#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/79/2227959.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_2227959
loop_
_publ_author_name
'Ali, Mohamed Ashraf'
'Ismail, Rusli'
'Tan, Soo Choon'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
_publ_section_title
;
 5,6-Dimethoxy-4',5'-diphenylindane-2-spiro-3'-pyrrolidine-2'-spiro-3''-indoline-1,2''-dione
;
_journal_coeditor_code           RZ2484
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2533
_journal_page_last               o2534
_journal_paper_doi               10.1107/S1600536810035865
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C33 H28 N2 O4'
_chemical_formula_moiety         'C33 H28 N2 O4'
_chemical_formula_sum            'C33 H28 N2 O4'
_chemical_formula_weight         516.57
_chemical_name_systematic
;
5,6-Dimethoxy-4',5'-diphenylindane-2-spiro-3'-pyrrolidine-2'-spiro-3''-
indoline-1,2''-dione
;
_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                92.369(3)
_cell_angle_beta                 98.557(3)
_cell_angle_gamma                115.341(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2746(12)
_cell_length_b                   10.6337(15)
_cell_length_c                   14.4279(19)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.70
_cell_measurement_theta_min      2.43
_cell_volume                     1262.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20001
_diffrn_reflns_theta_full        30.21
_diffrn_reflns_theta_max         30.21
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0556
_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 w=1/[σ²(Fo²)+(0.0759P)²+0.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                4778
_reflns_number_total             7399
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2484.cif
_cod_data_source_block           I
_cod_database_code               2227959
_cod_database_fobs_code          2227959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
O O1 0.38580(14) 0.30325(11) 0.12688(8) 0.0175(3) Uani d . 1 . .
O O2 0.63136(15) 0.17078(11) 0.45955(9) 0.0190(3) Uani d . 1 . .
O O3 0.36325(15) -0.30867(11) 0.04324(9) 0.0220(3) Uani d . 1 . .
O O4 0.13257(16) -0.24781(12) -0.02810(9) 0.0235(3) Uani d . 1 . .
N N1 0.47665(17) 0.35081(13) 0.37988(10) 0.0135(3) Uani d . 1 . .
N N2 0.38428(18) -0.00712(13) 0.38690(10) 0.0164(3) Uani d . 1 . .
C C1 0.4391(2) 0.22526(15) 0.16088(12) 0.0138(3) Uani d . 1 . .
C C2 0.4020(2) 0.08196(15) 0.12244(12) 0.0147(3) Uani d . 1 . .
C C3 0.2695(2) -0.01163(16) 0.05522(12) 0.0172(4) Uani d . 1 . .
H H3A 0.1907 0.0138 0.0268 0.021 Uiso calc R 1 . .
C C4 0.2594(2) -0.14310(16) 0.03240(12) 0.0178(4) Uani d . 1 . .
C C5 0.3844(2) -0.17795(16) 0.07342(12) 0.0170(4) Uani d . 1 . .
C C6 0.5147(2) -0.08336(16) 0.14044(12) 0.0172(4) Uani d . 1 . .
H H6A 0.5966 -0.1062 0.1672 0.021 Uiso calc R 1 . .
C C7 0.5197(2) 0.04618(15) 0.16652(12) 0.0142(3) Uani d . 1 . .
C C8 0.6448(2) 0.16427(15) 0.23820(12) 0.0150(3) Uani d . 1 . .
H H8A 0.7433 0.2149 0.2136 0.018 Uiso calc R 1 . .
H H8B 0.6715 0.1293 0.2961 0.018 Uiso calc R 1 . .
C C9 0.5599(2) 0.25859(15) 0.25492(11) 0.0133(3) Uani d . 1 . .
C C10 0.66796(19) 0.41814(14) 0.28257(11) 0.0129(3) Uani d . 1 . .
H H10A 0.6179 0.4660 0.2422 0.016 Uiso calc R 1 . .
C C11 0.6481(2) 0.44920(15) 0.38374(12) 0.0136(3) Uani d . 1 . .
H H11A 0.7192 0.4258 0.4297 0.016 Uiso calc R 1 . .
