#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/02/7150225.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_7150225
loop_
_publ_author_name
'Ilioudis, Christos A.'
'Steed, Jonathan W.'
_publ_section_title
;
 Polyaza metacyclophanes as ditopic anion receptors.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2935
_journal_page_last               2945
_journal_paper_doi               10.1039/b506828b
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C35 H41 N3 O6 S3'
_chemical_formula_weight         695.89
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5684(28)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6393(8)
_cell_length_b                   12.0999(7)
_cell_length_c                   18.0854(11)
_cell_measurement_temperature    120(2)
_cell_volume                     3284.6(3)
_computing_cell_refinement       'DENZO SMN'
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        'DENZO SMN'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS CCD'
_diffrn_measurement_method       '2o phi frames'
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26070
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0549
_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)+(0.0448P)²+2.1369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4971
_reflns_number_total             7513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506828b.txt
_cod_data_source_block           c:\structs\chris\t22\t22
_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_cell_volume        3284.6(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150225
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_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 -0.43162(4) -0.01821(6) 0.25553(4) 0.02417(16) Uani 1 1 d . . .
S2 S -0.24291(4) 0.28040(6) 0.06165(4) 0.02375(16) Uani 1 1 d . . .
S3 S 0.07595(4) 0.31985(6) 0.41823(4) 0.02464(16) Uani 1 1 d . . .
O1 O -0.39545(12) -0.12578(15) 0.28414(12) 0.0309(5) Uani 1 1 d . . .
O2 O -0.48537(12) -0.00082(17) 0.16976(11) 0.0335(5) Uani 1 1 d . . .
O3 O -0.33738(11) 0.29599(16) 0.03016(12) 0.0313(5) Uani 1 1 d . . .
O4 O -0.18696(11) 0.37197(15) 0.06440(11) 0.0281(4) Uani 1 1 d . . .
O5 O 0.03024(12) 0.40000(15) 0.35557(12) 0.0320(5) Uani 1 1 d . . .
O6 O 0.06793(12) 0.32118(16) 0.49409(12) 0.0308(4) Uani 1 1 d . . .
N1 N -0.34746(13) 0.06694(17) 0.28223(12) 0.0202(5) Uani 1 1 d . . .
N2 N -0.20771(14) 0.23486(19) 0.15423(13) 0.0265(5) Uani 1 1 d . . .
N3 N 0.03984(13) 0.19871(18) 0.37732(13) 0.0231(5) Uani 1 1 d . . .
C1 C -0.11162(16) 0.0733(2) 0.39673(15) 0.0212(5) Uani 1 1 d . . .
H1 H -0.1129 0.1463 0.4155 0.025 Uiso 1 1 calc R . .
C2 C -0.18895(16) 0.0102(2) 0.36704(15) 0.0208(5) Uani 1 1 d . . .
C3 C -0.18586(17) -0.0974(2) 0.34020(15) 0.0229(6) Uani 1 1 d . . .
H3 H -0.2384 -0.1412 0.3185 0.027 Uiso 1 1 calc R . .
C4 C -0.10689(17) -0.1404(2) 0.34498(16) 0.0261(6) Uani 1 1 d . . .
H4 H -0.1048 -0.2144 0.3284 0.031 Uiso 1 1 calc R . .
C5 C -0.03053(17) -0.0755(2) 0.37405(16) 0.0252(6) Uani 1 1 d . . .
H5 H 0.0233 -0.1054 0.3764 0.030 Uiso 1 1 calc R . .
C6 C -0.03196(16) 0.0315(2) 0.39952(15) 0.0215(5) Uani 1 1 d . . .
C7 C -0.27469(16) 0.0550(2) 0.36638(15) 0.0227(6) Uani 1 1 d . . .
H7A H -0.2947 0.0047 0.3983 0.027 Uiso 1 1 calc R . .
H7B H -0.2625 0.1280 0.3938 0.027 Uiso 1 1 calc R . .
C8 C -0.36784(17) 0.1819(2) 0.25144(17) 0.0252(6) Uani 1 1 d . . .
H8A H -0.3800 0.2269 0.2912 0.030 Uiso 1 1 calc R . .
