#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/40/4024091.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_4024091
loop_
_publ_author_name
'Jia-Qi Li'
'Rong-Zhen Liao'
'Wan-Jian Ding'
'Ying Cheng'
_publ_section_title
;
 Highly Efficient and Site-Selective [3 + 2] Cycloaddition of
 Carbene-Derived Ambident Dipoles with Ketenes for a Straightforward
 Synthesis of Spiro-Pyrrolidones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6266
_journal_page_last               6269
_journal_paper_doi               10.1021/jo070759u
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C32 H29 N3 O S'
_chemical_formula_weight         503.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.738(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.697(4)
_cell_length_b                   8.0055(19)
_cell_length_c                   22.710(5)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.70
_cell_volume                     2670.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13204
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.866572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0458
_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)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                2535
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070759usi20070411_045531.cif
_cod_data_source_block           60502c
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4024091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
S1 S 0.49527(5) 0.36421(9) 0.08138(3) 0.0530(2) Uani 1 1 d . . .
O1 O 0.72391(14) 0.6771(3) 0.20195(9) 0.0746(7) Uani 1 1 d . . .
N1 N 0.40541(14) 0.6944(2) 0.13859(8) 0.0373(5) Uani 1 1 d . . .
N2 N 0.45065(13) 0.5293(2) 0.21647(8) 0.0383(5) Uani 1 1 d . . .
N3 N 0.63140(14) 0.5201(2) 0.14014(9) 0.0399(5) Uani 1 1 d . . .
C1 C 0.32916(17) 0.6113(3) 0.15982(10) 0.0346(6) Uani 1 1 d . . .
C2 C 0.23924(17) 0.6197(3) 0.14137(11) 0.0424(7) Uani 1 1 d . . .
H2 H 0.2210 0.6876 0.1099 0.051 Uiso 1 1 calc R . .
C3 C 0.17592(19) 0.5231(3) 0.17119(13) 0.0508(8) Uani 1 1 d . . .
H3 H 0.1146 0.5276 0.1599 0.061 Uiso 1 1 calc R . .
C4 C 0.20404(19) 0.4222(4) 0.21684(12) 0.0520(8) Uani 1 1 d . . .
H4 H 0.1612 0.3580 0.2359 0.062 Uiso 1 1 calc R . .
C5 C 0.29479(18) 0.4129(3) 0.23546(11) 0.0444(7) Uani 1 1 d . . .
H5 H 0.3132 0.3435 0.2664 0.053 Uiso 1 1 calc R . .
C6 C 0.35658(17) 0.5097(3) 0.20654(11) 0.0352(6) Uani 1 1 d . . .
C7 C 0.40188(18) 0.7470(3) 0.07681(11) 0.0439(7) Uani 1 1 d . . .
H7A H 0.3703 0.6621 0.0536 0.053 Uiso 1 1 calc R . .
H7B H 0.4635 0.7547 0.0630 0.053 Uiso 1 1 calc R . .
C8 C 0.35468(17) 0.9131(3) 0.06656(11) 0.0380(6) Uani 1 1 d . . .
C9 C 0.33719(19) 0.9644(3) 0.00927(11) 0.0517(8) Uani 1 1 d . . .
H9 H 0.3580 0.9012 -0.0219 0.062 Uiso 1 1 calc R . .
C10 C 0.2887(2) 1.1099(3) -0.00175(13) 0.0621(9) Uani 1 1 d . . .
H10 H 0.2768 1.1434 -0.0404 0.074 Uiso 1 1 calc R . .
C11 C 0.2581(2) 1.2050(3) 0.04357(14) 0.0568(8) Uani 1 1 d . . .
H11 H 0.2249 1.3018 0.0358 0.068 Uiso 1 1 calc R . .
C12 C 0.27666(19) 1.1569(3) 0.10028(12) 0.0499(7) Uani 1 1 d . . .
H12 H 0.2573 1.2228 0.1312 0.060 Uiso 1 1 calc R . .
