#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202135.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_2202135
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Hu, Xiao-Fen'
'Xu, Mian'
_publ_section_title
1''-Benzyl-5''-benzylidene-1'-methyl-4'-phenyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-piperidine-2(3H),3''-dione
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o711
_journal_page_last               o712
_journal_paper_doi               10.1107/S1600536803008985
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H33 N3 O2'
_chemical_formula_moiety         'C36 H33 N3 O2'
_chemical_formula_sum            'C36 H33 N3 O2'
_chemical_formula_weight         539.65
_chemical_name_systematic
;
1''-Benzyl-5''-benzylidene-1'-methyl-4'-phenyl-1H-indole-3-spiro-2'-
pyrrolidine-3'-spiro-3''-piperidine-2(3H),3''-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'
_cell_angle_alpha                102.027(7)
_cell_angle_beta                 92.423(7)
_cell_angle_gamma                100.637(7)
_cell_formula_units_Z            2
_cell_length_a                   8.535(3)
_cell_length_b                   11.441(4)
_cell_length_c                   15.682(6)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.51
_cell_volume                     1466.8(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.084P)²P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                2883
_reflns_number_total             5152
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6240.cif
_cod_data_source_block           I
_cod_original_cell_volume        1466.8(10)
_cod_database_code               2202135
_cod_database_fobs_code          2202135
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.3290(3) 0.5441(2) 0.19416(15) 0.0464(7) Uani d . 1 . . N
N2 -0.0016(3) 0.7926(3) 0.22094(17) 0.0584(8) Uani d . 1 . . N
N3 -0.0354(3) 0.4988(2) 0.10941(15) 0.0521(7) Uani d . 1 . . N
H3A -0.0542 0.4452 0.0609 0.062 Uiso calc R 1 . . H
O1 0.1237(3) 0.6503(2) 0.06047(13) 0.0611(7) Uani d . 1 . . O
O2 0.2191(3) 0.7492(2) 0.41867(13) 0.0623(7) Uani d . 1 . . O
C1 0.3621(4) 0.6767(3) 0.20849(19) 0.0472(8) Uani d . 1 . . C
H1A 0.3601 0.7006 0.1527 0.057 Uiso calc R 1 . . H
H1B 0.4677 0.7095 0.2386 0.057 Uiso calc R 1 . . H
C2 0.3736(4) 0.5101(3) 0.27590(19) 0.0518(8) Uani d . 1 . . C
H2A 0.4866 0.5417 0.2929 0.062 Uiso calc R 1 . . H
H2B 0.3546 0.4220 0.2671 0.062 Uiso calc R 1 . . H
C3 0.2772(4) 0.5607(3) 0.34652(18) 0.0455(8) Uani d . 1 . . C
C4 0.2428(3) 0.6845(3) 0.35056(19) 0.0469(8) Uani d . 1 . . C
C5 0.2364(4) 0.7276(3) 0.26335(18) 0.0447(8) Uani d . 1 . . C
C6 0.2577(4) 0.8684(3) 0.2798(2) 0.0524(9) Uani d . 1 . . C
H6 0.2227 0.8954 0.3381 0.063 Uiso calc R 1 . . H
C7 0.1325(4) 0.8871(3) 0.2147(2) 0.0655(10) Uani d . 1 . . C
H7A 0.1068 0.9675 0.2314 0.079 Uiso calc R 1 . . H
H7B 0.1676 0.8759 0.1560 0.079 Uiso calc R 1 . . H
C8 0.0597(4) 0.6802(3) 0.21619(18) 0.0481(8) Uani d . 1 . . C
C9 0.0591(4) 0.6091(3) 0.11943(19) 0.0485(8) Uani d . 1 . . C
C10 -0.1000(4) 0.4817(3) 0.18775(18) 0.0468(8) Uani d . 1 . . C