C C12 0.44986(19) 0.21556(15) 0.33531(11) 0.0128(3) Uani d . 1 . .
C C13 0.2716(2) 0.11722(15) 0.30263(11) 0.0134(3) Uani d . 1 . .
C C14 0.1448(2) 0.14017(17) 0.25703(13) 0.0177(4) Uani d . 1 . .
H H14A 0.1620 0.2282 0.2401 0.021 Uiso calc R 1 . .
C C15 -0.0105(2) 0.02774(18) 0.23695(13) 0.0225(4) Uani d . 1 . .
H H15A -0.0973 0.0411 0.2060 0.027 Uiso calc R 1 . .
C C16 -0.0361(2) -0.10321(18) 0.26268(14) 0.0228(4) Uani d . 1 . .
H H16A -0.1395 -0.1772 0.2469 0.027 Uiso calc R 1 . .
C C17 0.0892(2) -0.12627(16) 0.31155(13) 0.0200(4) Uani d . 1 . .
H H17A 0.0716 -0.2137 0.3300 0.024 Uiso calc R 1 . .
C C18 0.2417(2) -0.01366(16) 0.33174(12) 0.0152(3) Uani d . 1 . .
C C19 0.5038(2) 0.12758(15) 0.40229(12) 0.0150(3) Uani d . 1 . .
C C20 0.8407(2) 0.47122(15) 0.26691(12) 0.0144(3) Uani d . 1 . .
C C21 0.8771(2) 0.51532(16) 0.17995(12) 0.0177(4) Uani d . 1 . .
H H21A 0.7952 0.5145 0.1337 0.021 Uiso calc R 1 . .
C C22 1.0331(2) 0.56052(17) 0.16100(13) 0.0215(4) Uani d . 1 . .
H H22A 1.0546 0.5885 0.1023 0.026 Uiso calc R 1 . .
C C23 1.1560(2) 0.56373(19) 0.22949(15) 0.0265(4) Uani d . 1 . .
H H23A 1.2609 0.5954 0.2174 0.032 Uiso calc R 1 . .
C C24 1.1231(2) 0.5198(2) 0.31617(15) 0.0302(5) Uani d . 1 . .
H H24A 1.2057 0.5213 0.3621 0.036 Uiso calc R 1 . .
C C25 0.9666(2) 0.47344(19) 0.33457(14) 0.0230(4) Uani d . 1 . .
H H25A 0.9454 0.4434 0.3928 0.028 Uiso calc R 1 . .
C C26 0.6764(2) 0.59922(15) 0.40689(12) 0.0141(3) Uani d . 1 . .
C C27 0.8097(2) 0.69237(16) 0.47249(12) 0.0175(4) Uani d . 1 . .
H H27A 0.8812 0.6619 0.5047 0.021 Uiso calc R 1 . .
C C28 0.8366(2) 0.83123(16) 0.49029(13) 0.0199(4) Uani d . 1 . .
H H28A 0.9251 0.8926 0.5350 0.024 Uiso calc R 1 . .
C C29 0.7325(2) 0.87811(16) 0.44184(13) 0.0209(4) Uani d . 1 . .
H H29A 0.7525 0.9715 0.4526 0.025 Uiso calc R 1 . .
C C30 0.5976(2) 0.78502(17) 0.37694(13) 0.0202(4) Uani d . 1 . .
H H30A 0.5261 0.8157 0.3450 0.024 Uiso calc R 1 . .
C C31 0.5697(2) 0.64619(16) 0.35990(12) 0.0166(4) Uani d . 1 . .
H H31A 0.4791 0.5841 0.3168 0.020 Uiso calc R 1 . .
C C32 0.4881(2) -0.34828(18) 0.07941(14) 0.0247(4) Uani d . 1 . .
H H32A 0.4591 -0.4421 0.0529 0.037 Uiso calc R 1 . .
H H32B 0.5002 -0.3441 0.1469 0.037 Uiso calc R 1 . .
H H32C 0.5886 -0.2853 0.0627 0.037 Uiso calc R 1 . .
