ?
C14 C19 H19 119.4 ?
N31 C20 C29 112.00(10) yes
N31 C20 C11 106.80(10) yes
C29 C20 C11 114.40(10) ?
N31 C20 C21 102.70(10) yes
C29 C20 C21 102.51(14) ?
C11 C20 C21 118.02(14) ?
O22 C21 C23 126.7(2) yes
O22 C21 C20 126.3(2) yes
C23 C21 C20 106.87(15) ?
C28 C23 C24 120.6(2) ?
C28 C23 C21 110.31(16) ?
C24 C23 C21 129.1(2) ?
C25 C24 C23 117.6(2) ?
C25 C24 H24 121.2 ?
C23 C24 H24 121.2 ?
C26 C25 C24 121.6(2) ?
C26 C25 H25 119.2 ?
C24 C25 H25 119.2 ?
C25 C26 C27 121.2(2) ?
C25 C26 H26 119.4 ?
C27 C26 H26 119.4 ?
C26 C27 C28 117.6(2) ?
C26 C27 H27 121.2 ?
C28 C27 H27 121.2 ?
C23 C28 C27 121.28(19) ?
C23 C28 C29 110.10(16) ?
C27 C28 C29 128.61(19) ?
O30 C29 C28 126.86(17) ?
O30 C29 C20 125.10(16) ?
C28 C29 C20 108.03(15) ?
C20 N31 C35 105.70(10) yes
C20 N31 C32 117.70(10) yes
C35 N31 C32 107.40(10) yes
N31 C32 C33 103.2(2) yes
N31 C32 H32A 111.1 ?
C33 C32 H32A 111.1 ?
N31 C32 H32B 111.1 ?
C33 C32 H32B 111.1 ?
H32A C32 H32B 109.1 ?
C32 C33 C34 106.15(16) ?
C32 C33 H33A 110.5 ?
C34 C33 H33A 110.5 ?
C32 C33 H33B 110.5 ?
C34 C33 H33B 110.5 ?
H33A C33 H33B 108.7 ?
C33 C34 C35 105.30(16) ?
C33 C34 H34A 110.7 ?
C35 C34 H34A 110.7 ?
C33 C34 H34B 110.7 ?
C35 C34 H34B 110.7 ?
H34A C34 H34B 108.8 ?
N31 C35 C34 104.8(2) yes
N31 C35 C4 107.50(10) yes
C34 C35 C4 118.22(15) ?
N31 C35 H35 108.7 ?
C34 C35 H35 108.7 ?
C4 C35 H35 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C17 1.731(2) yes
N1 C2 1.353(2) yes
N1 C10 1.390(3) yes
N1 H1 0.8600 ?
C2 O3 1.203(2) yes
C2 C4 1.534(2) ?
C4 C5 1.506(2) ?
C4 C11 1.560(2) yes
C4 C35 1.572(2) yes
C5 C6 1.374(3) ?
C5 C10 1.378(3) ?
C6 C7 1.390(3) ?
C6 H6 0.9300 ?
C7 C8 1.355(4) ?
C7 H7 0.9300 ?
C8 C9 1.375(4) ?
C8 H8 0.9300 ?
C9 C10 1.373(3) ?
C9 H9 0.9300 ?
C11 C12 1.510(2) ?
C11 C20 1.536(2) ?
C11 H11 0.9800 ?
C12 O13 1.208(2) yes
C12 C14 1.482(3) ?
C14 C15 1.371(3) ?
C14 C19 1.385(3) ?
C15 C16 1.373(3) ?
C15 H15 0.9300 ?
C16 C17 1.367(3) ?
C16 H16 0.9300 ?
C17 C18 1.366(3) ?
C18 C19 1.364(3) ?
C18 H18 0.9300 ?
C19 H19 0.9300 ?
C20 N31 1.458(2) yes
C20 C29 1.529(2) ?
C20 C21 1.540(2) ?
C21 O22 1.195(2) yes
C21 C23 1.474(3) ?
C23 C28 1.379(3) ?
C23 C24 1.381(3) ?
C24 C25 1.374(3) ?
C24 H24 0.9300 ?
C25 C26 1.370(4) ?
C25 H25 0.9300 ?
C26 C27 1.370(3) ?
C26 H26 0.9300 ?
C27 C28 1.383(3) ?
C27 H27 0.9300 ?
C28 C29 1.461(3) ?
C29 O30 1.205(2) yes
N31 C35 1.458(2) yes
N31 C32 1.463(2) yes
C32 C33 1.510(3) ?
C32 H32A 0.9700 ?
C32 H32B 0.9700 ?
C33 C34 1.525(3) yes
C33 H33A 0.9700 ?
C33 H33B 0.9700 ?
C34 C35 1.525(3) yes
C34 H34A 0.9700 ?
C34 H34B 0.9700 ?
C35 H35 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O22 . 0.93 2.56 3.371(3) 145 yes
C11 H11 O3 . 0.98 2.58 3.042(2) 109 yes
C11 H11 O30 . 0.98 2.55 2.977(2) 106 yes
C32 H32B O3 . 0.97 2.47 3.107(3) 123 yes
N1 H1 O30 2_675 0.86 2.37 3.104(2) 144 yes
C11 H11 O3 2_675 0.98 2.35 3.288(2) 160 yes
C15 H15 O3 2_675 0.93 2.46 3.252(3) 144 yes
C26 H26 O13 2_686 0.93 2.52 3.260(3) 136 yes
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_publ_flag
C10 N1 C2 O3 178.05(18) ?
C10 N1 C2 C4 -0.8(2) ?
O3 C2 C4 C5 -178.75(18) ?
N1 C2 C4 C5 0.09(19) ?