C11 -0.0524(4) 0.5884(3) 0.25167(18) 0.0469(8) Uani d . 1 . . C
C12 -0.1153(4) 0.5948(4) 0.33169(19) 0.0569(9) Uani d . 1 . . C
H12 -0.0910 0.6668 0.3743 0.068 Uiso calc R 1 . . H
C13 -0.2137(4) 0.4943(4) 0.3479(2) 0.0634(10) Uani d . 1 . . C
H13 -0.2550 0.4986 0.4022 0.076 Uiso calc R 1 . . H
C14 -0.2526(4) 0.3871(4) 0.2856(2) 0.0634(10) Uani d . 1 . . C
H14 -0.3155 0.3189 0.2990 0.076 Uiso calc R 1 . . H
C15 -0.1985(4) 0.3802(3) 0.2029(2) 0.0583(9) Uani d . 1 . . C
H15 -0.2278 0.3094 0.1593 0.070 Uiso calc R 1 . . H
C16 0.4123(4) 0.4874(3) 0.1216(2) 0.0606(10) Uani d . 1 . . C
H16A 0.5262 0.5062 0.1389 0.073 Uiso calc R 1 . . H
H16B 0.3956 0.5233 0.0719 0.073 Uiso calc R 1 . . H
C17 0.3591(5) 0.3507(3) 0.0931(2) 0.0588(9) Uani d . 1 . . C
C18 0.4556(5) 0.2844(4) 0.0435(2) 0.0753(12) Uani d . 1 . . C
H18 0.5537 0.3239 0.0300 0.090 Uiso calc R 1 . . H
C19 0.4078(7) 0.1594(4) 0.0135(3) 0.0939(15) Uani d . 1 . . C
H19 0.4738 0.1157 -0.0202 0.113 Uiso calc R 1 . . H
C20 0.2637(9) 0.0996(5) 0.0332(3) 0.1075(18) Uani d . 1 . . C
H20 0.2318 0.0158 0.0129 0.129 Uiso calc R 1 . . H
C21 0.1685(7) 0.1637(4) 0.0823(3) 0.0947(15) Uani d . 1 . . C
H21 0.0715 0.1233 0.0963 0.114 Uiso calc R 1 . . H
C22 0.2140(5) 0.2892(4) 0.1120(3) 0.0740(11) Uani d . 1 . . C
H22 0.1464 0.3322 0.1449 0.089 Uiso calc R 1 . . H
C23 0.2149(4) 0.5008(3) 0.40564(19) 0.0517(9) Uani d . 1 . . C
H23 0.1514 0.5403 0.4441 0.062 Uiso calc R 1 . . H
C24 0.2343(4) 0.3802(3) 0.41726(19) 0.0505(9) Uani d . 1 . . C
C25 0.3816(5) 0.3487(4) 0.4197(2) 0.0659(10) Uani d . 1 . . C
H25 0.4706 0.4034 0.4101 0.079 Uiso calc R 1 . . H
C26 0.4014(5) 0.2397(4) 0.4358(3) 0.0808(12) Uani d . 1 . . C
H26 0.5031 0.2214 0.4375 0.097 Uiso calc R 1 . . H
C27 0.2733(6) 0.1573(4) 0.4496(3) 0.0809(12) Uani d . 1 . . C
H27 0.2867 0.0822 0.4594 0.097 Uiso calc R 1 . . H
C28 0.1244(6) 0.1863(4) 0.4490(3) 0.0809(13) Uani d . 1 . . C
H28 0.0365 0.1309 0.4590 0.097 Uiso calc R 1 . . H
C29 0.1045(5) 0.2974(4) 0.4335(2) 0.0699(11) Uani d . 1 . . C
H29 0.0034 0.3168 0.4340 0.084 Uiso calc R 1 . . H
C30 0.4274(4) 0.9372(3) 0.2810(2) 0.0567(9) Uani d . 1 . . C
C31 0.5353(5) 0.9460(4) 0.3505(3) 0.0837(13) Uani d . 1 . . C
H31 0.5032 0.9086 0.3959 0.100 Uiso calc R 1 . . H
C32 0.6903(5) 1.0092(4) 0.3544(3) 0.0987(15) Uani d . 1 . . C
H32 0.7618 1.0129 0.4017 0.118 Uiso calc R 1 . . H
C33 0.7394(5) 1.0662(4) 0.2892(3) 0.0891(14) Uani d . 1 . . C
H33 0.8434 1.1099 0.2920 0.107 Uiso calc R 1 . . H
C34 0.6337(6) 1.0579(4) 0.2206(3) 0.0923(15) Uani d . 1 . . C
H34 0.6661 1.0955 0.1753 0.111 Uiso calc R 1 . . H
C35 0.4790(5) 0.9948(3) 0.2166(2) 0.0744(12) Uani d . 1 . . C
H35 0.4082 0.9914 0.1690 0.089 Uiso calc R 1 . . H
C36 -0.1439(5) 0.7821(4) 0.1619(3) 0.0804(12) Uani d . 1 . . C
H36A -0.1814 0.8575 0.1735 0.121 Uiso calc R 1 . . H
H36B -0.2264 0.7176 0.1711 0.121 Uiso calc R 1 . . H
H36C -0.1172 0.7642 0.1023 0.121 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'
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
C1 N1 C16 112.1(2) ?