C13 C 0.32389(18) 1.0114(3) 0.11214(12) 0.0465(7) Uani 1 1 d . . .
H13 H 0.3352 0.9788 0.1510 0.056 Uiso 1 1 calc R . .
C14 C 0.50271(19) 0.3925(3) 0.24407(11) 0.0527(8) Uani 1 1 d . . .
H14A H 0.5657 0.4035 0.2330 0.063 Uiso 1 1 calc R . .
H14B H 0.4801 0.2881 0.2276 0.063 Uiso 1 1 calc R . .
C15 C 0.50067(16) 0.3805(3) 0.31007(11) 0.0386(6) Uani 1 1 d . . .
C16 C 0.44598(19) 0.4756(4) 0.34484(12) 0.0519(8) Uani 1 1 d . . .
H16 H 0.4086 0.5571 0.3278 0.062 Uiso 1 1 calc R . .
C17 C 0.4463(2) 0.4508(4) 0.40539(13) 0.0636(9) Uani 1 1 d . . .
H17 H 0.4083 0.5147 0.4284 0.076 Uiso 1 1 calc R . .
C18 C 0.5016(2) 0.3339(4) 0.43153(14) 0.0720(10) Uani 1 1 d . . .
H18 H 0.5018 0.3181 0.4721 0.086 Uiso 1 1 calc R . .
C19 C 0.5570(3) 0.2399(4) 0.39701(15) 0.0758(10) Uani 1 1 d . . .
H19 H 0.5952 0.1601 0.4144 0.091 Uiso 1 1 calc R . .
C20 C 0.55670(19) 0.2623(3) 0.33690(13) 0.0538(8) Uani 1 1 d . . .
H20 H 0.5945 0.1973 0.3141 0.065 Uiso 1 1 calc R . .
C21 C 0.48784(16) 0.6230(3) 0.16613(10) 0.0359(6) Uani 1 1 d . . .
C22 C 0.56302(17) 0.7499(3) 0.18680(11) 0.0436(7) Uani 1 1 d . . .
C23 C 0.5529(2) 0.8176(4) 0.24864(12) 0.0651(9) Uani 1 1 d . . .
H23A H 0.5529 0.7265 0.2761 0.098 Uiso 1 1 calc R . .
H23B H 0.4966 0.8779 0.2507 0.098 Uiso 1 1 calc R . .
H23C H 0.6027 0.8912 0.2582 0.098 Uiso 1 1 calc R . .
C24 C 0.5717(2) 0.8991(3) 0.14424(14) 0.0707(9) Uani 1 1 d . . .
H24A H 0.6229 0.9665 0.1564 0.106 Uiso 1 1 calc R . .
H24B H 0.5173 0.9652 0.1448 0.106 Uiso 1 1 calc R . .
H24C H 0.5803 0.8584 0.1050 0.106 Uiso 1 1 calc R . .
C25 C 0.64966(19) 0.6509(3) 0.17999(12) 0.0476(7) Uani 1 1 d . . .
C26 C 0.54014(17) 0.5002(3) 0.12601(10) 0.0359(6) Uani 1 1 d . . .
C27 C 0.70248(17) 0.4152(3) 0.11781(12) 0.0408(7) Uani 1 1 d . . .
C28 C 0.7366(2) 0.2865(4) 0.15142(13) 0.0628(9) Uani 1 1 d . . .
H28 H 0.7149 0.2662 0.1888 0.075 Uiso 1 1 calc R . .
C29 C 0.8041(3) 0.1872(4) 0.12879(18) 0.0830(11) Uani 1 1 d . . .
H29 H 0.8265 0.0971 0.1506 0.100 Uiso 1 1 calc R . .
C30 C 0.8381(2) 0.2199(5) 0.07464(19) 0.0817(11) Uani 1 1 d . . .
H30 H 0.8846 0.1543 0.0602 0.098 Uiso 1 1 calc R . .
C31 C 0.8038(2) 0.3486(4) 0.04202(15) 0.0740(10) Uani 1 1 d . . .