O3 C2 C4 C11 55.0(2) ?
N1 C2 C4 C11 -126.17(16) ?
O3 C2 C4 C35 -58.6(2) ?
N1 C2 C4 C35 120.23(16) ?
C2 C4 C5 C6 179.0(2) ?
C11 C4 C5 C6 -60.4(3) ?
C35 C4 C5 C6 59.4(3) ?
C2 C4 C5 C10 0.7(2) ?
C11 C4 C5 C10 121.18(18) ?
C35 C4 C5 C10 -118.94(17) ?
C10 C5 C6 C7 -0.7(3) ?
C4 C5 C6 C7 -178.9(2) ?
C5 C6 C7 C8 0.8(4) ?
C6 C7 C8 C9 -0.5(4) ?
C7 C8 C9 C10 0.1(4) ?
C8 C9 C10 C5 -0.1(3) ?
C8 C9 C10 N1 -180.0(2) ?
C6 C5 C10 C9 0.3(3) ?
C4 C5 C10 C9 178.9(2) ?
C6 C5 C10 N1 -179.75(18) ?
C4 C5 C10 N1 -1.2(2) ?
C2 N1 C10 C9 -178.8(2) ?
C2 N1 C10 C5 1.3(2) ?
C5 C4 C11 C12 -5.5(2) ?
C2 C4 C11 C12 110.58(17) ?
C35 C4 C11 C12 -130.23(16) ?
C5 C4 C11 C20 121.86(16) ?
C2 C4 C11 C20 -122.10(14) ?
C35 C4 C11 C20 -2.91(16) ?
C20 C11 C12 O13 8.8(2) ?
C4 C11 C12 O13 133.37(19) ?
C20 C11 C12 C14 -173.77(15) ?
C4 C11 C12 C14 -49.2(2) yes
O13 C12 C14 C15 149.7(2) ?
C11 C12 C14 C15 -27.7(3) ?
O13 C12 C14 C19 -29.6(3) ?
C11 C12 C14 C19 153.01(19) ?
C19 C14 C15 C16 -1.5(3) ?
C12 C14 C15 C16 179.15(19) ?
C14 C15 C16 C17 -0.6(3) ?
C15 C16 C17 C18 1.8(3) ?
C15 C16 C17 Cl1 -178.00(17) ?
C16 C17 C18 C19 -0.9(4) ?
Cl1 C17 C18 C19 178.98(19) ?
C17 C18 C19 C14 -1.4(4) ?
C15 C14 C19 C18 2.5(3) ?
C12 C14 C19 C18 -178.1(2) ?
C12 C11 C20 N31 155.25(14) ?
C4 C11 C20 N31 22.69(16) ?
C12 C11 C20 C29 -80.27(18) ?
C4 C11 C20 C29 147.17(14) ?
C12 C11 C20 C21 40.4(2) ?
C4 C11 C20 C21 -92.15(17) ?
N31 C20 C21 O22 -73.7(2) ?
C29 C20 C21 O22 169.96(19) ?
C11 C20 C21 O22 43.3(3) ?
N31 C20 C21 C23 101.99(15) ?
C29 C20 C21 C23 -14.34(18) ?
C11 C20 C21 C23 -140.97(15) ?
O22 C21 C23 C28 -173.8(2) ?
C20 C21 C23 C28 10.5(2) ?
O22 C21 C23 C24 4.5(3) ?
C20 C21 C23 C24 -171.14(19) ?
C28 C23 C24 C25 0.7(3) ?
C21 C23 C24 C25 -177.50(19) ?
C23 C24 C25 C26 -0.5(3) ?
C24 C25 C26 C27 0.3(4) ?
C25 C26 C27 C28 -0.3(3) ?
C24 C23 C28 C27 -0.7(3) ?
C21 C23 C28 C27 177.76(17) ?
C24 C23 C28 C29 179.83(17) ?
C21 C23 C28 C29 -1.7(2) ?
C26 C27 C28 C23 0.5(3) ?
C26 C27 C28 C29 179.85(19) ?
C23 C28 C29 O30 171.06(19) ?
C27 C28 C29 O30 -8.3(3) ?
C23 C28 C29 C20 -8.0(2) ?
C27 C28 C29 C20 172.65(19) ?
N31 C20 C29 O30 85.1(2) ?
C11 C20 C29 O30 -36.6(3) ?
C21 C20 C29 O30 -165.51(19) ?
N31 C20 C29 C28 -95.85(17) ?
C11 C20 C29 C28 142.50(15) ?
C21 C20 C29 C28 13.55(18) ?
C29 C20 N31 C35 -160.46(14) ?
C11 C20 N31 C35 -34.56(16) ?
C21 C20 N31 C35 90.24(15) ?
C29 C20 N31 C32 -40.6(2) ?
C11 C20 N31 C32 85.31(17) ?
C21 C20 N31 C32 -149.89(15) ?
C20 N31 C32 C33 -156.14(16) ?
C35 N31 C32 C33 -37.18(19) ?
N31 C32 C33 C34 26.4(2) ?
C32 C33 C34 C35 -7.1(2) ?
C20 N31 C35 C34 159.30(14) ?
C32 N31 C35 C34 32.90(18) ?
C20 N31 C35 C4 32.72(17) ?
C32 N31 C35 C4 -93.67(16) ?
C33 C34 C35 N31 -15.0(2) ?
C33 C34 C35 C4 104.57(19) ?
C5 C4 C35 N31 -146.32(15) ?
C2 C4 C35 N31 100.23(16) ?
C11 C4 C35 N31 -17.77(16) ?
C5 C4 C35 C34 95.49(19) ?
C2 C4 C35 C34 -18.0(2) ?
C11 C4 C35 C34 -135.97(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2576312