H8B H -0.4223 0.1820 0.1989 0.030 Uiso 1 1 calc R . .
C9 C -0.29194(17) 0.2342(2) 0.23844(17) 0.0252(6) Uani 1 1 d . . .
H9A H -0.2390 0.2396 0.2919 0.030 Uiso 1 1 calc R . .
H9B H -0.3093 0.3102 0.2172 0.030 Uiso 1 1 calc R . .
C10 C -0.26687(17) 0.1698(2) 0.17905(16) 0.0261(6) Uani 1 1 d . . .
H10A H -0.2366 0.1004 0.2054 0.031 Uiso 1 1 calc R . .
H10B H -0.3217 0.1501 0.1298 0.031 Uiso 1 1 calc R . .
C11 C -0.11567(16) 0.2527(2) 0.21585(16) 0.0261(6) Uani 1 1 d . . .
H11A H -0.1167 0.2718 0.2687 0.031 Uiso 1 1 calc R . .
H11B H -0.0906 0.3167 0.1988 0.031 Uiso 1 1 calc R . .
C12 C -0.05464(18) 0.1542(2) 0.22910(16) 0.0283(6) Uani 1 1 d . . .
H12A H -0.0507 0.1371 0.1772 0.034 Uiso 1 1 calc R . .
H12B H -0.0805 0.0891 0.2441 0.034 Uiso 1 1 calc R . .
C13 C 0.03883(17) 0.1752(2) 0.29636(16) 0.0261(6) Uani 1 1 d . . .
H13A H 0.0764 0.1096 0.3014 0.031 Uiso 1 1 calc R . .
H13B H 0.0653 0.2387 0.2803 0.031 Uiso 1 1 calc R . .
C14 C 0.05162(16) 0.1022(2) 0.43117(16) 0.0248(6) Uani 1 1 d . . .
H14A H 0.0654 0.1280 0.4873 0.030 Uiso 1 1 calc R . .
H14B H 0.1025 0.0573 0.4338 0.030 Uiso 1 1 calc R . .
C15 C 0.19057(16) 0.3312(2) 0.44214(16) 0.0233(6) Uani 1 1 d . . .
C16 C 0.21678(17) 0.3784(2) 0.38629(17) 0.0279(6) Uani 1 1 d . . .
H16 H 0.1733 0.4050 0.3352 0.033 Uiso 1 1 calc R . .
C17 C 0.30732(16) 0.3867(2) 0.40520(16) 0.0239(6) Uani 1 1 d . . .
H17 H 0.3253 0.4195 0.3670 0.029 Uiso 1 1 calc R . .
C18 C 0.37149(17) 0.3473(2) 0.47985(18) 0.0282(6) Uani 1 1 d . . .
C19 C 0.34293(16) 0.3039(2) 0.53743(17) 0.0269(6) Uani 1 1 d . . .
H19 H 0.3858 0.2812 0.5900 0.032 Uiso 1 1 calc R . .
C20 C 0.25371(17) 0.2943(2) 0.51777(17) 0.0273(6) Uani 1 1 d . . .
H20 H 0.2351 0.2625 0.5559 0.033 Uiso 1 1 calc R . .
C21 C 0.46986(17) 0.3470(3) 0.49890(18) 0.0332(7) Uani 1 1 d . . .
H21A H 0.4776 0.3767 0.4519 0.050 Uiso 1 1 calc R . .
H21B H 0.4927 0.2712 0.5098 0.050 Uiso 1 1 calc R . .
H21C H 0.5028 0.3930 0.5472 0.050 Uiso 1 1 calc R . .
C22 C -0.22637(16) 0.1800(2) -0.00106(15) 0.0230(6) Uani 1 1 d . . .
C23 C -0.14183(17) 0.1652(2) 0.00183(16) 0.0251(6) Uani 1 1 d . . .
H23 H -0.0926 0.2061 0.0398 0.030 Uiso 1 1 calc R . .
C24 C -0.13020(18) 0.0914(2) -0.05046(16) 0.0281(6) Uani 1 1 d . . .
H24 H -0.0722 0.0805 -0.0473 0.034 Uiso 1 1 calc R . .
C25 C -0.20119(18) 0.0323(2) -0.10781(17) 0.0298(6) Uani 1 1 d . . .
