#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/12/7151224.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_7151224
loop_
_publ_author_name
'Besong, Gilbert'
'Jarowicki, Krzysztof'
'Kocienski, Philip J.'
'Sliwinski, Eric'
'Boyle, F. Thomas'
_publ_section_title
;
 Synthesis of (S)-(-)-N-acetylcolchinol using intramolecular biaryl
 oxidative coupling.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2193
_journal_page_last               2207
_journal_paper_doi               10.1039/b603857c
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C22 H31 N O5 S, C H2 Cl2'
_chemical_formula_sum            'C23 H33 Cl2 N O5 S'
_chemical_formula_weight         506.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7734(11)
_cell_length_b                   13.3223(16)
_cell_length_c                   20.380(2)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.31
_cell_volume                     2653.6(5)
_computing_cell_refinement       'Apex2 (Bruker-Nonius, 2004)'
_computing_data_collection       'Apex2 (Bruker-Nonius, 2004)'
_computing_data_reduction
;
SAINT enbedded in Apex2 (Bruker-Nonius, 2004)
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean
;
120 microns
;
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Mach3 kappa-type 4-circle goniostat.
;
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_detector       'Apex camera'
_diffrn_radiation_monochromator
;
graphite model mounted in "parallel" mode
;
_diffrn_radiation_source
;
Bruker Nonius FR591 rotating anode generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100306
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
2257 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0545
_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)+(0.0978P)²+1.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                4212
_reflns_number_total             5205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603857c.txt
_cod_data_source_block           es443
_cod_original_cell_volume        2653.5(5)
_cod_database_code               7151224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
C1 C 0.7667(4) -0.2208(3) 0.1293(2) 0.0287(8) Uani 1 1 d . . .
H1A H 0.7022 -0.2032 0.1649 0.034 Uiso 1 1 calc R . .
H1B H 0.7120 -0.2399 0.0903 0.034 Uiso 1 1 calc R . .
C1S C 1.3828(10) -0.1926(6) 0.0418(4) 0.116(3) Uani 1 1 d . . .
H1SA H 1.4555 -0.1575 0.0667 0.140 Uiso 1 1 calc R . .
H1SB H 1.4057 -0.1902 -0.0055 0.140 Uiso 1 1 calc R . .
C2 C 0.8536(4) -0.1288(3) 0.11249(17) 0.0243(8) Uani 1 1 d . . .
H2A H 0.9167 -0.1462 0.0762 0.029 Uiso 1 1 calc R . .
H2B H 0.9099 -0.1109 0.1511 0.029 Uiso 1 1 calc R . .
C3 C 0.7680(3) -0.0368(3) 0.09215(16) 0.0210(7) Uani 1 1 d . . .
H3 H 0.7036 -0.0588 0.0568 0.025 Uiso 1 1 calc R . .
C4 C 0.8570(3) 0.0468(3) 0.06408(16) 0.0206(7) Uani 1 1 d . . .
C5 C 0.9766(4) 0.0770(3) 0.09600(17) 0.0283(8) Uani 1 1 d . . .
H5 H 1.0039 0.0448 0.1355 0.034 Uiso 1 1 calc R . .
C6 C 1.0556(4) 0.1542(3) 0.06996(18) 0.0311(8) Uani 1 1 d . . .
H6 H 1.1355 0.1754 0.0926 0.037 Uiso 1 1 calc R . .
C7 C 1.0198(4) 0.2007(3) 0.01160(17) 0.0251(7) Uani 1 1 d . . .
H7 H 1.0753 0.2524 -0.0063 0.030 Uiso 1 1 calc R . .
C8 C 0.9010(4) 0.1699(3) -0.02021(18) 0.0254(8) Uani 1 1 d . . .
C9 C 0.8205(3) 0.0933(3) 0.00570(16) 0.0223(7) Uani 1 1 d . . .
H9 H 0.7401 0.0727 -0.0167 0.027 Uiso 1 1 calc R . .
C11 C 0.8520(4) -0.3094(3) 0.15048(17) 0.0252(8) Uani 1 1 d . . .
C12 C 0.9560(4) -0.2972(2) 0.19682(17) 0.0247(7) Uani 1 1 d . . .
H12 H 0.9732 -0.2327 0.2149 0.030 Uiso 1 1 calc R . .
C13 C 1.0341(4) -0.3785(2) 0.21658(16) 0.0230(7) Uani 1 1 d . . .
C14 C 1.0056(3) -0.4748(2) 0.19334(16) 0.0234(8) Uani 1 1 d . . .
C15 C 0.9007(4) -0.4874(3) 0.14734(17) 0.0268(8) Uani 1 1 d . . .
C16 C 0.8259(4) -0.4046(3) 0.12559(18) 0.0273(8) Uani 1 1 d . . .
H16 H 0.7565 -0.4134 0.0935 0.033 Uiso 1 1 calc R . .
C17 C 1.1662(4) -0.2738(3) 0.2873(2) 0.0393(10) Uani 1 1 d . . .
