#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/62/2206295.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_2206295
loop_
_publ_author_name
'G. Usha'
'S. Selvanayagam'
'D. Velmurugan'
'K. Ravikumar'
'R. Rathna Durga'
'R. Raghunathan'
_publ_section_title
;Ethyl
 2,2''-dioxo-2',3',5',6',7',7a'-hexahydroacenaphthene-1-spiro-3'-1'H-pyrrolizine-2'spiro-1''-acenaphthene-1-carboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2267
_journal_page_last               o2269
_journal_paper_doi               10.1107/S1600536805019276
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H25 N O4'
_chemical_formula_moiety         'C32 H25 N O4'
_chemical_formula_sum            'C32 H25 N O4'
_chemical_formula_weight         487.53
_chemical_name_systematic
;
Ethyl 2,2''-dioxo-2,3,5,6,7,7a-hexahydroacenaphthene-
1-spiro-3'-1'H-pyrrolizine-2'spiro-1''-acenaphthene-1-carboxylate
;
_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                 112.4790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8348(12)
_cell_length_b                   11.1902(9)
_cell_length_c                   16.0909(13)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.3
_cell_volume                     2468.2(3)
_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, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'Bruker SMART APEX CCD 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           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0610
_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)+(0.1P)²+0.5944P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                4065
_reflns_number_total             5507
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj6101.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' 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:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206295
_cod_database_fobs_code          2206295
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
O1 0.30852(12) 0.67603(14) 0.16455(11) 0.0646(5) Uani d . 1 O
O2 0.41618(10) 0.90583(18) 0.27331(12) 0.0742(5) Uani d . 1 O
O3 0.14889(14) 0.86574(19) 0.38436(12) 0.0817(6) Uani d . 1 O
O4 0.28596(12) 0.95796(14) 0.39689(10) 0.0581(4) Uani d . 1 O
N1 0.11443(11) 0.80564(13) 0.11873(10) 0.0397(4) Uani d . 1 N
C2 0.20470(13) 0.85856(16) 0.12126(12) 0.0385(4) Uani d . 1 C
C3 0.23868(12) 0.92639(16) 0.21367(12) 0.0372(4) Uani d . 1 C
C4 0.21811(14) 0.83142(17) 0.27371(13) 0.0415(4) Uani d . 1 C
H4 0.2710 0.7725 0.2916 0.050 Uiso calc R 1 H
C5 0.12430(14) 0.77073(16) 0.21053(13) 0.0409(4) Uani d . 1 C
H5 0.0690 0.8036 0.2222 0.049 Uiso calc R 1 H
C6 0.11747(18) 0.63465(18) 0.20938(15) 0.0553(5) Uani d . 1 C
H6A 0.1809 0.5981 0.2236 0.066 Uiso calc R 1 H
H6B 0.0898 0.6061 0.2514 0.066 Uiso calc R 1 H
C7 0.0504(2) 0.6098(2) 0.11340(18) 0.0842(9) Uani d . 1 C
H7A 0.0625 0.5308 0.0952 0.101 Uiso calc R 1 H
H7B -0.0173 0.6146 0.1068 0.101 Uiso calc R 1 H
C8 0.07283(17) 0.70443(18) 0.05737(15) 0.0549(5) Uani d . 1 C