C26 C -0.28497(18) 0.0474(2) -0.10994(17) 0.0304(6) Uani 1 1 d . . .
H26 H -0.3343 0.0076 -0.1489 0.036 Uiso 1 1 calc R . .
C27 C -0.29808(17) 0.1194(2) -0.05629(16) 0.0274(6) Uani 1 1 d . . .
H27 H -0.3554 0.1271 -0.0574 0.033 Uiso 1 1 calc R . .
C28 C -0.1866(2) -0.0439(3) -0.1668(2) 0.0421(8) Uani 1 1 d . . .
H28A H -0.1229 -0.0603 -0.1462 0.063 Uiso 1 1 calc R . .
H28B H -0.2078 -0.0083 -0.2206 0.063 Uiso 1 1 calc R . .
H28C H -0.2195 -0.1128 -0.1719 0.063 Uiso 1 1 calc R . .
C29 C -0.49724(16) 0.0189(2) 0.30706(16) 0.0240(6) Uani 1 1 d . . .
C30 C -0.54482(17) 0.1179(2) 0.28891(16) 0.0276(6) Uani 1 1 d . . .
H30 H -0.5376 0.1705 0.2532 0.033 Uiso 1 1 calc R . .
C31 C -0.60258(18) 0.1379(2) 0.32385(18) 0.0306(6) Uani 1 1 d . . .
H31 H -0.6352 0.2051 0.3119 0.037 Uiso 1 1 calc R . .
C32 C -0.61417(18) 0.0616(2) 0.37619(18) 0.0299(6) Uani 1 1 d . . .
C33 C -0.56189(18) -0.0324(2) 0.39664(17) 0.0308(6) Uani 1 1 d . . .
H33 H -0.5662 -0.0831 0.4349 0.037 Uiso 1 1 calc R . .
C34 C -0.50380(18) -0.0543(2) 0.36288(17) 0.0303(6) Uani 1 1 d . . .
H34 H -0.4684 -0.1194 0.3778 0.036 Uiso 1 1 calc R . .
C35 C -0.6837(2) 0.0789(3) 0.4084(2) 0.0402(8) Uani 1 1 d . . .
H35A H -0.7297 0.0217 0.3862 0.060 Uiso 1 1 calc R . .
H35B H -0.7111 0.1519 0.3915 0.060 Uiso 1 1 calc R . .
H35C H -0.6553 0.0744 0.4684 0.060 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
O2 S1 O1 119.52(12) . . ?
O2 S1 N1 106.39(11) . . ?
O1 S1 N1 107.03(11) . . ?
O2 S1 C29 107.07(12) . . ?
O1 S1 C29 107.36(12) . . ?
N1 S1 C29 109.17(11) . . ?
O4 S2 O3 119.72(12) . . ?
O4 S2 N2 106.76(11) . . ?
O3 S2 N2 107.55(12) . . ?
O4 S2 C22 106.00(11) . . ?
O3 S2 C22 106.48(12) . . ?
N2 S2 C22 110.16(12) . . ?
O6 S3 O5 120.75(12) . . ?
O6 S3 N3 105.97(11) . . ?
O5 S3 N3 106.41(12) . . ?
O6 S3 C15 107.50(12) . . ?
O5 S3 C15 106.76(12) . . ?
N3 S3 C15 109.10(11) . . ?
C8 N1 C7 115.4(2) . . ?
C8 N1 S1 116.91(16) . . ?
C7 N1 S1 117.16(16) . . ?
C11 N2 C10 117.5(2) . . ?
C11 N2 S2 121.97(17) . . ?
C10 N2 S2 120.50(17) . . ?
C14 N3 C13 116.2(2) . . ?
C14 N3 S3 119.44(17) . . ?
C13 N3 S3 117.60(17) . . ?
C2 C1 C6 121.4(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 C7 121.0(2) . . ?
C3 C2 C7 120.3(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C14 120.7(2) . . ?
C1 C6 C14 120.6(2) . . ?
N1 C7 C2 112.90(19) . . ?
N1 C8 C9 112.2(2) . . ?
C8 C9 C10 113.3(2) . . ?
N2 C10 C9 111.4(2) . . ?
