#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/33/7153331.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_7153331
loop_
_publ_author_name
'Shibata, Ikuya'
'Kojima, Ryota'
'Tsunoi, Shinji'
'Nozaki, Takashi'
'Watanabe, Tomonari'
'Ninomiya, Atsushi'
'Yasuda, Makoto'
'Baba, Akio'
_publ_section_title
;
 Synthesis of oxazolidinones initiated by regio- and diastereo-controlled
 crotylation of alpha-dicarbonyl compounds.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2009
_journal_page_last               2011
_journal_paper_doi               10.1039/c000197j
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C20 H19 N O5 S '
_chemical_formula_sum            'C20 H19 N O5 S'
_chemical_formula_weight         385.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.34(1)
_cell_angle_beta                 107.74(1)
_cell_angle_gamma                92.45(1)
_cell_formula_units_Z            2
_cell_length_a                   7.868(1)
_cell_length_b                   16.732(3)
_cell_length_c                   7.761(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      11.5
_cell_volume                     968.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0016
_diffrn_measured_fraction_theta_max 1.0016
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6013
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        1.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5631
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0612
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                2089
_reflns_number_total             5631
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c000197j.txt
_cod_data_source_block           20050226ninomiya140
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H19 N O5 S '
_cod_database_code               7153331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_calc_flag
S(1) S 0.3318(1) 0.31372(6) 0.4103(1) 0.0621(3) Uani 1.00 d
O(1) O 0.7251(3) 0.3825(2) 0.5405(3) 0.0742(9) Uani 1.00 d
O(2) O 0.4246(3) 0.1510(2) 0.2285(3) 0.0717(8) Uani 1.00 d
O(3) O 0.8193(3) 0.2679(1) 0.4504(3) 0.0531(7) Uani 1.00 d
O(4) O 0.2084(3) 0.2461(2) 0.3817(4) 0.093(1) Uani 1.00 d
O(5) O 0.3788(4) 0.3656(2) 0.5731(3) 0.092(1) Uani 1.00 d
N(1) N 0.5249(3) 0.2713(2) 0.4056(3) 0.0500(8) Uani 1.00 d
C(1) C 0.6971(4) 0.3149(2) 0.4750(4) 0.0491(10) Uani 1.00 d
C(2) C 0.5411(4) 0.1972(2) 0.3190(4) 0.052(1) Uani 1.00 d
C(3) C 0.7408(4) 0.1887(2) 0.3625(4) 0.0461(9) Uani 1.00 d
C(4) C 0.7918(5) 0.1746(2) 0.1886(5) 0.055(1) Uani 1.00 d
C(5) C 0.7400(6) 0.2390(2) 0.0652(5) 0.067(1) Uani 1.00 d
C(6) C 0.6136(6) 0.2346(3) -0.0930(5) 0.080(1) Uani 1.00 d
C(7) C 0.4971(6) 0.1641(4) -0.1856(6) 0.109(2) Uani 1.00 d
C(8) C 0.8036(4) 0.1262(2) 0.4972(4) 0.0477(9) Uani 1.00 d