H8A 0.1193 0.6747 0.0332 0.066 Uiso calc R 1 H
H8B 0.0139 0.7286 0.0078 0.066 Uiso calc R 1 H
C9 0.28774(14) 0.76746(18) 0.12179(13) 0.0461(5) Uani d . 1 C
C10 0.32969(14) 0.81393(19) 0.05870(13) 0.0466(5) Uani d . 1 C
C11 0.40537(16) 0.7751(2) 0.03628(16) 0.0599(6) Uani d . 1 C
H11 0.4427 0.7092 0.0645 0.072 Uiso calc R 1 H
C12 0.42449(18) 0.8385(3) -0.03075(18) 0.0712(7) Uani d . 1 C
H12 0.4760 0.8140 -0.0461 0.085 Uiso calc R 1 H
C13 0.37009(18) 0.9345(3) -0.07397(17) 0.0670(7) Uani d . 1 C
H13 0.3856 0.9739 -0.1177 0.080 Uiso calc R 1 H
C14 0.29069(15) 0.9755(2) -0.05368(14) 0.0508(5) Uani d . 1 C
C15 0.27334(13) 0.91201(17) 0.01440(13) 0.0419(4) Uani d . 1 C
C16 0.19654(13) 0.93885(16) 0.04237(12) 0.0388(4) Uani d . 1 C
C17 0.13357(14) 1.02852(17) -0.00035(13) 0.0451(5) Uani d . 1 C
H17 0.0806 1.0462 0.0150 0.054 Uiso calc R 1 H
C18 0.15007(16) 1.0941(2) -0.06823(14) 0.0539(5) Uani d . 1 C
H18 0.1074 1.1558 -0.0967 0.065 Uiso calc R 1 H
C19 0.22586(17) 1.0706(2) -0.09364(15) 0.0591(6) Uani d . 1 C
H19 0.2350 1.1173 -0.1375 0.071 Uiso calc R 1 H
C20 0.34626(13) 0.9702(2) 0.24502(13) 0.0472(5) Uani d . 1 C
C21 0.34409(14) 1.1018(2) 0.23421(13) 0.0481(5) Uani d . 1 C
C22 0.41476(16) 1.1867(3) 0.24326(17) 0.0666(7) Uani d . 1 C
H22 0.4795 1.1650 0.2576 0.080 Uiso calc R 1 H
C23 0.3854(2) 1.3073(3) 0.2300(2) 0.0770(8) Uani d . 1 C
H23 0.4322 1.3652 0.2347 0.092 Uiso calc R 1 H
C24 0.2925(2) 1.3427(2) 0.21060(17) 0.0661(7) Uani d . 1 C
H24 0.2771 1.4235 0.2027 0.079 Uiso calc R 1 H
C25 0.21823(16) 1.25861(18) 0.20220(13) 0.0478(5) Uani d . 1 C
C26 0.24767(13) 1.13829(17) 0.21335(12) 0.0389(4) Uani d . 1 C
C27 0.18338(12) 1.04260(15) 0.20476(12) 0.0342(4) Uani d . 1 C
C28 0.08795(13) 1.06795(17) 0.18854(13) 0.0397(4) Uani d . 1 C
H28 0.0439 1.0068 0.1842 0.048 Uiso calc R 1 H
C29 0.05728(14) 1.18864(18) 0.17844(14) 0.0465(5) Uani d . 1 C
H29 -0.0077 1.2056 0.1671 0.056 Uiso calc R 1 H
C30 0.11928(16) 1.28065(18) 0.18464(15) 0.0514(5) Uani d . 1 C
H30 0.0961 1.3588 0.1772 0.062 Uiso calc R 1 H
C31 0.21192(15) 0.88436(18) 0.35685(14) 0.0477(5) Uani d . 1 C
C32 0.2861(2) 1.0272(3) 0.47313(19) 0.0772(8) Uani d . 1 C
H32A 0.2975 0.9752 0.5244 0.093 Uiso calc R 1 H
H32B 0.2235 1.0662 0.4585 0.093 Uiso calc R 1 H
C33 0.3633(4) 1.1161(4) 0.4946(3) 0.1344(17) Uani d . 1 C
H33A 0.4254 1.0767 0.5133 0.202 Uiso calc R 1 H
H33B 0.3617 1.1665 0.5423 0.202 Uiso calc R 1 H
H33C 0.3537 1.1639 0.4423 0.202 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
C31 O4 C32 118.40(18) ?
C2 N1 C8 118.6(2) y
C2 N1 C5 110.00(10) y
C8 N1 C5 108.8(2) y
N1 C2 C16 116.08(14) ?
N1 C2 C3 100.50(10) y
C16 C2 C3 113.50(15) ?
N1 C2 C9 116.21(15) ?
C16 C2 C9 101.33(14) ?
C3 C2 C9 109.62(14) ?
C27 C3 C4 114.90(10) y
C27 C3 C20 102.2(2) y
C4 C3 C20 116.0(2) y
C27 C3 C2 111.00(10) y
C4 C3 C2 101.00(10) y
C20 C3 C2 112.20(10) y
C31 C4 C5 114.68(16) ?
C31 C4 C3 112.41(16) ?
C5 C4 C3 103.69(14) ?
C31 C4 H4 108.6 ?
C5 C4 H4 108.6 ?
C3 C4 H4 108.6 ?
N1 C5 C6 105.70(15) ?
N1 C5 C4 105.26(14) ?
C6 C5 C4 119.30(17) ?