H17A H 1.2443 -0.2772 0.3174 0.047 Uiso 1 1 calc R . .
H17B H 1.0849 -0.2513 0.3113 0.047 Uiso 1 1 calc R . .
H17C H 1.1864 -0.2262 0.2519 0.047 Uiso 1 1 calc R . .
C18 C 1.1728(4) -0.5999(3) 0.1738(2) 0.0333(9) Uani 1 1 d . . .
H18A H 1.2193 -0.6565 0.1948 0.040 Uiso 1 1 calc R . .
H18B H 1.2406 -0.5494 0.1607 0.040 Uiso 1 1 calc R . .
H18C H 1.1237 -0.6237 0.1348 0.040 Uiso 1 1 calc R . .
C19 C 0.7766(5) -0.6013(3) 0.0790(2) 0.0505(12) Uani 1 1 d . . .
H19A H 0.7718 -0.6732 0.0691 0.061 Uiso 1 1 calc R . .
H19B H 0.7993 -0.5641 0.0390 0.061 Uiso 1 1 calc R . .
H19C H 0.6879 -0.5784 0.0958 0.061 Uiso 1 1 calc R . .
C31 C 0.4479(3) 0.0326(3) 0.21200(17) 0.0284(8) Uani 1 1 d . . .
C32 C 0.3031(4) 0.0723(4) 0.1993(2) 0.0434(11) Uani 1 1 d . . .
H32A H 0.2492 0.0681 0.2398 0.052 Uiso 1 1 calc R . .
H32B H 0.2593 0.0318 0.1651 0.052 Uiso 1 1 calc R . .
H32C H 0.3081 0.1424 0.1849 0.052 Uiso 1 1 calc R . .
C33 C 0.5177(4) 0.0951(3) 0.26512(18) 0.0363(9) Uani 1 1 d . . .
H33A H 0.4689 0.0865 0.3068 0.044 Uiso 1 1 calc R . .
H33B H 0.5163 0.1660 0.2525 0.044 Uiso 1 1 calc R . .
H33C H 0.6126 0.0728 0.2703 0.044 Uiso 1 1 calc R . .
C34 C 0.4441(4) -0.0792(3) 0.2296(2) 0.0391(10) Uani 1 1 d . . .
H34A H 0.3983 -0.0880 0.2720 0.047 Uiso 1 1 calc R . .
H34B H 0.5378 -0.1051 0.2324 0.047 Uiso 1 1 calc R . .
H34C H 0.3939 -0.1160 0.1957 0.047 Uiso 1 1 calc R . .
N31 N 0.6847(3) -0.0049(2) 0.14909(15) 0.0208(6) Uani 1 1 d . . .
H31 H 0.725(4) 0.024(3) 0.1767(18) 0.019(10) Uiso 1 1 d . . .
O8 O 0.8604(3) 0.2118(2) -0.07857(14) 0.0388(7) Uani 1 1 d . . .
H8 H 0.911(4) 0.261(3) -0.095(2) 0.034(11) Uiso 1 1 d . . .
O13 O 1.1415(2) -0.37130(17) 0.25991(13) 0.0277(6) Uani 1 1 d . . .
O14 O 1.0769(3) -0.55576(19) 0.21918(12) 0.0292(6) Uani 1 1 d . . .
O15 O 0.8793(3) -0.58407(19) 0.12730(14) 0.0389(7) Uani 1 1 d . . .
O31 O 0.5475(3) 0.15807(19) 0.12350(13) 0.0339(6) Uani 1 1 d . . .
Cl1S Cl 1.2249(2) -0.1371(2) 0.05609(10) 0.1101(7) Uani 1 1 d . . .
Cl2S Cl 1.3658(5) -0.3298(2) 0.07110(12) 0.1702(14) Uani 1 1 d . . .
S31 S 0.53520(8) 0.04660(6) 0.13252(4) 0.0237(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
C11 C1 C2 112.6(3) . . ?
C11 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C11 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
Cl1S C1S Cl2S 106.0(5) . . ?
Cl1S C1S H1SA 110.5 . . ?
Cl2S C1S H1SA 110.5 . . ?
Cl1S C1S H1SB 110.5 . . ?
Cl2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C1 C2 C3 113.3(3) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
N31 C3 C4 113.4(3) . . ?
N31 C3 C2 108.5(3) . . ?
C4 C3 C2 111.8(3) . . ?
N31 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
C9 C4 C5 119.1(3) . . ?
C9 C4 C3 120.1(3) . . ?
C5 C4 C3 120.9(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
O8 C8 C9 117.6(3) . . ?
O8 C8 C7 121.6(3) . . ?
C9 C8 C7 120.7(3) . . ?
C4 C9 C8 120.5(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 C1 120.5(3) . . ?
C12 C11 C1 120.3(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O13 C13 C12 123.5(3) . . ?
O13 C13 C14 115.8(3) . . ?
C12 C13 C14 120.7(3) . . ?
O14 C14 C13 119.0(3) . . ?
O14 C14 C15 121.9(3) . . ?