C(9) C 0.9365(5) 0.1466(2) 0.6594(5) 0.066(1) Uani 1.00 d
C(10) C 0.9894(7) 0.0882(3) 0.7801(6) 0.088(2) Uani 1.00 d
C(11) C 0.9146(6) 0.0131(3) 0.7429(6) 0.079(2) Uani 1.00 d
C(12) C 0.7846(7) -0.0070(3) 0.5808(7) 0.084(2) Uani 1.00 d
C(13) C 0.7289(6) 0.0482(2) 0.4580(5) 0.069(1) Uani 1.00 d
C(14) C 0.2809(4) 0.3688(2) 0.2217(4) 0.0492(9) Uani 1.00 d
C(15) C 0.1935(5) 0.3315(2) 0.0512(5) 0.070(1) Uani 1.00 d
C(16) C 0.1554(6) 0.3752(2) -0.0965(5) 0.072(1) Uani 1.00 d
C(17) C 0.1994(5) 0.4563(2) -0.0785(4) 0.058(1) Uani 1.00 d
C(18) C 0.2860(6) 0.4918(2) 0.0935(6) 0.077(1) Uani 1.00 d
C(19) C 0.3270(6) 0.4493(2) 0.2427(5) 0.072(1) Uani 1.00 d
C(20) C 0.1527(8) 0.5030(3) -0.2422(7) 0.090(2) Uani 1.00 d
H(1) H 0.914(5) 0.171(2) 0.226(4) 0.062(9) Uiso 1.00 calc
H(2) H 0.738(4) 0.121(2) 0.132(4) 0.060(9) Uiso 1.00 calc
H(3) H 0.801(5) 0.283(2) 0.107(5) 0.08(1) Uiso 1.00 calc
H(4) H 0.591(6) 0.295(3) -0.151(6) 0.13(1) Uiso 1.00 calc
H(5) H 0.3649 0.1716 -0.1992 0.1287 Uiso 1.00 calc
H(6) H 0.5279 0.1131 -0.1155 0.1287 Uiso 1.00 calc
H(7) H 0.5052 0.1489 -0.3129 0.1287 Uiso 1.00 calc
H(8) H 0.989(5) 0.201(2) 0.696(5) 0.08(1) Uiso 1.00 calc
H(9) H 1.064(6) 0.099(3) 0.878(6) 0.09(1) Uiso 1.00 calc
H(10) H 0.954(5) -0.028(2) 0.823(5) 0.08(1) Uiso 1.00 calc
H(11) H 0.742(5) -0.053(2) 0.553(5) 0.08(1) Uiso 1.00 calc
H(12) H 0.646(6) 0.035(3) 0.351(6) 0.11(1) Uiso 1.00 calc
H(13) H 0.169(5) 0.276(2) 0.040(5) 0.09(1) Uiso 1.00 calc
H(14) H 0.088(5) 0.356(2) -0.208(5) 0.09(1) Uiso 1.00 calc
H(15) H 0.316(5) 0.545(3) 0.113(5) 0.10(1) Uiso 1.00 calc
H(16) H 0.383(5) 0.474(2) 0.348(6) 0.10(1) Uiso 1.00 calc
H(17) H 0.071(8) 0.474(4) -0.344(8) 0.179(9) Uiso 1.00 calc
H(18) H 0.105(7) 0.548(3) -0.222(7) 0.13(1) Uiso 1.00 calc
H(19) H 0.251(8) 0.519(4) -0.256(8) 0.163(8) Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
O(4) S(1) O(5) 121.4(2) yes
O(4) S(1) N(1) 102.9(2) yes
O(4) S(1) C(14) 110.9(2) yes
O(5) S(1) N(1) 105.7(1) yes
O(5) S(1) C(14) 110.7(2) yes
N(1) S(1) C(14) 103.3(1) yes
C(1) O(3) C(3) 111.8(2) yes
S(1) N(1) C(1) 122.1(2) yes
S(1) N(1) C(2) 127.6(2) yes
C(1) N(1) C(2) 109.8(3) yes
O(1) C(1) O(3) 125.3(3) yes
O(1) C(1) N(1) 126.0(3) yes
O(3) C(1) N(1) 108.6(3) yes
O(2) C(2) N(1) 127.5(3) yes
O(2) C(2) C(3) 126.9(3) yes
N(1) C(2) C(3) 105.5(3) yes
O(3) C(3) C(2) 103.3(2) yes
O(3) C(3) C(4) 107.9(3) yes
O(3) C(3) C(8) 108.7(2) yes
C(2) C(3) C(4) 110.8(3) yes
C(2) C(3) C(8) 111.2(2) yes
C(4) C(3) C(8) 114.2(3) yes
C(3) C(4) C(5) 113.2(3) yes
C(3) C(4) H(1) 105(1) no
C(3) C(4) H(2) 106(1) no
C(5) C(4) H(1) 111(1) no
C(5) C(4) H(2) 113(1) no
H(1) C(4) H(2) 106(2) no
C(4) C(5) C(6) 127.8(4) yes
C(4) C(5) H(3) 112(2) no
C(6) C(5) H(3) 119(2) no
C(5) C(6) C(7) 126.9(4) yes
C(5) C(6) H(4) 112(2) no
C(7) C(6) H(4) 120(2) no
C(6) C(7) H(5) 112.5 no