N1 C5 H5 108.7 ?
C6 C5 H5 108.7 ?
C4 C5 H5 108.7 ?
C7 C6 C5 102.17(18) ?
C7 C6 H6A 111.3 ?
C5 C6 H6A 111.3 ?
C7 C6 H6B 111.3 ?
C5 C6 H6B 111.3 ?
H6A C6 H6B 109.2 ?
C8 C7 C6 105.8(2) ?
C8 C7 H7A 110.6 ?
C6 C7 H7A 110.6 ?
C8 C7 H7B 110.6 ?
C6 C7 H7B 110.6 ?
H7A C7 H7B 108.7 ?
N1 C8 C7 105.69(18) ?
N1 C8 H8A 110.6 ?
C7 C8 H8A 110.6 ?
N1 C8 H8B 110.6 ?
C7 C8 H8B 110.6 ?
H8A C8 H8B 108.7 ?
O1 C9 C10 127.55(18) ?
O1 C9 C2 124.99(18) ?
C10 C9 C2 107.41(16) ?
C11 C10 C15 120.2(2) ?
C11 C10 C9 132.2(2) ?
C15 C10 C9 107.49(16) ?
C10 C11 C12 117.8(2) ?
C10 C11 H11 121.1 ?
C12 C11 H11 121.1 ?
C13 C12 C11 122.3(2) ?
C13 C12 H12 118.8 ?
C11 C12 H12 118.8 ?
C12 C13 C14 121.4(2) ?
C12 C13 H13 119.3 ?
C14 C13 H13 119.3 ?
C15 C14 C19 116.0(2) ?
C15 C14 C13 115.6(2) ?
C19 C14 C13 128.4(2) ?
C10 C15 C16 113.79(17) ?
C10 C15 C14 122.72(18) ?
C16 C15 C14 123.47(18) ?
C17 C16 C15 118.53(18) ?
C17 C16 C2 132.48(17) ?
C15 C16 C2 108.95(15) ?
C16 C17 C18 118.95(19) ?
C16 C17 H17 120.5 ?
C18 C17 H17 120.5 ?
C19 C18 C17 122.6(2) ?
C19 C18 H18 118.7 ?
C17 C18 H18 118.7 ?
C18 C19 C14 120.4(2) ?
C18 C19 H19 119.8 ?
C14 C19 H19 119.8 ?
O2 C20 C21 128.16(19) ?
O2 C20 C3 124.3(2) ?
C21 C20 C3 107.55(15) ?
C22 C21 C26 119.3(2) ?
C22 C21 C20 133.6(2) ?
C26 C21 C20 107.02(16) ?
C21 C22 C23 117.7(2) ?
C21 C22 H22 121.1 ?
C23 C22 H22 121.1 ?
C24 C23 C22 123.0(2) ?
C24 C23 H23 118.5 ?
C22 C23 H23 118.5 ?
C23 C24 C25 121.0(2) ?
C23 C24 H24 119.5 ?
C25 C24 H24 119.5 ?
C26 C25 C30 116.30(17) ?
C26 C25 C24 115.6(2) ?
C30 C25 C24 128.1(2) ?
C21 C26 C27 113.20(17) ?
C21 C26 C25 123.34(18) ?
C27 C26 C25 123.46(17) ?
C28 C27 C26 118.35(16) ?
C28 C27 C3 132.83(16) ?
C26 C27 C3 108.80(15) ?
C27 C28 C29 118.96(17) ?
C27 C28 H28 120.5 ?
C29 C28 H28 120.5 ?
C30 C29 C28 122.41(18) ?
C30 C29 H29 118.8 ?
C28 C29 H29 118.8 ?
C29 C30 C25 120.48(18) ?
C29 C30 H30 119.8 ?
C25 C30 H30 119.8 ?
O3 C31 O4 123.2(2) ?
O3 C31 C4 125.83(19) ?
O4 C31 C4 110.94(17) ?
O4 C32 C33 108.2(2) ?
O4 C32 H32A 110.1 ?
C33 C32 H32A 110.1 ?
O4 C32 H32B 110.1 ?
C33 C32 H32B 110.1 ?
H32A C32 H32B 108.4 ?
C32 C33 H33A 109.5 ?