C C33 -0.0201(2) -0.24280(19) -0.03764(15) 0.0283(5) Uani d . 1 . .
H H33A -0.0999 -0.3202 -0.0815 0.042 Uiso calc R 1 . .
H H33B -0.0102 -0.1565 -0.0605 0.042 Uiso calc R 1 . .
H H33C -0.0531 -0.2484 0.0226 0.042 Uiso calc R 1 . .
H H1N1 0.444(2) 0.3484(19) 0.4383(14) 0.017(5) Uiso d . 1 . .
H H1N2 0.380(3) -0.073(2) 0.4293(18) 0.047(7) Uiso d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 O3 C32 . . 117.45(13) ?
C4 O4 C33 . . 116.29(14) ?
C12 N1 C11 . . 107.96(13) ?
C12 N1 H1N1 . . 114.7(11) ?
C11 N1 H1N1 . . 113.2(11) ?
C19 N2 C18 . . 110.48(13) ?
C19 N2 H1N2 . . 122.2(14) ?
C18 N2 H1N2 . . 121.4(14) ?
O1 C1 C2 . . 127.74(15) ?
O1 C1 C9 . . 125.95(14) ?
C2 C1 C9 . . 106.31(13) ?
C7 C2 C3 . . 122.17(14) ?
C7 C2 C1 . . 108.94(14) ?
C3 C2 C1 . . 128.85(16) ?
C4 C3 C2 . . 117.96(16) ?
C4 C3 H3A . . 121.0 ?
C2 C3 H3A . . 121.0 ?
O4 C4 C3 . . 124.41(16) ?
O4 C4 C5 . . 115.38(14) ?
C3 C4 C5 . . 120.21(15) ?
O3 C5 C6 . . 124.50(16) ?
O3 C5 C4 . . 114.75(14) ?
C6 C5 C4 . . 120.74(14) ?
C5 C6 C7 . . 118.61(16) ?
C5 C6 H6A . . 120.7 ?
C7 C6 H6A . . 120.7 ?
C2 C7 C6 . . 120.14(15) ?
C2 C7 C8 . . 111.20(13) ?
C6 C7 C8 . . 128.63(16) ?
C7 C8 C9 . . 103.46(13) ?
C7 C8 H8A . . 111.1 ?
C9 C8 H8A . . 111.1 ?
C7 C8 H8B . . 111.1 ?
C9 C8 H8B . . 111.1 ?
H8A C8 H8B . . 109.0 ?
C1 C9 C8 . . 102.10(13) ?
C1 C9 C10 . . 112.78(12) ?
C8 C9 C10 . . 117.99(14) ?
C1 C9 C12 . . 105.46(13) ?
C8 C9 C12 . . 114.60(12) ?
C10 C9 C12 . . 103.53(12) ?
C20 C10 C11 . . 115.67(13) ?
C20 C10 C9 . . 115.57(13) ?
C11 C10 C9 . . 105.43(12) ?
C20 C10 H10A . . 106.5 ?
C11 C10 H10A . . 106.5 ?
C9 C10 H10A . . 106.5 ?
N1 C11 C26 . . 111.09(14) ?
N1 C11 C10 . . 100.59(12) ?
C26 C11 C10 . . 112.87(13) ?
N1 C11 H11A . . 110.6 ?
C26 C11 H11A . . 110.6 ?
C10 C11 H11A . . 110.6 ?
N1 C12 C13 . . 112.92(14) ?
N1 C12 C19 . . 114.28(13) ?
C13 C12 C19 . . 100.96(12) ?
N1 C12 C9 . . 102.56(12) ?
C13 C12 C9 . . 116.62(13) ?
C19 C12 C9 . . 110.00(13) ?
C14 C13 C18 . . 119.81(15) ?
C14 C13 C12 . . 131.21(14) ?
C18 C13 C12 . . 108.86(14) ?
C13 C14 C15 . . 118.43(15) ?
C13 C14 H14A . . 120.8 ?
C15 C14 H14A . . 120.8 ?
C16 C15 C14 . . 120.72(18) ?
C16 C15 H15A . . 119.6 ?
C14 C15 H15A . . 119.6 ?