C1 N1 C2 108.7(2) y
C16 N1 C2 111.1(3) ?
C7 N2 C8 107.0(3) y
C7 N2 C36 115.6(3) ?
C8 N2 C36 115.4(3) y
C9 N3 C10 111.7(3) ?
C9 N3 H3A 124.1 ?
C10 N3 H3A 124.1 ?
N1 C1 C5 109.5(2) ?
N1 C1 H1A 109.8 ?
C5 C1 H1A 109.8 ?
N1 C1 H1B 109.8 ?
C5 C1 H1B 109.8 ?
H1A C1 H1B 108.2 ?
N1 C2 C3 109.8(3) ?
N1 C2 H2A 109.7 ?
C3 C2 H2A 109.7 ?
N1 C2 H2B 109.7 ?
C3 C2 H2B 109.7 ?
H2A C2 H2B 108.2 ?
C23 C3 C4 117.1(3) ?
C23 C3 C2 124.3(3) ?
C4 C3 C2 118.6(3) ?
O2 C4 C3 122.0(3) ?
O2 C4 C5 120.9(3) ?
C3 C4 C5 117.1(3) ?
C1 C5 C4 107.5(3) ?
C1 C5 C6 113.6(3) ?
C4 C5 C6 111.3(2) ?
C1 C5 C8 112.4(2) ?
C4 C5 C8 108.6(2) ?
C6 C5 C8 103.3(3) ?
C30 C6 C7 117.7(3) ?
C30 C6 C5 115.6(3) ?
C7 C6 C5 103.4(2) ?
C30 C6 H6 106.4 ?
C7 C6 H6 106.4 ?
C5 C6 H6 106.4 ?
N2 C7 C6 101.7(3) ?
N2 C7 H7A 111.4 ?
C6 C7 H7A 111.4 ?
N2 C7 H7B 111.4 ?
C6 C7 H7B 111.4 ?
H7A C7 H7B 109.3 ?
N2 C8 C11 111.4(3) ?
N2 C8 C9 111.7(3) ?
C11 C8 C9 100.5(2) ?
N2 C8 C5 103.3(2) ?
C11 C8 C5 117.9(2) ?
C9 C8 C5 112.4(2) ?
O1 C9 N3 125.2(3) y
O1 C9 C8 125.9(3) ?
N3 C9 C8 108.6(3) ?
C15 C10 C11 122.7(3) ?
C15 C10 N3 128.1(3) ?
C11 C10 N3 109.1(3) ?
C12 C11 C10 118.4(3) ?
C12 C11 C8 131.6(3) ?
C10 C11 C8 109.9(3) ?
C13 C12 C11 119.5(3) ?
C13 C12 H12 120.2 ?
C11 C12 H12 120.2 ?
C12 C13 C14 121.3(3) ?
C12 C13 H13 119.3 ?
C14 C13 H13 119.3 ?
C13 C14 C15 120.4(3) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C10 C15 C14 117.4(3) ?
C10 C15 H15 121.3 ?
C14 C15 H15 121.3 ?
N1 C16 C17 114.3(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 ?
C18 C17 C22 118.2(4) ?
C18 C17 C16 119.1(4) ?
C22 C17 C16 122.7(3) ?
C17 C18 C19 120.6(4) ?
C17 C18 H18 119.7 ?
C19 C18 H18 119.7 ?
C20 C19 C18 120.4(5) ?
C20 C19 H19 119.8 ?
C18 C19 H19 119.8 ?
C21 C20 C19 119.5(5) ?
C21 C20 H20 120.3 ?
C19 C20 H20 120.3 ?
C20 C21 C22 120.8(5) ?
C20 C21 H21 119.6 ?
C22 C21 H21 119.6 ?
C17 C22 C21 120.5(5) ?
C17 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C3 C23 C24 127.8(3) ?
C3 C23 H23 116.1 ?
C24 C23 H23 116.1 ?
C25 C24 C29 117.5(3) ?
C25 C24 C23 121.8(3) ?
C29 C24 C23 120.5(3) ?
C26 C25 C24 122.0(4) ?
C26 C25 H25 119.0 ?
C24 C25 H25 119.0 ?
C25 C26 C27 120.4(4) ?
C25 C26 H26 119.8 ?
C27 C26 H26 119.8 ?