C32 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C32 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_distance
_geom_bond_publ_flag
O1 C9 1.205(2) y
O2 C20 1.201(2) y
O3 C31 1.196(2) y
O4 C31 1.326(2) y
O4 C32 1.450(3) y
N1 C2 1.450(2) y
N1 C8 1.474(3) y
N1 C5 1.480(2) y
C2 C16 1.522(3) ?
C2 C3 1.571(3) y
C2 C9 1.596(2) ?
C3 C27 1.515(2) ?
C3 C4 1.543(3) ?
C3 C20 1.558(3) ?
C4 C31 1.498(3) ?
C4 C5 1.533(3) ?
C4 H4 0.9800 ?
C5 C6 1.526(3) ?
C5 H5 0.9800 ?
C6 C7 1.509(3) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.508(3) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.473(3) y
C10 C11 1.374(3) ?
C10 C15 1.399(3) ?
C11 C12 1.407(4) ?
C11 H11 0.9300 ?
C12 C13 1.364(4) ?
C12 H12 0.9300 ?
C13 C14 1.414(3) ?
C13 H13 0.9300 ?
C14 C15 1.409(3) ?
C14 C19 1.413(3) ?
C15 C16 1.408(3) ?
C16 C17 1.364(3) ?
C17 C18 1.413(3) ?
C17 H17 0.9300 ?
C18 C19 1.361(3) ?
C18 H18 0.9300 ?
C19 H19 0.9300 ?
C20 C21 1.481(3) y
C21 C22 1.381(3) ?
C21 C26 1.400(3) ?
C22 C23 1.409(4) ?
C22 H22 0.9300 ?
C23 C24 1.352(4) ?
C23 H23 0.9300 ?
C24 C25 1.415(3) ?
C24 H24 0.9300 ?
C25 C26 1.406(3) ?
C25 C30 1.407(3) ?
C26 C27 1.405(2) ?
C27 C28 1.368(2) ?
C28 C29 1.414(3) ?
C28 H28 0.9300 ?
C29 C30 1.359(3) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C32 C33 1.456(5) y
C32 H32A 0.9700 ?
C32 H32B 0.9700 ?
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
C6 H6A O1 . 0.97 2.57 3.214(3) 124
C23 H23 O2 2_655 0.93 2.35 3.162(3) 146
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
C8 N1 C2 C16 75.7(2) ?
C5 N1 C2 C16 -158.26(15) ?
C8 N1 C2 C3 -161.45(15) ?
C5 N1 C2 C3 -35.42(16) ?
C8 N1 C2 C9 -43.3(2) ?
C5 N1 C2 C9 82.75(18) ?
N1 C2 C3 C27 -78.79(16) ?
C16 C2 C3 C27 45.84(19) ?
C9 C2 C3 C27 158.32(15) ?
N1 C2 C3 C4 43.51(15) ?
C16 C2 C3 C4 168.13(14) ?
C9 C2 C3 C4 -79.38(16) ?
N1 C2 C3 C20 167.60(15) ?
C16 C2 C3 C20 -67.77(19) ?
C9 C2 C3 C20 44.7(2) ?
C27 C3 C4 C31 -41.2(2) ?
C20 C3 C4 C31 77.8(2) ?
C2 C3 C4 C31 -160.73(15) ?
C27 C3 C4 C5 83.26(18) ?
C20 C3 C4 C5 -157.78(15) ?
C2 C3 C4 C5 -36.32(16) ?
C2 N1 C5 C6 -114.25(17) ?
C8 N1 C5 C6 17.1(2) y
C2 N1 C5 C4 12.88(18) ?
C8 N1 C5 C4 144.27(16) ?
C31 C4 C5 N1 138.91(16) ?
C3 C4 C5 N1 15.98(18) ?
C31 C4 C5 C6 -102.7(2) ?
C3 C4 C5 C6 134.33(18) ?
N1 C5 C6 C7 -31.2(2) ?
C4 C5 C6 C7 -149.3(2) ?
C5 C6 C7 C8 34.0(3) ?
C2 N1 C8 C7 130.8(2) ?
C5 N1 C8 C7 4.2(2) ?
C6 C7 C8 N1 -24.3(3) ?
N1 C2 C9 O1 -41.3(3) ?
C16 C2 C9 O1 -168.1(2) ?
C3 C2 C9 O1 71.7(3) ?
N1 C2 C9 C10 136.51(17) ?
C16 C2 C9 C10 9.77(19) ?
C3 C2 C9 C10 -110.44(17) ?