N2 C11 C12 114.4(2) . . ?
C11 C12 C13 112.2(2) . . ?
N3 C13 C12 113.1(2) . . ?
N3 C14 C6 110.9(2) . . ?
C16 C15 C20 120.5(2) . . ?
C16 C15 S3 120.0(2) . . ?
C20 C15 S3 119.5(2) . . ?
C15 C16 C17 119.8(2) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 C21 121.3(2) . . ?
C19 C18 C21 120.1(2) . . ?
C20 C19 C18 120.5(3) . . ?
C19 C20 C15 120.1(2) . . ?
C27 C22 C23 119.9(2) . . ?
C27 C22 S2 120.15(19) . . ?
C23 C22 S2 119.9(2) . . ?
C24 C23 C22 119.7(2) . . ?
C23 C24 C25 121.5(2) . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 C28 119.9(3) . . ?
C26 C25 C28 121.8(3) . . ?
C27 C26 C25 121.4(3) . . ?
C22 C27 C26 119.2(2) . . ?
C34 C29 C30 120.4(2) . . ?
C34 C29 S1 118.8(2) . . ?
C30 C29 S1 120.7(2) . . ?
C31 C30 C29 118.7(2) . . ?
C30 C31 C32 121.5(3) . . ?
C33 C32 C31 118.1(2) . . ?
C33 C32 C35 120.5(3) . . ?
C31 C32 C35 121.4(3) . . ?
C34 C33 C32 121.5(3) . . ?
C33 C34 C29 119.6(3) . . ?
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 O2 1.433(2) . ?
S1 O1 1.434(2) . ?
S1 N1 1.635(2) . ?
S1 C29 1.772(3) . ?
S2 O4 1.4342(19) . ?
S2 O3 1.4346(18) . ?
S2 N2 1.614(2) . ?
S2 C22 1.763(3) . ?
S3 O6 1.4347(19) . ?
S3 O5 1.435(2) . ?
S3 N3 1.635(2) . ?
S3 C15 1.770(2) . ?
N1 C8 1.482(3) . ?
N1 C7 1.487(3) . ?
N2 C11 1.470(3) . ?
N2 C10 1.473(3) . ?
N3 C14 1.478(3) . ?
N3 C13 1.484(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.398(4) . ?
C2 C7 1.522(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.389(4) . ?
C5 C6 1.379(4) . ?
C6 C14 1.519(3) . ?
C8 C9 1.519(3) . ?
C9 C10 1.523(4) . ?
C11 C12 1.516(4) . ?
C12 C13 1.527(4) . ?
C15 C16 1.384(4) . ?
C15 C20 1.391(4) . ?
C16 C17 1.397(3) . ?
C17 C18 1.395(4) . ?
C18 C19 1.419(4) . ?
C18 C21 1.520(3) . ?
C19 C20 1.374(4) . ?
C22 C27 1.389(4) . ?
C22 C23 1.396(3) . ?
C23 C24 1.374(4) . ?
C24 C25 1.387(4) . ?
C25 C26 1.390(4) . ?
C25 C28 1.507(4) . ?
C26 C27 1.389(4) . ?
C29 C34 1.383(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.382(4) . ?
C32 C35 1.519(4) . ?
C33 C34 1.374(4) . ?
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
O2 S1 N1 C8 44.8(2) . . . . ?
O1 S1 N1 C8 173.66(17) . . . . ?
C29 S1 N1 C8 -70.4(2) . . . . ?
O2 S1 N1 C7 -172.01(17) . . . . ?
O1 S1 N1 C7 -43.2(2) . . . . ?
C29 S1 N1 C7 72.75(19) . . . . ?
O4 S2 N2 C11 -24.3(2) . . . . ?
O3 S2 N2 C11 -153.9(2) . . . . ?
C22 S2 N2 C11 90.4(2) . . . . ?
O4 S2 N2 C10 157.9(2) . . . . ?
O3 S2 N2 C10 28.3(2) . . . . ?
C22 S2 N2 C10 -87.4(2) . . . . ?
O6 S3 N3 C14 -31.2(2) . . . . ?
O5 S3 N3 C14 -160.94(17) . . . . ?
C15 S3 N3 C14 84.2(2) . . . . ?