C15 C16 C17 . . 121.36(16) ?
C15 C16 H16A . . 119.3 ?
C17 C16 H16A . . 119.3 ?
C18 C17 C16 . . 117.18(15) ?
C18 C17 H17A . . 121.4 ?
C16 C17 H17A . . 121.4 ?
C17 C18 C13 . . 122.37(16) ?
C17 C18 N2 . . 127.89(15) ?
C13 C18 N2 . . 109.63(14) ?
O2 C19 N2 . . 125.76(15) ?
O2 C19 C12 . . 126.09(14) ?
N2 C19 C12 . . 108.15(14) ?
C21 C20 C25 . . 117.69(16) ?
C21 C20 C10 . . 119.25(15) ?
C25 C20 C10 . . 123.00(16) ?
C22 C21 C20 . . 121.40(17) ?
C22 C21 H21A . . 119.3 ?
C20 C21 H21A . . 119.3 ?
C23 C22 C21 . . 119.83(18) ?
C23 C22 H22A . . 120.1 ?
C21 C22 H22A . . 120.1 ?
C22 C23 C24 . . 119.96(19) ?
C22 C23 H23A . . 120.0 ?
C24 C23 H23A . . 120.0 ?
C23 C24 C25 . . 120.06(19) ?
C23 C24 H24A . . 120.0 ?
C25 C24 H24A . . 120.0 ?
C24 C25 C20 . . 121.04(18) ?
C24 C25 H25A . . 119.5 ?
C20 C25 H25A . . 119.5 ?
C27 C26 C31 . . 119.13(14) ?
C27 C26 C11 . . 121.23(15) ?
C31 C26 C11 . . 119.62(14) ?
C26 C27 C28 . . 120.29(17) ?
C26 C27 H27A . . 119.9 ?
C28 C27 H27A . . 119.9 ?
C29 C28 C27 . . 120.33(16) ?
C29 C28 H28A . . 119.8 ?
C27 C28 H28A . . 119.8 ?
C28 C29 C30 . . 119.71(15) ?
C28 C29 H29A . . 120.1 ?
C30 C29 H29A . . 120.1 ?
C31 C30 C29 . . 119.96(17) ?
C31 C30 H30A . . 120.0 ?
C29 C30 H30A . . 120.0 ?
C30 C31 C26 . . 120.55(16) ?
C30 C31 H31A . . 119.7 ?
C26 C31 H31A . . 119.7 ?
O3 C32 H32A . . 109.5 ?
O3 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O3 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O4 C33 H33A . . 109.5 ?
O4 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O4 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.2189(19) ?
O2 C19 . 1.227(2) ?
O3 C5 . 1.3606(18) ?
O3 C32 . 1.430(2) ?
O4 C4 . 1.3704(19) ?
O4 C33 . 1.427(2) ?
N1 C12 . 1.4540(19) ?
N1 C11 . 1.473(2) ?
N1 H1N1 . 0.93(2) ?
N2 C19 . 1.3678(19) ?
N2 C18 . 1.411(2) ?
N2 H1N2 . 0.94(3) ?
C1 C2 . 1.474(2) ?
C1 C9 . 1.546(2) ?
C2 C7 . 1.382(2) ?
C2 C3 . 1.400(2) ?
C3 C4 . 1.383(2) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.419(3) ?
C5 C6 . 1.392(2) ?
C6 C7 . 1.392(2) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.510(2) ?
C8 C9 . 1.548(2) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.5529(19) ?
C9 C12 . 1.610(2) ?
C10 C20 . 1.510(2) ?
C10 C11 . 1.538(2) ?
C10 H10A . 0.9800 ?
C11 C26 . 1.515(2) ?
C11 H11A . 0.9800 ?
C12 C13 . 1.515(2) ?
C12 C19 . 1.546(2) ?
C13 C14 . 1.380(2) ?
C13 C18 . 1.394(2) ?
C14 C15 . 1.400(2) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.385(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.387(3) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.385(2) ?
C17 H17A . 0.9300 ?
C20 C21 . 1.395(2) ?
C20 C25 . 1.398(2) ?