O1 C9 C10 C11 -5.7(4) ?
C2 C9 C10 C11 176.5(2) ?
O1 C9 C10 C15 170.8(2) ?
C2 C9 C10 C15 -6.9(2) ?
C15 C10 C11 C12 1.1(3) ?
C9 C10 C11 C12 177.3(2) ?
C10 C11 C12 C13 -0.9(4) ?
C11 C12 C13 C14 -0.2(4) ?
C12 C13 C14 C15 1.0(3) ?
C12 C13 C14 C19 -178.0(2) ?
C11 C10 C15 C16 177.98(19) ?
C9 C10 C15 C16 0.9(2) ?
C11 C10 C15 C14 -0.3(3) ?
C9 C10 C15 C14 -177.38(18) ?
C19 C14 C15 C10 178.4(2) ?
C13 C14 C15 C10 -0.8(3) ?
C19 C14 C15 C16 0.3(3) ?
C13 C14 C15 C16 -178.9(2) ?
C10 C15 C16 C17 -176.17(17) ?
C14 C15 C16 C17 2.1(3) ?
C10 C15 C16 C2 5.9(2) ?
C14 C15 C16 C2 -175.85(18) ?
N1 C2 C16 C17 46.3(3) ?
C3 C2 C16 C17 -69.4(3) ?
C9 C2 C16 C17 173.1(2) ?
N1 C2 C16 C15 -136.11(16) ?
C3 C2 C16 C15 108.14(16) ?
C9 C2 C16 C15 -9.28(19) ?
C15 C16 C17 C18 -2.6(3) ?
C2 C16 C17 C18 174.80(19) ?
C16 C17 C18 C19 0.8(3) ?
C17 C18 C19 C14 1.7(4) ?
C15 C14 C19 C18 -2.1(3) ?
C13 C14 C19 C18 176.9(2) ?
C27 C3 C20 O2 168.2(2) ?
C4 C3 C20 O2 42.4(3) ?
C2 C3 C20 O2 -72.9(2) ?
C27 C3 C20 C21 -11.13(19) ?
C4 C3 C20 C21 -136.84(16) ?
C2 C3 C20 C21 107.85(17) ?
O2 C20 C21 C22 7.4(4) ?
C3 C20 C21 C22 -173.4(2) ?
O2 C20 C21 C26 -170.3(2) ?
C3 C20 C21 C26 9.0(2) ?
C26 C21 C22 C23 -0.6(3) ?
C20 C21 C22 C23 -178.0(2) ?
C21 C22 C23 C24 1.2(4) ?
C22 C23 C24 C25 -0.2(4) ?
C23 C24 C25 C26 -1.3(3) ?
C23 C24 C25 C30 178.3(2) ?
C22 C21 C26 C27 179.03(19) ?
C20 C21 C26 C27 -2.9(2) ?
C22 C21 C26 C25 -1.0(3) ?
C20 C21 C26 C25 177.05(17) ?
C30 C25 C26 C21 -177.72(18) ?
C24 C25 C26 C21 2.0(3) ?
C30 C25 C26 C27 2.2(3) ?
C24 C25 C26 C27 -178.10(19) ?
C21 C26 C27 C28 177.03(17) ?
C25 C26 C27 C28 -2.9(3) ?
C21 C26 C27 C3 -4.6(2) ?
C25 C26 C27 C3 175.44(16) ?
C4 C3 C27 C28 -46.0(3) ?
C20 C3 C27 C28 -172.5(2) ?
C2 C3 C27 C28 67.8(3) ?
C4 C3 C27 C26 135.92(16) ?
C20 C3 C27 C26 9.51(19) ?
C2 C3 C27 C26 -110.24(16) ?
C26 C27 C28 C29 1.8(3) ?
C3 C27 C28 C29 -176.04(18) ?
C27 C28 C29 C30 -0.3(3) ?
C28 C29 C30 C25 -0.4(3) ?
C26 C25 C30 C29 -0.5(3) ?
C24 C25 C30 C29 179.8(2) ?
C32 O4 C31 O3 -5.6(3) ?
C32 O4 C31 C4 173.5(2) ?
C5 C4 C31 O3 13.6(3) ?
C3 C4 C31 O3 131.7(2) ?
C5 C4 C31 O4 -165.45(16) ?
C3 C4 C31 O4 -47.3(2) ?
C31 O4 C32 C33 -169.5(3) ?