O6 S3 N3 C13 178.75(17) . . . . ?
O5 S3 N3 C13 49.1(2) . . . . ?
C15 S3 N3 C13 -65.8(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C1 C2 C7 178.3(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C7 C2 C3 C4 -176.4(2) . . . . ?
C2 C3 C4 C5 -2.1(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C14 -179.9(2) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C2 C1 C6 C14 179.2(2) . . . . ?
C8 N1 C7 C2 -106.2(2) . . . . ?
S1 N1 C7 C2 110.0(2) . . . . ?
C1 C2 C7 N1 116.4(3) . . . . ?
C3 C2 C7 N1 -65.8(3) . . . . ?
C7 N1 C8 C9 67.0(3) . . . . ?
S1 N1 C8 C9 -149.21(18) . . . . ?
N1 C8 C9 C10 57.9(3) . . . . ?
C11 N2 C10 C9 71.3(3) . . . . ?
S2 N2 C10 C9 -110.8(2) . . . . ?
C8 C9 C10 N2 167.5(2) . . . . ?
C10 N2 C11 C12 78.0(3) . . . . ?
S2 N2 C11 C12 -99.9(3) . . . . ?
N2 C11 C12 C13 -177.4(2) . . . . ?
C14 N3 C13 C12 91.4(3) . . . . ?
S3 N3 C13 C12 -117.6(2) . . . . ?
C11 C12 C13 N3 60.4(3) . . . . ?
C13 N3 C14 C6 -72.3(3) . . . . ?
S3 N3 C14 C6 137.32(19) . . . . ?
C5 C6 C14 N3 116.3(3) . . . . ?
C1 C6 C14 N3 -64.6(3) . . . . ?
O6 S3 C15 C16 -152.3(2) . . . . ?
O5 S3 C15 C16 -21.4(3) . . . . ?
N3 S3 C15 C16 93.2(2) . . . . ?
O6 S3 C15 C20 26.6(2) . . . . ?
O5 S3 C15 C20 157.5(2) . . . . ?
N3 S3 C15 C20 -87.9(2) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
S3 C15 C16 C17 -179.7(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -3.1(4) . . . . ?
C16 C17 C18 C21 175.0(3) . . . . ?
C17 C18 C19 C20 4.2(4) . . . . ?
C21 C18 C19 C20 -173.9(3) . . . . ?
C18 C19 C20 C15 -2.5(4) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
S3 C15 C20 C19 -179.2(2) . . . . ?
O4 S2 C22 C27 -140.1(2) . . . . ?
O3 S2 C22 C27 -11.6(2) . . . . ?
N2 S2 C22 C27 104.8(2) . . . . ?
O4 S2 C22 C23 36.7(2) . . . . ?
O3 S2 C22 C23 165.2(2) . . . . ?
N2 S2 C22 C23 -78.5(2) . . . . ?
C27 C22 C23 C24 0.5(4) . . . . ?
S2 C22 C23 C24 -176.3(2) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C23 C24 C25 C28 177.1(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C28 C25 C26 C27 -178.8(3) . . . . ?
C23 C22 C27 C26 -2.1(4) . . . . ?
S2 C22 C27 C26 174.6(2) . . . . ?
C25 C26 C27 C22 2.0(4) . . . . ?
O2 S1 C29 C34 129.6(2) . . . . ?
O1 S1 C29 C34 0.1(3) . . . . ?
N1 S1 C29 C34 -115.6(2) . . . . ?
O2 S1 C29 C30 -47.4(2) . . . . ?
O1 S1 C29 C30 -176.9(2) . . . . ?
N1 S1 C29 C30 67.4(2) . . . . ?
C34 C29 C30 C31 -3.9(4) . . . . ?
S1 C29 C30 C31 173.0(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 4.0(4) . . . . ?
C30 C31 C32 C35 -174.4(3) . . . . ?
C31 C32 C33 C34 -3.9(4) . . . . ?
C35 C32 C33 C34 174.5(3) . . . . ?
C32 C33 C34 C29 -0.1(4) . . . . ?
C30 C29 C34 C33 4.1(4) . . . . ?
S1 C29 C34 C33 -172.9(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9460454