C13 C14 C15 118.9(3) . . ?
O15 C15 C16 124.7(3) . . ?
O15 C15 C14 115.2(3) . . ?
C16 C15 C14 120.1(3) . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O13 C17 H17A 109.5 . . ?
O13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O14 C18 H18A 109.5 . . ?
O14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O15 C19 H19A 109.5 . . ?
O15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C31 C34 112.0(3) . . ?
C33 C31 C32 110.1(3) . . ?
C34 C31 C32 110.7(3) . . ?
C33 C31 S31 111.2(2) . . ?
C34 C31 S31 108.4(3) . . ?
C32 C31 S31 104.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 N31 S31 116.5(2) . . ?
C3 N31 H31 115(3) . . ?
S31 N31 H31 113(3) . . ?
C8 O8 H8 118(3) . . ?
C13 O13 C17 116.2(3) . . ?
C14 O14 C18 113.5(3) . . ?
C15 O15 C19 117.8(3) . . ?
O31 S31 N31 111.45(15) . . ?
O31 S31 C31 104.19(16) . . ?
N31 S31 C31 100.86(15) . . ?
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
C1 C11 1.508(5) . ?
C1 C2 1.531(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1S Cl1S 1.736(10) . ?
C1S Cl2S 1.930(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2 C3 1.541(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N31 1.480(4) . ?
C3 C4 1.525(5) . ?
C3 H3 1.0000 . ?
C4 C9 1.388(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(5) . ?
C7 H7 0.9500 . ?
C8 O8 1.373(4) . ?
C8 C9 1.392(5) . ?
C9 H9 0.9500 . ?
C11 C16 1.389(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 O13 1.375(4) . ?
C13 C14 1.396(5) . ?
C14 O14 1.387(4) . ?
C14 C15 1.399(5) . ?
C15 O15 1.367(4) . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C17 O13 1.435(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O14 1.443(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O15 1.425(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 C33 1.527(5) . ?
C31 C34 1.532(5) . ?
C31 C32 1.533(5) . ?
C31 S31 1.840(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N31 S31 1.649(3) . ?
N31 H31 0.79(4) . ?
O8 H8 0.89(4) . ?
O31 S31 1.501(3) . ?
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
C11 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 N31 64.5(4) . . . . ?
C1 C2 C3 C4 -169.7(3) . . . . ?
N31 C3 C4 C9 -104.9(4) . . . . ?
C2 C3 C4 C9 132.1(3) . . . . ?
N31 C3 C4 C5 75.9(4) . . . . ?
C2 C3 C4 C5 -47.1(4) . . . . ?
C9 C4 C5 C6 1.4(5) . . . . ?
C3 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C5 C6 C7 C8 1.2(6) . . . . ?
C6 C7 C8 O8 -179.2(3) . . . . ?
C6 C7 C8 C9 -0.7(5) . . . . ?
C5 C4 C9 C8 -0.9(5) . . . . ?
C3 C4 C9 C8 179.8(3) . . . . ?
O8 C8 C9 C4 179.1(3) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
C2 C1 C11 C16 -134.4(4) . . . . ?
C2 C1 C11 C12 47.3(5) . . . . ?
C16 C11 C12 C13 1.4(5) . . . . ?
C1 C11 C12 C13 179.7(3) . . . . ?
C11 C12 C13 O13 177.3(3) . . . . ?
C11 C12 C13 C14 -3.5(5) . . . . ?
O13 C13 C14 O14 5.7(4) . . . . ?
C12 C13 C14 O14 -173.6(3) . . . . ?
O13 C13 C14 C15 -177.8(3) . . . . ?
C12 C13 C14 C15 2.9(5) . . . . ?
O14 C14 C15 O15 -3.5(5) . . . . ?
C13 C14 C15 O15 -179.9(3) . . . . ?
O14 C14 C15 C16 176.1(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
C1 C11 C16 C15 -177.1(3) . . . . ?
O15 C15 C16 C11 177.8(4) . . . . ?
C14 C15 C16 C11 -1.7(5) . . . . ?
C4 C3 N31 S31 86.3(3) . . . . ?
C2 C3 N31 S31 -148.8(2) . . . . ?
C12 C13 O13 C17 3.0(5) . . . . ?
C14 C13 O13 C17 -176.2(3) . . . . ?
C13 C14 O14 C18 -109.6(3) . . . . ?
C15 C14 O14 C18 74.0(4) . . . . ?
C16 C15 O15 C19 2.3(6) . . . . ?
C14 C15 O15 C19 -178.2(4) . . . . ?
C3 N31 S31 O31 -88.7(3) . . . . ?
C3 N31 S31 C31 161.2(3) . . . . ?
C33 C31 S31 O31 -50.3(3) . . . . ?
C34 C31 S31 O31 -173.9(2) . . . . ?
C32 C31 S31 O31 68.2(3) . . . . ?
C33 C31 S31 N31 65.3(3) . . . . ?
C34 C31 S31 N31 -58.3(3) . . . . ?
C32 C31 S31 N31 -176.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21188829
