#------------------------------------------------------------------------------
#$Date: 2018-09-09 20:43:50 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103820.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_7103820
loop_
_publ_author_name
'Grassi, Giovanni'
'Risitano, Francesco'
'Foti, Francesco'
'Cordaro, Massimiliano'
'Bruno, Giuseppe'
'Nicolò, Francesco'
_publ_section_title
;
 Regio and diastereoselective lactonisation of enolisable 1,3-dicarbonyls
 by reaction with mesoionic 1,3-oxazolium-5-olates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1868
_journal_page_last               1869
_journal_paper_doi               10.1039/b304560a
_journal_year                    2003
_chemical_absolute_configuration unk
_chemical_compound_source        'chemical synthesys'
_chemical_formula_moiety         'C26 H27 N O4'
_chemical_formula_sum            'C26 H27 N O4'
_chemical_formula_weight         417.49
_chemical_name_systematic
; 
N-Methyl-N-(3,7,7-trimethyl-2,5-dioxo-4-phenyl-3,4,5,6,7,8-hexahydro-2H
-chromen-3-yl)-benzamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             17-APR-2003
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.587(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3788(9)
_cell_length_b                   6.4952(7)
_cell_length_c                   16.451(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.959
_cell_measurement_theta_min      14.320
_cell_volume                     1107.9(2)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Bruker,1999)'
_computing_data_reduction        'XSCANS '
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'PARST97 (Nardelli, 1995) and SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 diffractometer'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3734
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.26619
_exptl_absorpt_correction_T_min  0.24474
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
ψ scan method among Kopfmann & Huber, 1968
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_preparation       're-crystallized from methanol solution'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+0.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2114
_reflns_number_total             2771
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b304560a.txt
_cod_data_source_block           risi33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7103820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.64718(17) -0.2815(3) 0.74213(11) 0.0490(5) Uani 1 1 d . . .
C2 C 0.5286(3) -0.1912(5) 0.71866(14) 0.0412(6) Uani 1 1 d . . .
C3 C 0.5373(2) 0.0374(4) 0.69991(15) 0.0386(6) Uani 1 1 d . . .
C4 C 0.5881(2) 0.1339(4) 0.78249(14) 0.0371(6) Uani 1 1 d . . .
H4 H 0.6071 0.2792 0.7723 0.045 Uiso 1 1 calc R . .
C5 C 0.7138(2) 0.0300(4) 0.80705(15) 0.0368(6) Uani 1 1 d . . .
C6 C 0.8095(3) 0.1324(5) 0.86092(16) 0.0433(6) Uani 1 1 d . . .
C7 C 0.9281(3) 0.0123(6) 0.88699(18) 0.0586(8) Uani 1 1 d . . .
H7A H 0.9099 -0.0673 0.9350 0.070 Uiso 1 1 calc R . .
H7B H 0.9968 0.1082 0.9019 0.070 Uiso 1 1 calc R . .
C8 C 0.9751(3) -0.1334(5) 0.82183(18) 0.0537(8) Uani 1 1 d . . .
C9 C 0.8636(3) -0.2727(5) 0.79455(18) 0.0506(7) Uani 1 1 d . . .
H9A H 0.8843 -0.3399 0.7441 0.061 Uiso 1 1 calc R . .
H9B H 0.8535 -0.3790 0.8352 0.061 Uiso 1 1 calc R . .
C10 C 0.7393(2) -0.1609(4) 0.78184(15) 0.0397(6) Uani 1 1 d . . .
O11 O 0.43378(18) -0.2919(3) 0.72371(11) 0.0552(6) Uani 1 1 d . . .
N12 N 0.63473(19) 0.0693(3) 0.63717(12) 0.0384(5) Uani 1 1 d . . .
C13 C 0.6416(2) -0.0756(5) 0.57796(16) 0.0406(6) Uani 1 1 d . . .
O14 O 0.57421(18) -0.2305(4) 0.57814(11) 0.0551(5) Uani 1 1 d . . .
C15 C 0.7399(2) -0.0547(4) 0.51434(14) 0.0382(6) Uani 1 1 d . . .
C16 C 0.8438(3) -0.1868(6) 0.51871(18) 0.0607(8) Uani 1 1 d . . .
