#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207067.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_2207067
loop_
_publ_author_name
'D. Gayathri'
'P. G. Aravindan'
'D. Velmurugan'
'K. Ravikumar'
'A. R. Sureshbabu'
_publ_section_title
1'-Phenyl-2',3',5',6',7',7a'-hexahydroindan-2-spiro-2'-1H-pyrrolizine-3'-spiro-11'-indeno[1,2-b]quinoxaline-1,3-dione
_journal_coeditor_code           SJ6126
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3124
_journal_page_last               o3126
_journal_paper_doi               10.1107/S1600536805027261
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C35 H25 N3 O2'
_chemical_formula_moiety         'C35 H25 N3 O2'
_chemical_formula_sum            'C35 H25 N3 O2'
_chemical_formula_weight         519.58
_chemical_name_systematic
;
1'-Phenyl-2',3',5',6',7',7a'-hexahydroindan-2-spiro-2'-1H-pyrrolizidine-3'-
spiro-11'-indeno[1,2-b]quinoxaline-1,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1149(14)
_cell_length_b                   12.4670(16)
_cell_length_c                   18.646(2)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.30
_cell_volume                     2549.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_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 0.95
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28930
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0467
_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)+(0.0697P)²+0.4648P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                4851
_reflns_number_total             6030
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6126.cif
_cod_data_source_block           I
_cod_original_cell_volume        2548.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207067
_cod_database_fobs_code          2207067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 0.65685(11) 1.16724(10) 0.22936(6) 0.0314(3) Uani d . 1 C
C2 0.76023(11) 1.08887(10) 0.26801(6) 0.0318(3) Uani d . 1 C
C3 0.69053(11) 1.02776(11) 0.31976(7) 0.0351(3) Uani d . 1 C
H3 0.6312 0.9820 0.2893 0.042 Uiso calc R 1 H
C4 0.61781(12) 1.11704(11) 0.34902(7) 0.0376(3) Uani d . 1 C
H4 0.6665 1.1471 0.3930 0.045 Uiso calc R 1 H
C5 0.48984(14) 1.09399(14) 0.36392(9) 0.0511(4) Uani d . 1 C
H5A 0.4508 1.0380 0.3322 0.061 Uiso calc R 1 H
H5B 0.4908 1.0732 0.4141 0.061 Uiso calc R 1 H
C6 0.42671(14) 1.20106(15) 0.34734(9) 0.0542(4) Uani d . 1 C
H6A 0.4489 1.2513 0.3870 0.065 Uiso calc R 1 H
H6B 0.3388 1.1927 0.3382 0.065 Uiso calc R 1 H
C7 0.47384(13) 1.23804(13) 0.27946(8) 0.0455(3) Uani d . 1 C
H7A 0.4275 1.2060 0.2361 0.055 Uiso calc R 1 H
H7B 0.4701 1.3155 0.2749 0.055 Uiso calc R 1 H
C8 0.69923(11) 1.26390(10) 0.18900(7) 0.0336(3) Uani d . 1 C
C9 0.77170(12) 1.34975(11) 0.21599(8) 0.0409(3) Uani d . 1 C
H9 0.8033 1.3539 0.2653 0.049 Uiso calc R 1 H
C10 0.79648(14) 1.42914(12) 0.16883(9) 0.0482(4) Uani d . 1 C
H10 0.8460 1.4864 0.1868 0.058 Uiso calc R 1 H
C11 0.74941(15) 1.42535(13) 0.09558(9) 0.0510(4) Uani d . 1 C
H11 0.7691 1.4787 0.0646 0.061 Uiso calc R 1 H