H31 H 0.8271 0.3705 0.0052 0.089 Uiso 1 1 calc R . .
C32 C 0.7350(2) 0.4471(3) 0.06280(13) 0.0568(8) Uani 1 1 d . . .
H32 H 0.7108 0.5338 0.0400 0.068 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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C21 109.17(18) . . ?
C1 N1 C7 117.4(2) . . ?
C21 N1 C7 121.80(19) . . ?
C6 N2 C14 119.0(2) . . ?
C6 N2 C21 108.45(18) . . ?
C14 N2 C21 120.5(2) . . ?
C26 N3 C25 113.7(2) . . ?
C26 N3 C27 124.1(2) . . ?
C25 N3 C27 122.2(2) . . ?
C2 C1 C6 121.0(2) . . ?
C2 C1 N1 130.0(2) . . ?
C6 C1 N1 108.9(2) . . ?
C1 C2 C3 118.2(2) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 N2 130.4(2) . . ?
C1 C6 N2 108.6(2) . . ?
N1 C7 C8 113.7(2) . . ?
N1 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C13 118.6(2) . . ?
C9 C8 C7 118.5(2) . . ?
C13 C8 C7 122.8(2) . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
N2 C14 C15 116.6(2) . . ?
N2 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
N2 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C20 118.5(3) . . ?
C16 C15 C14 124.6(2) . . ?
C20 C15 C14 116.9(2) . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N1 C21 N2 101.95(18) . . ?
N1 C21 C26 114.40(19) . . ?
N2 C21 C26 109.31(19) . . ?
N1 C21 C22 116.32(19) . . ?
N2 C21 C22 111.75(19) . . ?
C26 C21 C22 103.24(19) . . ?
C25 C22 C23 112.9(2) . . ?
C25 C22 C24 104.8(2) . . ?
C23 C22 C24 108.4(2) . . ?
C25 C22 C21 102.6(2) . . ?
C23 C22 C21 115.0(2) . . ?
C24 C22 C21 112.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 N3 123.3(2) . . ?
O1 C25 C22 128.5(3) . . ?
N3 C25 C22 108.2(2) . . ?
N3 C26 C21 106.53(19) . . ?
N3 C26 S1 126.87(19) . . ?
C21 C26 S1 126.37(19) . . ?
C28 C27 C32 121.0(3) . . ?
C28 C27 N3 119.9(3) . . ?
C32 C27 N3 119.1(2) . . ?
C27 C28 C29 118.7(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 119.0(3) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
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
S1 C26 1.614(2) . ?
O1 C25 1.204(3) . ?
N1 C1 1.401(3) . ?
N1 C21 1.463(3) . ?
N1 C7 1.464(3) . ?
N2 C6 1.403(3) . ?
N2 C14 1.466(3) . ?
N2 C21 1.485(3) . ?
N3 C26 1.379(3) . ?
N3 C25 1.405(3) . ?
N3 C27 1.444(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.514(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.381(3) . ?
C8 C13 1.387(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.503(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.374(3) . ?
C15 C20 1.383(3) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.559(3) . ?
C21 C22 1.563(3) . ?
C22 C25 1.512(3) . ?
C22 C23 1.517(3) . ?
C22 C24 1.544(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 C28 1.369(3) . ?
C27 C32 1.375(3) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
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
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C21 N1 C1 C2 -170.6(2) . . . . ?
C7 N1 C1 C2 -26.6(4) . . . . ?
C21 N1 C1 C6 9.8(3) . . . . ?
C7 N1 C1 C6 153.8(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 N2 178.1(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
C2 C1 C6 N2 -178.5(2) . . . . ?
N1 C1 C6 N2 1.2(3) . . . . ?
C14 N2 C6 C5 26.7(4) . . . . ?
C21 N2 C6 C5 169.4(2) . . . . ?
C14 N2 C6 C1 -154.2(2) . . . . ?
C21 N2 C6 C1 -11.5(3) . . . . ?
C1 N1 C7 C8 84.1(3) . . . . ?