H16 H 0.8553 -0.2750 0.5630 0.073 Uiso 1 1 calc R . .
C17 C 0.9312(3) -0.1892(7) 0.4577(2) 0.0726(10) Uani 1 1 d . . .
H17 H 1.0020 -0.2769 0.4615 0.087 Uiso 1 1 calc R . .
C18 C 0.9134(3) -0.0626(6) 0.39190(19) 0.0598(8) Uani 1 1 d . . .
H18 H 0.9721 -0.0642 0.3508 0.072 Uiso 1 1 calc R . .
C19 C 0.8094(3) 0.0666(6) 0.38627(16) 0.0566(8) Uani 1 1 d . . .
H19 H 0.7972 0.1519 0.3412 0.068 Uiso 1 1 calc R . .
C20 C 0.7223(2) 0.0708(5) 0.44730(16) 0.0508(7) Uani 1 1 d . . .
H20 H 0.6516 0.1588 0.4431 0.061 Uiso 1 1 calc R . .
C21 C 0.6954(3) 0.2716(5) 0.63191(18) 0.0545(7) Uani 1 1 d . . .
H21A H 0.7033 0.3321 0.6851 0.082 Uiso 0.50 1 calc PR . .
H21B H 0.6433 0.3588 0.5966 0.082 Uiso 0.50 1 calc PR . .
H21C H 0.7795 0.2569 0.6105 0.082 Uiso 0.50 1 calc PR . .
H21D H 0.7140 0.2997 0.5764 0.082 Uiso 0.50 1 d PR . .
H21E H 0.6379 0.3748 0.6510 0.082 Uiso 0.50 1 d PR . .
H21F H 0.7742 0.2733 0.6649 0.082 Uiso 0.50 1 d PR . .
C22 C 0.4070(2) 0.1210(6) 0.66978(16) 0.0523(8) Uani 1 1 d . . .
H22A H 0.4146 0.2653 0.6583 0.079 Uiso 1 1 calc R . .
H22B H 0.3454 0.1010 0.7109 0.079 Uiso 1 1 calc R . .
H22C H 0.3787 0.0495 0.6211 0.079 Uiso 1 1 calc R . .
C23 C 0.4890(2) 0.1260(4) 0.84872(14) 0.0379(6) Uani 1 1 d . . .
C24 C 0.4084(3) 0.2926(5) 0.85960(16) 0.0495(7) Uani 1 1 d . . .
H24 H 0.4138 0.4074 0.8261 0.059 Uiso 1 1 calc R . .
C25 C 0.3195(3) 0.2893(6) 0.92007(17) 0.0585(8) Uani 1 1 d . . .
H25 H 0.2656 0.4017 0.9270 0.070 Uiso 1 1 calc R . .
C26 C 0.3110(3) 0.1195(6) 0.96988(17) 0.0576(8) Uani 1 1 d . . .
H26 H 0.2506 0.1168 1.0100 0.069 Uiso 1 1 calc R . .
C27 C 0.3909(3) -0.0444(6) 0.96038(16) 0.0533(8) Uani 1 1 d . . .
H27 H 0.3859 -0.1578 0.9946 0.064 Uiso 1 1 calc R . .
C28 C 0.4801(3) -0.0424(5) 0.89958(15) 0.0460(7) Uani 1 1 d . . .
H28 H 0.5339 -0.1551 0.8932 0.055 Uiso 1 1 calc R . .
O29 O 0.7918(2) 0.3069(4) 0.88561(13) 0.0615(6) Uani 1 1 d . . .
C30 C 1.0869(3) -0.2668(8) 0.8553(2) 0.0894(13) Uani 1 1 d . . .
H30A H 1.1578 -0.1800 0.8726 0.134 Uiso 1 1 calc R . .
H30B H 1.1137 -0.3584 0.8135 0.134 Uiso 1 1 calc R . .
H30C H 1.0592 -0.3455 0.9007 0.134 Uiso 1 1 calc R . .
C31 C 1.0205(3) -0.0061(7) 0.7502(2) 0.0796(11) Uani 1 1 d . . .
H31A H 1.0907 0.0810 0.7684 0.119 Uiso 1 1 calc R . .
H31B H 0.9505 0.0774 0.7288 0.119 Uiso 1 1 calc R . .