C12 0.67336(14) 1.34261(12) 0.06834(8) 0.0461(3) Uani d . 1 C
H12 0.6396 1.3403 0.0193 0.055 Uiso calc R 1 H
C13 0.64825(12) 1.26295(11) 0.11553(7) 0.0359(3) Uani d . 1 C
C14 0.56357(11) 1.17368(10) 0.10203(7) 0.0338(3) Uani d . 1 C
C15 0.41156(12) 1.06881(11) 0.04688(7) 0.0365(3) Uani d . 1 C
C16 0.32318(14) 1.04302(12) -0.01387(8) 0.0454(3) Uani d . 1 C
H16 0.3163 1.0845 -0.0558 0.054 Uiso calc R 1 H
C17 0.24800(14) 0.95764(14) -0.01120(8) 0.0497(4) Uani d . 1 C
H17 0.1899 0.9412 -0.0515 0.060 Uiso calc R 1 H
C18 0.25669(13) 0.89439(13) 0.05105(8) 0.0477(3) Uani d . 1 C
H18 0.2052 0.8357 0.0517 0.057 Uiso calc R 1 H
C19 0.34050(13) 0.91813(12) 0.11119(8) 0.0422(3) Uani d . 1 C
H19 0.3453 0.8758 0.1527 0.051 Uiso calc R 1 H
C20 0.41913(11) 1.00588(10) 0.11061(7) 0.0343(3) Uani d . 1 C
C21 0.56892(11) 1.11304(10) 0.16721(6) 0.0316(3) Uani d . 1 C
C22 0.81761(12) 1.01894(11) 0.21518(7) 0.0352(3) Uani d . 1 C
C23 0.93565(12) 1.06798(12) 0.20646(7) 0.0399(3) Uani d . 1 C
C24 1.01376(14) 1.04273(15) 0.15768(9) 0.0531(4) Uani d . 1 C
H24 0.9982 0.9848 0.1261 0.064 Uiso calc R 1 H
C25 1.11488(15) 1.10661(18) 0.15781(10) 0.0644(5) Uani d . 1 C
H25 1.1673 1.0926 0.1248 0.077 Uiso calc R 1 H
C26 1.14013(15) 1.19111(16) 0.20600(11) 0.0632(5) Uani d . 1 C
H26 1.2081 1.2338 0.2040 0.076 Uiso calc R 1 H
C27 1.06659(13) 1.21324(13) 0.25693(10) 0.0520(4) Uani d . 1 C
H27 1.0857 1.2679 0.2908 0.062 Uiso calc R 1 H
C28 0.96321(12) 1.15082(11) 0.25568(7) 0.0389(3) Uani d . 1 C
C29 0.86862(11) 1.15845(11) 0.30279(7) 0.0358(3) Uani d . 1 C
C30 0.76008(13) 0.95593(11) 0.37774(7) 0.0389(3) Uani d . 1 C
C31 0.88517(15) 0.94746(15) 0.39386(10) 0.0601(5) Uani d . 1 C
H31 0.9333 0.9873 0.3673 0.072 Uiso calc R 1 H
C32 0.94052(17) 0.88068(17) 0.44891(11) 0.0725(6) Uani d . 1 C
H32 1.0251 0.8762 0.4586 0.087 Uiso calc R 1 H
C33 0.87299(18) 0.82161(14) 0.48887(10) 0.0634(5) Uani d . 1 C
H33 0.9108 0.7780 0.5263 0.076 Uiso calc R 1 H
C34 0.74820(18) 0.82731(14) 0.47311(9) 0.0591(4) Uani d . 1 C
H34 0.7008 0.7868 0.4997 0.071 Uiso calc R 1 H
C35 0.69284(15) 0.89305(13) 0.41788(9) 0.0511(4) Uani d . 1 C
H35 0.6082 0.8952 0.4073 0.061 Uiso calc R 1 H
N1 0.60093(9) 1.20003(9) 0.29150(6) 0.0350(2) Uani d . 1 N
N2 0.48671(10) 1.15466(9) 0.04253(6) 0.0388(3) Uani d . 1 N
N3 0.49948(10) 1.03088(9) 0.17295(6) 0.0350(2) Uani d . 1 N
O1 0.77482(9) 0.93715(8) 0.18751(5) 0.0476(3) Uani d . 1 O
O2 0.87610(9) 1.20940(9) 0.35810(6) 0.0496(3) Uani d . 1 O
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
N1 C1 C8 111.95(10) ?
N1 C1 C21 114.76(10) ?
C8 C1 C21 100.54(10) ?
N1 C1 C2 100.51(9) ?
C8 C1 C2 116.62(10) ?
C21 C1 C2 113.17(10) ?
C22 C2 C3 115.35(11) ?
C22 C2 C29 102.26(10) ?
C3 C2 C29 117.11(10) ?
C22 C2 C1 113.89(9) ?
C3 C2 C1 100.87(9) ?
C29 C2 C1 107.62(10) ?
C30 C3 C4 114.44(11) ?
C30 C3 C2 119.40(11) ?
C4 C3 C2 102.35(10) ?
C30 C3 H3 106.6 ?
C4 C3 H3 106.6 ?
C2 C3 H3 106.6 ?
N1 C4 C5 104.66(11) ?
N1 C4 C3 105.20(10) ?
C5 C4 C3 119.53(12) ?
N1 C4 H4 109.0 ?
C5 C4 H4 109.0 ?