C26 C27 C28 119.4(4) ?
C26 C27 H27 120.3 ?
C28 C27 H27 120.3 ?
C27 C28 C29 120.2(4) ?
C27 C28 H28 119.9 ?
C29 C28 H28 119.9 ?
C28 C29 C24 120.5(4) ?
C28 C29 H29 119.8 ?
C24 C29 H29 119.8 ?
C35 C30 C31 117.3(3) ?
C35 C30 C6 123.0(3) ?
C31 C30 C6 119.6(3) ?
C30 C31 C32 121.3(4) ?
C30 C31 H31 119.4 ?
C32 C31 H31 119.4 ?
C33 C32 C31 120.4(4) ?
C33 C32 H32 119.8 ?
C31 C32 H32 119.8 ?
C34 C33 C32 118.6(4) ?
C34 C33 H33 120.7 ?
C32 C33 H33 120.7 ?
C33 C34 C35 121.0(4) ?
C33 C34 H34 119.5 ?
C35 C34 H34 119.5 ?
C30 C35 C34 121.4(4) ?
C30 C35 H35 119.3 ?
C34 C35 H35 119.3 ?
N2 C36 H36A 109.5 ?
N2 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
N2 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 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
N1 C1 . 1.458(4) ?
N1 C16 . 1.468(4) y
N1 C2 . 1.470(4) ?
N2 C7 . 1.445(4) ?
N2 C8 . 1.465(4) ?
N2 C36 . 1.467(4) y
N3 C9 . 1.341(4) ?
N3 C10 . 1.403(4) y
N3 H3A . 0.8600 ?
O1 C9 . 1.229(3) y
O2 C4 . 1.214(3) ?
C1 C5 . 1.527(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.491(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C23 . 1.336(4) ?
C3 C4 . 1.488(4) ?
C4 C5 . 1.550(4) ?
C5 C6 . 1.553(4) ?
C5 C8 . 1.597(4) ?
C6 C30 . 1.513(5) ?
C6 C7 . 1.521(5) ?
C6 H6 . 0.9800 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C11 . 1.499(4) ?
C8 C9 . 1.564(4) ?
C10 C15 . 1.372(4) ?
C10 C11 . 1.390(4) ?
C11 C12 . 1.379(4) ?
C12 C13 . 1.369(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.375(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.388(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.510(5) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.377(5) ?
C17 C22 . 1.383(5) ?
C18 C19 . 1.387(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.373(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.352(7) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.389(6) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.467(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.372(5) ?
C24 C29 . 1.389(4) ?
C25 C26 . 1.361(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.362(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.371(6) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.381(6) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
C30 C35 . 1.361(5) ?
C30 C31 . 1.372(5) ?
C31 C32 . 1.377(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.364(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.351(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.375(5) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 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
N3 H3A O1 2_565 0.86 1.99 2.835(3) 166 yes
C1 H1A O1 . 0.97 2.34 2.950(4) 120 yes
C6 H6 O2 . 0.98 2.29 2.801(4) 111 yes
C22 H22 N1 . 0.93 2.57 2.898(5) 101 yes
C23 H23 O2 . 0.93 2.47 2.800(4) 101 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
C16 N1 C1 C5 162.6(2) ?
C2 N1 C1 C5 -74.1(3) ?
C1 N1 C2 C3 60.7(3) ?
C16 N1 C2 C3 -175.4(3) ?
N1 C2 C3 C23 139.4(3) ?
N1 C2 C3 C4 -38.5(4) ?
C23 C3 C4 O2 29.0(4) ?
C2 C3 C4 O2 -152.9(3) ?
C23 C3 C4 C5 -150.3(3) ?
C2 C3 C4 C5 27.8(4) ?
N1 C1 C5 C4 58.3(3) ?
N1 C1 C5 C6 -178.1(2) ?
N1 C1 C5 C8 -61.2(3) ?
O2 C4 C5 C1 145.1(3) ?
C3 C4 C5 C1 -35.6(3) ?
O2 C4 C5 C6 20.0(4) ?
C3 C4 C5 C6 -160.6(3) ?
O2 C4 C5 C8 -93.1(3) ?
C3 C4 C5 C8 86.2(3) ?
C1 C5 C6 C30 -28.7(4) ?
C4 C5 C6 C30 92.8(3) ?
C8 C5 C6 C30 -150.7(3) ?
C1 C5 C6 C7 101.5(3) ?
C4 C5 C6 C7 -137.0(3) ?