C21 C22 . 1.390(3) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.381(3) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.384(3) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.390(3) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C26 C27 . 1.390(2) ?
C26 C31 . 1.393(2) ?
C27 C28 . 1.394(2) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.382(3) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.392(2) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.390(2) ?
C30 H30A . 0.9300 ?
C31 H31A . 0.9300 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
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
N2 H1N2 O2 2_656 0.94(2) 1.94(2) 2.8559(19) 164(2) yes
C8 H8B O2 . 0.97 2.49 3.214(2) 131 yes
C11 H11A O2 . 0.98 2.55 3.148(2) 119 yes
C22 H22A O4 1_665 0.93 2.59 3.471(2) 159 yes
N1 H1N1 Cg2 2_666 0.93(2) 2.55(2) 3.4518(17) 161.7(16) yes
C17 H17A Cg3 1_445 0.93 2.81 3.5609(18) 139 yes
C28 H28A Cg4 2_666 0.93 2.92 3.501(2) 121 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C7 . . . . 162.86(17) ?
C9 C1 C2 C7 . . . . -17.63(18) ?
O1 C1 C2 C3 . . . . -19.4(3) ?
C9 C1 C2 C3 . . . . 160.08(17) ?
C7 C2 C3 C4 . . . . -0.8(3) ?
C1 C2 C3 C4 . . . . -178.21(17) ?
C33 O4 C4 C3 . . . . -25.8(3) ?
C33 O4 C4 C5 . . . . 153.32(16) ?
C2 C3 C4 O4 . . . . 176.31(16) ?
C2 C3 C4 C5 . . . . -2.8(3) ?
C32 O3 C5 C6 . . . . -3.4(3) ?
C32 O3 C5 C4 . . . . 177.80(15) ?
O4 C4 C5 O3 . . . . 2.8(2) ?
C3 C4 C5 O3 . . . . -178.02(16) ?
O4 C4 C5 C6 . . . . -176.01(16) ?
C3 C4 C5 C6 . . . . 3.2(3) ?
O3 C5 C6 C7 . . . . -178.60(16) ?
C4 C5 C6 C7 . . . . 0.1(3) ?
C3 C2 C7 C6 . . . . 4.0(3) ?
C1 C2 C7 C6 . . . . -178.06(15) ?
C3 C2 C7 C8 . . . . -177.88(16) ?
C1 C2 C7 C8 . . . . 0.0(2) ?
C5 C6 C7 C2 . . . . -3.6(3) ?
C5 C6 C7 C8 . . . . 178.69(16) ?
C2 C7 C8 C9 . . . . 17.35(18) ?
C6 C7 C8 C9 . . . . -164.79(17) ?
O1 C1 C9 C8 . . . . -153.34(17) ?
C2 C1 C9 C8 . . . . 27.14(16) ?
O1 C1 C9 C10 . . . . -25.7(2) ?
C2 C1 C9 C10 . . . . 154.77(14) ?
O1 C1 C9 C12 . . . . 86.59(19) ?
C2 C1 C9 C12 . . . . -92.93(14) ?
C7 C8 C9 C1 . . . . -26.21(15) ?
C7 C8 C9 C10 . . . . -150.44(14) ?
C7 C8 C9 C12 . . . . 87.24(15) ?
C1 C9 C10 C20 . . . . -104.01(17) ?
C8 C9 C10 C20 . . . . 14.7(2) ?
C12 C9 C10 C20 . . . . 142.51(14) ?
C1 C9 C10 C11 . . . . 126.92(15) ?
C8 C9 C10 C11 . . . . -114.35(16) ?
C12 C9 C10 C11 . . . . 13.44(16) ?
C12 N1 C11 C26 . . . . 166.16(13) ?
C12 N1 C11 C10 . . . . 46.44(15) ?
C20 C10 C11 N1 . . . . -164.04(12) ?
C9 C10 C11 N1 . . . . -35.03(15) ?
C20 C10 C11 C26 . . . . 77.52(17) ?
C9 C10 C11 C26 . . . . -153.47(14) ?
C11 N1 C12 C13 . . . . -164.04(13) ?