C3 C4 H4 109.0 ?
C6 C5 C4 102.23(13) ?
C6 C5 H5A 111.3 ?
C4 C5 H5A 111.3 ?
C6 C5 H5B 111.3 ?
C4 C5 H5B 111.3 ?
H5A C5 H5B 109.2 ?
C5 C6 C7 103.06(12) ?
C5 C6 H6A 111.2 ?
C7 C6 H6A 111.2 ?
C5 C6 H6B 111.2 ?
C7 C6 H6B 111.2 ?
H6A C6 H6B 109.1 ?
N1 C7 C6 103.21(11) ?
N1 C7 H7A 111.1 ?
C6 C7 H7A 111.1 ?
N1 C7 H7B 111.1 ?
C6 C7 H7B 111.1 ?
H7A C7 H7B 109.1 ?
C9 C8 C13 118.86(12) ?
C9 C8 C1 129.49(12) ?
C13 C8 C1 111.53(11) ?
C10 C9 C8 119.18(13) ?
C10 C9 H9 120.4 ?
C8 C9 H9 120.4 ?
C9 C10 C11 121.49(14) ?
C9 C10 H10 119.3 ?
C11 C10 H10 119.3 ?
C12 C11 C10 120.05(14) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C11 C12 C13 118.56(14) ?
C11 C12 H12 120.7 ?
C13 C12 H12 120.7 ?
C12 C13 C8 121.76(13) ?
C12 C13 C14 129.15(12) ?
C8 C13 C14 108.93(11) ?
N2 C14 C21 123.96(12) ?
N2 C14 C13 126.96(12) ?
C21 C14 C13 108.86(11) ?
N2 C15 C16 118.86(12) ?
N2 C15 C20 122.05(11) ?
C16 C15 C20 119.09(13) ?
C17 C16 C15 120.07(14) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C16 C17 C18 120.95(13) ?
C16 C17 H17 119.5 ?
C18 C17 H17 119.5 ?
C19 C18 C17 120.37(14) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C18 C19 C20 120.30(14) ?
C18 C19 H19 119.9 ?
C20 C19 H19 119.9 ?
N3 C20 C19 119.22(12) ?
N3 C20 C15 121.55(12) ?
C19 C20 C15 119.20(12) ?
N3 C21 C14 123.17(11) ?
N3 C21 C1 126.56(11) ?
C14 C21 C1 109.94(11) ?
O1 C22 C23 126.68(12) ?
O1 C22 C2 125.50(12) ?
C23 C22 C2 107.79(11) ?
C28 C23 C24 120.57(14) ?
C28 C23 C22 109.86(12) ?
C24 C23 C22 129.57(14) ?
C25 C24 C23 117.65(17) ?
C25 C24 H24 121.2 ?
C23 C24 H24 121.2 ?
C24 C25 C26 121.35(15) ?
C24 C25 H25 119.3 ?
C26 C25 H25 119.3 ?
C27 C26 C25 121.32(16) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C26 C27 C28 117.38(16) ?
C26 C27 H27 121.3 ?
C28 C27 H27 121.3 ?
C23 C28 C27 121.61(14) ?
C23 C28 C29 109.90(12) ?
C27 C28 C29 128.49(14) ?
O2 C29 C28 125.95(12) ?
O2 C29 C2 126.77(12) ?
C28 C29 C2 107.28(11) ?
C31 C30 C35 116.97(14) ?
C31 C30 C3 125.45(13) ?
C35 C30 C3 117.58(13) ?
C30 C31 C32 121.19(16) ?
C30 C31 H31 119.4 ?
C32 C31 H31 119.4 ?
C33 C32 C31 120.94(17) ?
C33 C32 H32 119.5 ?
C31 C32 H32 119.5 ?
C32 C33 C34 118.99(16) ?
C32 C33 H33 120.5 ?
C34 C33 H33 120.5 ?
C33 C34 C35 120.16(16) ?
C33 C34 H34 119.9 ?
C35 C34 H34 119.9 ?
C34 C35 C30 121.71(16) ?
C34 C35 H35 119.1 ?
C30 C35 H35 119.1 ?
C1 N1 C7 119.50(10) y
C1 N1 C4 111.10(10) y
C7 N1 C4 109.90(10) y
C14 N2 C15 114.35(11) ?
C21 N3 C20 114.86(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.460(2) y
C1 C8 1.5350(17) ?
C1 C21 1.5440(17) ?
C1 C2 1.5885(17) ?
C2 C22 1.5306(17) ?