H31C H 1.0486 -0.0967 0.7084 0.119 Uiso 1 1 calc R . .
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 -7
-1 -2 7
5 -3 8
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 C2 118.3(2) . . ?
O11 C2 O1 118.0(3) . . ?
O11 C2 C3 127.5(3) . . ?
O1 C2 C3 113.9(2) . . ?
N12 C3 C22 110.2(2) . . ?
N12 C3 C2 108.9(2) . . ?
C22 C3 C2 110.8(2) . . ?
N12 C3 C4 109.43(19) . . ?
C22 C3 C4 113.6(2) . . ?
C2 C3 C4 103.6(2) . . ?
C5 C4 C23 113.3(2) . . ?
C5 C4 C3 107.9(2) . . ?
C23 C4 C3 113.12(19) . . ?
C5 C4 H4 107.4 . . ?
C23 C4 H4 107.4 . . ?
C3 C4 H4 107.4 . . ?
C10 C5 C6 118.1(2) . . ?
C10 C5 C4 120.9(2) . . ?
C6 C5 C4 121.0(2) . . ?
O29 C6 C5 121.1(3) . . ?
O29 C6 C7 121.4(3) . . ?
C5 C6 C7 117.5(2) . . ?
C6 C7 C8 113.9(2) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 108.2(2) . . ?
C9 C8 C31 110.5(3) . . ?
C7 C8 C31 108.9(3) . . ?
C9 C8 C30 108.9(3) . . ?
C7 C8 C30 111.1(3) . . ?
C31 C8 C30 109.2(3) . . ?
C10 C9 C8 113.3(3) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C5 C10 O1 122.1(2) . . ?
C5 C10 C9 126.3(3) . . ?
O1 C10 C9 111.6(2) . . ?
C13 N12 C21 122.9(2) . . ?
C13 N12 C3 117.3(2) . . ?
C21 N12 C3 118.2(2) . . ?
O14 C13 N12 121.2(2) . . ?
O14 C13 C15 118.8(2) . . ?
N12 C13 C15 119.8(2) . . ?
C20 C15 C16 119.1(2) . . ?
C20 C15 C13 122.9(2) . . ?
C16 C15 C13 117.6(2) . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.2(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N12 C21 H21D 109.4 . . ?
H21A C21 H21D 141.1 . . ?
H21B C21 H21D 56.2 . . ?
H21C C21 H21D 56.3 . . ?
N12 C21 H21E 109.4 . . ?
H21A C21 H21E 56.3 . . ?
H21B C21 H21E 56.2 . . ?
H21C C21 H21E 141.1 . . ?
H21D C21 H21E 109.5 . . ?
N12 C21 H21F 109.6 . . ?
H21A C21 H21F 56.3 . . ?
H21B C21 H21F 141.0 . . ?
H21C C21 H21F 56.2 . . ?
H21D C21 H21F 109.4 . . ?
H21E C21 H21F 109.5 . . ?
C3 C22 H22A 109.5 . . ?
C3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.8(2) . . ?
C28 C23 C4 121.5(2) . . ?
C24 C23 C4 119.7(2) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C8 C30 H30A 109.5 . . ?
C8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C31 H31A 109.5 . . ?
C8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.378(3) . ?
O1 C2 1.402(3) . ?
C2 O11 1.188(3) . ?
C2 C3 1.520(4) . ?
C3 N12 1.491(3) . ?
C3 C22 1.520(4) . ?
C3 C4 1.566(3) . ?
C4 C5 1.507(3) . ?
C4 C23 1.533(3) . ?
C4 H4 0.9800 . ?
C5 C10 1.338(4) . ?
C5 C6 1.462(4) . ?
C6 O29 1.221(4) . ?
C6 C7 1.503(4) . ?
C7 C8 1.527(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.521(4) . ?
C8 C31 1.531(5) . ?
C8 C30 1.530(4) . ?
C9 C10 1.487(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N12 C13 1.358(3) . ?
N12 C21 1.462(4) . ?
C13 O14 1.225(3) . ?
C13 C15 1.501(4) . ?
C15 C20 1.377(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.365(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21D 0.9599 . ?
C21 H21E 0.9602 . ?