C8 C5 C6 C7 -20.6(3) ?
C8 N2 C7 C6 -47.3(3) ?
C36 N2 C7 C6 -177.4(3) ?
C30 C6 C7 N2 169.7(3) ?
C5 C6 C7 N2 40.8(3) ?
C7 N2 C8 C11 160.8(2) ?
C36 N2 C8 C11 -69.0(4) ?
C7 N2 C8 C9 -87.7(3) ?
C36 N2 C8 C9 42.5(4) ?
C7 N2 C8 C5 33.3(3) y
C36 N2 C8 C5 163.5(3) ?
C1 C5 C8 N2 -129.2(3) ?
C4 C5 C8 N2 112.0(3) ?
C6 C5 C8 N2 -6.4(3) ?
C1 C5 C8 C11 107.5(3) ?
C4 C5 C8 C11 -11.3(4) ?
C6 C5 C8 C11 -129.6(3) ?
C1 C5 C8 C9 -8.7(4) ?
C4 C5 C8 C9 -127.5(3) ?
C6 C5 C8 C9 114.2(3) ?
C10 N3 C9 O1 -175.9(3) ?
C10 N3 C9 C8 -1.1(4) ?
N2 C8 C9 O1 55.3(4) ?
C11 C8 C9 O1 173.5(3) ?
C5 C8 C9 O1 -60.3(4) ?
N2 C8 C9 N3 -119.4(3) y
C11 C8 C9 N3 -1.2(3) ?
C5 C8 C9 N3 125.0(3) ?
C9 N3 C10 C15 -178.5(3) ?
C9 N3 C10 C11 3.2(4) ?
C15 C10 C11 C12 -4.3(5) ?
N3 C10 C11 C12 174.0(3) ?
C15 C10 C11 C8 177.7(3) ?
N3 C10 C11 C8 -4.0(4) ?
N2 C8 C11 C12 -56.1(4) ?
C9 C8 C11 C12 -174.6(3) ?
C5 C8 C11 C12 63.0(5) ?
N2 C8 C11 C10 121.6(3) ?
C9 C8 C11 C10 3.1(3) ?
C5 C8 C11 C10 -119.3(3) ?
C10 C11 C12 C13 4.2(5) ?
C8 C11 C12 C13 -178.3(3) ?
C11 C12 C13 C14 -0.7(5) ?
C12 C13 C14 C15 -3.0(6) ?
C11 C10 C15 C14 0.7(5) ?
N3 C10 C15 C14 -177.3(3) ?
C13 C14 C15 C10 2.9(5) ?
C1 N1 C16 C17 -169.3(3) ?
C2 N1 C16 C17 68.8(4) ?
N1 C16 C17 C18 -162.4(3) ?
N1 C16 C17 C22 20.0(5) ?
C22 C17 C18 C19 0.1(5) ?
C16 C17 C18 C19 -177.6(3) ?
C17 C18 C19 C20 -0.3(6) ?
C18 C19 C20 C21 -0.1(7) ?
C19 C20 C21 C22 0.8(7) ?
C18 C17 C22 C21 0.6(5) ?
C16 C17 C22 C21 178.2(3) ?
C20 C21 C22 C17 -1.1(7) ?
C4 C3 C23 C24 -178.1(3) ?
C2 C3 C23 C24 3.9(5) ?
C3 C23 C24 C25 47.7(5) ?
C3 C23 C24 C29 -137.7(3) ?
C29 C24 C25 C26 1.2(5) ?
C23 C24 C25 C26 175.9(3) ?
C24 C25 C26 C27 0.4(6) ?
C25 C26 C27 C28 -1.4(6) ?
C26 C27 C28 C29 0.8(6) ?
C27 C28 C29 C24 0.9(6) ?
C25 C24 C29 C28 -1.8(5) ?
C23 C24 C29 C28 -176.6(3) ?
C7 C6 C30 C35 -13.2(5) y
C5 C6 C30 C35 109.6(4) ?
C7 C6 C30 C31 165.0(4) ?
C5 C6 C30 C31 -72.1(4) ?
C35 C30 C31 C32 -0.9(6) ?
C6 C30 C31 C32 -179.2(4) ?
C30 C31 C32 C33 0.9(7) ?
C31 C32 C33 C34 -0.9(8) ?
C32 C33 C34 C35 0.9(7) ?
C31 C30 C35 C34 0.8(6) ?
C6 C30 C35 C34 179.1(4) ?
C33 C34 C35 C30 -0.9(7) ?