C2 C3 1.5348(17) ?
C2 C29 1.5391(17) ?
C3 C30 1.5149(18) ?
C3 C4 1.5278(19) ?
C3 H3 0.9800 ?
C4 N1 1.480(2) y
C4 C5 1.5205(19) ?
C4 H4 0.9800 ?
C5 C6 1.516(2) ?
C5 H5A 0.9700 ?
C5 H5B 0.9700 ?
C6 C7 1.518(2) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 N1 1.472(2) y
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 C9 1.3838(19) ?
C8 C13 1.3942(18) ?
C9 C10 1.381(2) ?
C9 H9 0.9300 ?
C10 C11 1.381(2) ?
C10 H10 0.9300 ?
C11 C12 1.377(2) ?
C11 H11 0.9300 ?
C12 C13 1.3851(19) ?
C12 H12 0.9300 ?
C13 C14 1.4528(19) ?
C14 N2 1.306(2) y
C14 C21 1.4242(17) ?
C15 N2 1.368(2) ?
C15 C16 1.4098(18) ?
C15 C20 1.4149(18) ?
C16 C17 1.359(2) ?
C16 H16 0.9300 ?
C17 C18 1.393(2) ?
C17 H17 0.9300 ?
C18 C19 1.368(2) ?
C18 H18 0.9300 ?
C19 C20 1.4013(19) ?
C19 H19 0.9300 ?
C20 N3 1.381(2) y
C21 N3 1.298(2) y
C22 O1 1.205(2) y
C22 C23 1.4803(19) ?
C23 C28 1.382(2) ?
C23 C24 1.392(2) ?
C24 C25 1.377(3) ?
C24 H24 0.9300 ?
C25 C26 1.383(3) ?
C25 H25 0.9300 ?
C26 C27 1.378(2) ?
C26 H26 0.9300 ?
C27 C28 1.385(2) ?
C27 H27 0.9300 ?
C28 C29 1.4792(19) ?
C29 O2 1.202(2) y
C30 C31 1.378(2) ?
C30 C35 1.384(2) ?
C31 C32 1.385(2) ?
C31 H31 0.9300 ?
C32 C33 1.358(3) ?
C32 H32 0.9300 ?
C33 C34 1.372(3) ?
C33 H33 0.9300 ?
C34 C35 1.380(2) ?
C34 H34 0.9300 ?
C35 H35 0.9300 ?
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
C3 H3 N3 . 0.98 2.49 3.178(2) 127
C9 H9 O2 . 0.93 2.54 3.229(2) 131
C16 H16 O1 3_675 0.93 2.51 3.252(2) 137
C18 H18 O2 2_645 0.93 2.57 3.344(2) 141
C19 H19 N1 2_645 0.93 2.46 3.275(2) 147
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
N1 C1 C2 C22 166.11(10)
C8 C1 C2 C22 -72.68(14)
C21 C1 C2 C22 43.25(14)
N1 C1 C2 C3 41.93(11)
C8 C1 C2 C3 163.14(10)
C21 C1 C2 C3 -80.93(11)
N1 C1 C2 C29 -81.29(11)
C8 C1 C2 C29 39.92(13)
C21 C1 C2 C29 155.85(10)
C22 C2 C3 C30 67.19(15)
C29 C2 C3 C30 -53.24(16)
C1 C2 C3 C30 -169.64(11)
C22 C2 C3 C4 -165.26(10)
C29 C2 C3 C4 74.31(13)
C1 C2 C3 C4 -42.09(11)
C30 C3 C4 N1 157.45(11)
C2 C3 C4 N1 26.80(12)
C30 C3 C4 C5 -85.46(15)
C2 C3 C4 C5 143.89(12)
N1 C4 C5 C6 -30.28(14)
C3 C4 C5 C6 -147.65(13)
C4 C5 C6 C7 41.04(15)
C5 C6 C7 N1 -36.05(15)
N1 C1 C8 C9 51.58(17)
C21 C1 C8 C9 173.87(13)
C2 C1 C8 C9 -63.38(17)
N1 C1 C8 C13 -124.41(11)
C21 C1 C8 C13 -2.12(13)
C2 C1 C8 C13 120.63(12)
C13 C8 C9 C10 -3.24(19)
C1 C8 C9 C10 -178.99(13)
C8 C9 C10 C11 0.8(2)
C9 C10 C11 C12 1.7(2)