C21 H21F 0.9605 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.383(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 O14 0.93 2.46 3.346(3) 158.9 2_656
C9 H9B O29 0.97 2.30 3.218(4) 156.7 1_545
C24 H24 O11 0.93 2.59 3.522(4) 175.5 1_565
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 O1 C2 O11 -142.5(2) . . . . ?
C10 O1 C2 C3 29.9(3) . . . . ?
O11 C2 C3 N12 -133.6(3) . . . . ?
O1 C2 C3 N12 54.9(3) . . . . ?
O11 C2 C3 C22 -12.1(4) . . . . ?
O1 C2 C3 C22 176.4(2) . . . . ?
O11 C2 C3 C4 110.0(3) . . . . ?
O1 C2 C3 C4 -61.5(2) . . . . ?
N12 C3 C4 C5 -59.2(3) . . . . ?
C22 C3 C4 C5 177.2(2) . . . . ?
C2 C3 C4 C5 56.9(2) . . . . ?
N12 C3 C4 C23 174.7(2) . . . . ?
C22 C3 C4 C23 51.1(3) . . . . ?
C2 C3 C4 C23 -69.2(3) . . . . ?
C23 C4 C5 C10 99.9(3) . . . . ?
C3 C4 C5 C10 -26.1(3) . . . . ?
C23 C4 C5 C6 -78.3(3) . . . . ?
C3 C4 C5 C6 155.7(2) . . . . ?
C10 C5 C6 O29 179.7(3) . . . . ?
C4 C5 C6 O29 -2.0(4) . . . . ?
C10 C5 C6 C7 -2.4(4) . . . . ?
C4 C5 C6 C7 175.9(2) . . . . ?
O29 C6 C7 C8 -147.2(3) . . . . ?
C5 C6 C7 C8 34.9(4) . . . . ?
C6 C7 C8 C9 -54.5(3) . . . . ?
C6 C7 C8 C31 65.7(3) . . . . ?
C6 C7 C8 C30 -174.0(3) . . . . ?
C7 C8 C9 C10 43.7(3) . . . . ?
C31 C8 C9 C10 -75.5(3) . . . . ?
C30 C8 C9 C10 164.6(3) . . . . ?
C6 C5 C10 O1 169.3(2) . . . . ?
C4 C5 C10 O1 -8.9(4) . . . . ?
C6 C5 C10 C9 -8.3(4) . . . . ?
C4 C5 C10 C9 173.5(2) . . . . ?
C2 O1 C10 C5 8.2(3) . . . . ?
C2 O1 C10 C9 -173.9(2) . . . . ?
C8 C9 C10 C5 -14.2(4) . . . . ?
C8 C9 C10 O1 168.0(2) . . . . ?
C22 C3 N12 C13 -85.1(3) . . . . ?
C2 C3 N12 C13 36.6(3) . . . . ?
C4 C3 N12 C13 149.3(2) . . . . ?
C22 C3 N12 C21 81.3(3) . . . . ?
C2 C3 N12 C21 -156.9(2) . . . . ?
C4 C3 N12 C21 -44.3(3) . . . . ?
C21 N12 C13 O14 -168.8(3) . . . . ?
C3 N12 C13 O14 -3.0(4) . . . . ?
C21 N12 C13 C15 15.7(4) . . . . ?
C3 N12 C13 C15 -178.5(2) . . . . ?
O14 C13 C15 C20 103.5(3) . . . . ?
N12 C13 C15 C20 -81.0(3) . . . . ?
O14 C13 C15 C16 -68.1(3) . . . . ?
N12 C13 C15 C16 107.4(3) . . . . ?
C20 C15 C16 C17 1.8(5) . . . . ?
C13 C15 C16 C17 173.7(3) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C16 C15 C20 C19 -1.3(4) . . . . ?
C13 C15 C20 C19 -172.8(3) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C5 C4 C23 C28 -35.0(3) . . . . ?
C3 C4 C23 C28 88.1(3) . . . . ?
C5 C4 C23 C24 143.4(3) . . . . ?
C3 C4 C23 C24 -93.5(3) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C4 C23 C24 C25 -179.0(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C4 C23 C28 C27 178.7(2) . . . . ?
C26 C27 C28 C23 0.4(4) . . . . ?