C21 N1 C7 C8 -136.7(2) . . . . ?
N1 C7 C8 C9 -171.8(2) . . . . ?
N1 C7 C8 C13 4.5(3) . . . . ?
C13 C8 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 C10 175.6(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C11 C12 C13 C8 1.1(4) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C7 C8 C13 C12 -176.2(2) . . . . ?
C6 N2 C14 C15 -81.7(3) . . . . ?
C21 N2 C14 C15 140.1(2) . . . . ?
N2 C14 C15 C16 7.7(4) . . . . ?
N2 C14 C15 C20 -173.8(2) . . . . ?
C20 C15 C16 C17 -1.1(4) . . . . ?
C14 C15 C16 C17 177.4(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C14 C15 C20 C19 -178.1(3) . . . . ?
C1 N1 C21 N2 -15.8(2) . . . . ?
C7 N1 C21 N2 -157.90(19) . . . . ?
C1 N1 C21 C26 102.1(2) . . . . ?
C7 N1 C21 C26 -40.1(3) . . . . ?
C1 N1 C21 C22 -137.6(2) . . . . ?
C7 N1 C21 C22 80.3(3) . . . . ?
C6 N2 C21 N1 16.4(2) . . . . ?
C14 N2 C21 N1 158.5(2) . . . . ?
C6 N2 C21 C26 -105.0(2) . . . . ?
C14 N2 C21 C26 37.1(3) . . . . ?
C6 N2 C21 C22 141.3(2) . . . . ?
C14 N2 C21 C22 -76.6(3) . . . . ?
N1 C21 C22 C25 -149.5(2) . . . . ?
N2 C21 C22 C25 94.0(2) . . . . ?
C26 C21 C22 C25 -23.3(2) . . . . ?
N1 C21 C22 C23 87.6(3) . . . . ?
N2 C21 C22 C23 -28.9(3) . . . . ?
C26 C21 C22 C23 -146.2(2) . . . . ?
N1 C21 C22 C24 -37.3(3) . . . . ?
N2 C21 C22 C24 -153.8(2) . . . . ?
C26 C21 C22 C24 88.8(2) . . . . ?
C26 N3 C25 O1 172.5(3) . . . . ?
C27 N3 C25 O1 -6.1(4) . . . . ?
C26 N3 C25 C22 -9.9(3) . . . . ?
C27 N3 C25 C22 171.6(2) . . . . ?
C23 C22 C25 O1 -37.3(4) . . . . ?
C24 C22 C25 O1 80.5(4) . . . . ?
C21 C22 C25 O1 -161.6(3) . . . . ?
C23 C22 C25 N3 145.3(2) . . . . ?
C24 C22 C25 N3 -97.0(2) . . . . ?
C21 C22 C25 N3 20.9(3) . . . . ?
C25 N3 C26 C21 -6.1(3) . . . . ?
C27 N3 C26 C21 172.5(2) . . . . ?
C25 N3 C26 S1 179.33(19) . . . . ?
C27 N3 C26 S1 -2.2(3) . . . . ?
N1 C21 C26 N3 146.04(19) . . . . ?
N2 C21 C26 N3 -100.4(2) . . . . ?
C22 C21 C26 N3 18.7(2) . . . . ?
N1 C21 C26 S1 -39.3(3) . . . . ?
N2 C21 C26 S1 74.2(2) . . . . ?
C22 C21 C26 S1 -166.68(18) . . . . ?
C26 N3 C27 C28 -98.1(3) . . . . ?
C25 N3 C27 C28 80.3(3) . . . . ?
C26 N3 C27 C32 82.0(3) . . . . ?
C25 N3 C27 C32 -99.6(3) . . . . ?
C32 C27 C28 C29 -0.7(4) . . . . ?
N3 C27 C28 C29 179.4(3) . . . . ?
C27 C28 C29 C30 2.1(5) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
C28 C27 C32 C31 -0.9(4) . . . . ?
N3 C27 C32 C31 178.9(3) . . . . ?
C30 C31 C32 C27 1.3(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21159302