C10 C11 C12 C13 -1.6(2)
C11 C12 C13 C8 -1.0(2)
C11 C12 C13 C14 173.86(14)
C9 C8 C13 C12 3.4(2)
C1 C8 C13 C12 179.88(12)
C9 C8 C13 C14 -172.35(11)
C1 C8 C13 C14 4.12(14)
C12 C13 C14 N2 -5.0(2)
C8 C13 C14 N2 170.32(13)
C12 C13 C14 C21 -179.84(14)
C8 C13 C14 C21 -4.49(14)
N2 C15 C16 C17 179.49(13)
C20 C15 C16 C17 -1.1(2)
C15 C16 C17 C18 0.0(2)
C16 C17 C18 C19 0.8(2)
C17 C18 C19 C20 -0.5(2)
C18 C19 C20 N3 177.34(13)
C18 C19 C20 C15 -0.6(2)
N2 C15 C20 N3 2.89(19)
C16 C15 C20 N3 -176.52(12)
N2 C15 C20 C19 -179.17(12)
C16 C15 C20 C19 1.42(19)
N2 C14 C21 N3 1.9(2)
C13 C14 C21 N3 176.87(11)
N2 C14 C21 C1 -171.89(12)
C13 C14 C21 C1 3.11(14)
N1 C1 C21 N3 -53.88(17)
C8 C1 C21 N3 -174.17(12)
C2 C1 C21 N3 60.69(16)
N1 C1 C21 C14 119.62(12)
C8 C1 C21 C14 -0.68(12)
C2 C1 C21 C14 -125.81(11)
C3 C2 C22 O1 34.82(17)
C29 C2 C22 O1 163.06(13)
C1 C2 C22 O1 -81.15(16)
C3 C2 C22 C23 -143.39(11)
C29 C2 C22 C23 -15.15(13)
C1 C2 C22 C23 100.63(12)
O1 C22 C23 C28 -169.94(13)
C2 C22 C23 C28 8.25(14)
O1 C22 C23 C24 11.0(2)
C2 C22 C23 C24 -170.81(14)
C28 C23 C24 C25 -3.4(2)
C22 C23 C24 C25 175.53(14)
C23 C24 C25 C26 1.8(3)
C24 C25 C26 C27 1.5(3)
C25 C26 C27 C28 -3.0(2)
C24 C23 C28 C27 1.9(2)
C22 C23 C28 C27 -177.24(13)
C24 C23 C28 C29 -177.88(13)
C22 C23 C28 C29 2.96(15)
C26 C27 C28 C23 1.3(2)
C26 C27 C28 C29 -178.89(14)
C23 C28 C29 O2 166.77(14)
C27 C28 C29 O2 -13.0(2)
C23 C28 C29 C2 -12.92(14)
C27 C28 C29 C2 167.29(14)
C22 C2 C29 O2 -162.89(14)
C3 C2 C29 O2 -35.78(19)
C1 C2 C29 O2 76.86(16)
C22 C2 C29 C28 16.79(13)
C3 C2 C29 C28 143.91(11)
C1 C2 C29 C28 -103.46(11)
C4 C3 C30 C31 -114.88(17)
C2 C3 C30 C31 6.8(2)
C4 C3 C30 C35 65.38(17)
C2 C3 C30 C35 -172.90(13)
C35 C30 C31 C32 -1.4(3)
C3 C30 C31 C32 178.86(17)
C30 C31 C32 C33 -0.2(3)
C31 C32 C33 C34 1.2(3)
C32 C33 C34 C35 -0.6(3)
C33 C34 C35 C30 -1.0(3)
C31 C30 C35 C34 2.0(2)
C3 C30 C35 C34 -178.25(15)
C8 C1 N1 C7 79.48(14)
C21 C1 N1 C7 -34.29(16)
C2 C1 N1 C7 -156.04(12)
C8 C1 N1 C4 -151.01(10)
C21 C1 N1 C4 95.22(12)
C2 C1 N1 C4 -26.53(12)
C6 C7 N1 C1 147.35(12)
C6 C7 N1 C4 17.32(15)
C5 C4 N1 C1 -126.22(12)
C3 C4 N1 C1 0.58(13)
C5 C4 N1 C7 8.20(10)
C3 C4 N1 C7 134.98(11)
C21 C14 N2 C15 -1.35(18)
C13 C14 N2 C15 -175.42(12)
C16 C15 N2 C14 178.49(12)
C20 C15 N2 C14 -0.92(18)
C14 C21 N3 C20 0.11(18)
C1 C21 N3 C20 172.80(11)
C19 C20 N3 C21 179.74(12)
C15 C20 N3 C21 -2.32(18)