C11 N1 C12 C19 . . . . 81.30(17) ?
C11 N1 C12 C9 . . . . -37.70(16) ?
C1 C9 C12 N1 . . . . -105.23(13) ?
C8 C9 C12 N1 . . . . 143.31(13) ?
C10 C9 C12 N1 . . . . 13.44(15) ?
C1 C9 C12 C13 . . . . 18.68(17) ?
C8 C9 C12 C13 . . . . -92.78(17) ?
C10 C9 C12 C13 . . . . 137.35(14) ?
C1 C9 C12 C19 . . . . 132.81(13) ?
C8 C9 C12 C19 . . . . 21.35(17) ?
C10 C9 C12 C19 . . . . -108.52(13) ?
N1 C12 C13 C14 . . . . 42.9(2) ?
C19 C12 C13 C14 . . . . 165.38(18) ?
C9 C12 C13 C14 . . . . -75.5(2) ?
N1 C12 C13 C18 . . . . -132.94(15) ?
C19 C12 C13 C18 . . . . -10.49(17) ?
C9 C12 C13 C18 . . . . 108.63(16) ?
C18 C13 C14 C15 . . . . -3.3(3) ?
C12 C13 C14 C15 . . . . -178.79(17) ?
C13 C14 C15 C16 . . . . 0.3(3) ?
C14 C15 C16 C17 . . . . 2.1(3) ?
C15 C16 C17 C18 . . . . -1.3(3) ?
C16 C17 C18 C13 . . . . -1.8(3) ?
C16 C17 C18 N2 . . . . 174.15(17) ?
C14 C13 C18 C17 . . . . 4.1(3) ?
C12 C13 C18 C17 . . . . -179.45(16) ?
C14 C13 C18 N2 . . . . -172.44(16) ?
C12 C13 C18 N2 . . . . 3.98(19) ?
C19 N2 C18 C17 . . . . -170.80(18) ?
C19 N2 C18 C13 . . . . 5.5(2) ?
C18 N2 C19 O2 . . . . 167.44(17) ?
C18 N2 C19 C12 . . . . -12.43(19) ?
N1 C12 C19 O2 . . . . -44.6(2) ?
C13 C12 C19 O2 . . . . -166.11(17) ?
C9 C12 C19 O2 . . . . 70.1(2) ?
N1 C12 C19 N2 . . . . 135.26(15) ?
C13 C12 C19 N2 . . . . 13.76(17) ?
C9 C12 C19 N2 . . . . -110.03(15) ?
C11 C10 C20 C21 . . . . -146.90(14) ?
C9 C10 C20 C21 . . . . 89.24(18) ?
C11 C10 C20 C25 . . . . 35.7(2) ?
C9 C10 C20 C25 . . . . -88.16(19) ?
C25 C20 C21 C22 . . . . -0.2(2) ?
C10 C20 C21 C22 . . . . -177.77(14) ?
C20 C21 C22 C23 . . . . -0.7(3) ?
C21 C22 C23 C24 . . . . 1.1(3) ?
C22 C23 C24 C25 . . . . -0.5(3) ?
C23 C24 C25 C20 . . . . -0.5(3) ?
C21 C20 C25 C24 . . . . 0.8(3) ?
C10 C20 C25 C24 . . . . 178.29(16) ?
N1 C11 C26 C27 . . . . 135.61(16) ?
C10 C11 C26 C27 . . . . -112.28(18) ?
N1 C11 C26 C31 . . . . -46.1(2) ?
C10 C11 C26 C31 . . . . 66.0(2) ?
C31 C26 C27 C28 . . . . -0.5(3) ?
C11 C26 C27 C28 . . . . 177.73(16) ?
C26 C27 C28 C29 . . . . -1.0(3) ?
C27 C28 C29 C30 . . . . 1.8(3) ?
C28 C29 C30 C31 . . . . -1.1(3) ?
C29 C30 C31 C26 . . . . -0.4(3) ?
C27 C26 C31 C30 . . . . 1.2(3) ?
C11 C26 C31 C30 . . . . -177.07(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26369879