C(6) C(7) H(6) 112.4 no
C(6) C(7) H(7) 112.9 no
H(5) C(7) H(6) 105.6 no
H(5) C(7) H(7) 107.1 no
H(6) C(7) H(7) 105.8 no
C(3) C(8) C(9) 120.5(3) yes
C(3) C(8) C(13) 120.5(3) yes
C(9) C(8) C(13) 119.0(3) yes
C(8) C(9) C(10) 119.0(4) yes
C(8) C(9) H(8) 122(2) no
C(10) C(9) H(8) 118(2) no
C(9) C(10) C(11) 121.9(4) yes
C(9) C(10) H(9) 120(3) no
C(11) C(10) H(9) 117(3) no
C(10) C(11) C(12) 118.9(4) yes
C(10) C(11) H(10) 122(2) no
C(12) C(11) H(10) 119(2) no
C(11) C(12) C(13) 121.3(4) yes
C(11) C(12) H(11) 120(2) no
C(13) C(12) H(11) 118(2) no
C(8) C(13) C(12) 120.0(4) yes
C(8) C(13) H(12) 118(2) no
C(12) C(13) H(12) 121(2) no
S(1) C(14) C(15) 120.3(3) yes
S(1) C(14) C(19) 119.9(3) yes
C(15) C(14) C(19) 119.8(3) yes
C(14) C(15) C(16) 119.8(4) yes
C(14) C(15) H(13) 117(2) no
C(16) C(15) H(13) 122(2) no
C(15) C(16) C(17) 121.4(4) yes
C(15) C(16) H(14) 123(2) no
C(17) C(16) H(14) 114(2) no
C(16) C(17) C(18) 117.4(3) yes
C(16) C(17) C(20) 120.3(4) yes
C(18) C(17) C(20) 122.3(4) yes
C(17) C(18) C(19) 122.2(4) yes
C(17) C(18) H(15) 121(2) no
C(19) C(18) H(15) 116(2) no
C(14) C(19) C(18) 119.3(4) yes
C(14) C(19) H(16) 121(2) no
C(18) C(19) H(16) 119(2) no
C(17) C(20) H(17) 112(3) no
C(17) C(20) H(18) 112(3) no
C(17) C(20) H(19) 106(4) no
H(17) C(20) H(18) 107(4) no
H(17) C(20) H(19) 115(5) no
H(18) C(20) H(19) 102(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(4) 1.418(3) yes
S(1) O(5) 1.417(3) yes
S(1) N(1) 1.713(3) yes
S(1) C(14) 1.742(3) yes
O(1) C(1) 1.188(4) yes
O(2) C(2) 1.182(4) yes
O(3) C(1) 1.316(4) yes
O(3) C(3) 1.462(3) yes
N(1) C(1) 1.439(4) yes
N(1) C(2) 1.394(4) yes
C(2) C(3) 1.518(4) yes
C(3) C(4) 1.526(4) yes
C(3) C(8) 1.525(4) yes
C(4) C(5) 1.484(5) yes
C(4) H(1) 0.92(3) no
C(4) H(2) 0.98(3) no
C(5) C(6) 1.319(5) yes
C(5) H(3) 0.84(4) no
C(6) C(7) 1.458(6) yes
C(6) H(4) 1.14(5) no
C(7) H(5) 1.027 no
C(7) H(6) 1.044 no
C(7) H(7) 1.023 no
C(8) C(9) 1.377(4) yes
C(8) C(13) 1.382(5) yes
C(9) C(10) 1.394(5) yes
C(9) H(8) 0.97(3) no
C(10) C(11) 1.337(6) yes
C(10) H(9) 0.81(4) no
C(11) C(12) 1.365(6) yes
C(11) H(10) 0.95(4) no
C(12) C(13) 1.366(6) yes
C(12) H(11) 0.82(4) no
C(13) H(12) 0.89(4) no
C(14) C(15) 1.377(5) yes
C(14) C(19) 1.364(5) yes
C(15) C(16) 1.369(5) yes
C(15) H(13) 0.94(4) no
C(16) C(17) 1.371(5) yes
C(16) H(14) 0.89(4) no
C(17) C(18) 1.375(5) yes
C(17) C(20) 1.500(5) yes
C(18) C(19) 1.367(5) yes
C(18) H(15) 0.90(4) no
C(19) H(16) 0.86(4) no
C(20) H(17) 0.94(6) no
C(20) H(18) 0.89(5) no
C(20) H(19) 0.85(6) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) H(4) 3.44(5) 1_556
O(1) H(16) 2.75(4) 2_666
O(1) H(19) 2.89(6) 2_665
O(1) H(17) 2.92(6) 1_656
O(1) H(15) 2.98(4) 2_666
O(1) H(14) 3.00(4) 1_656
O(1) C(19) 3.274(5) 2_666
O(1) H(4) 3.31(5) 1_556
O(1) H(18) 3.39(5) 2_665
O(1) C(18) 3.429(5) 2_666
O(1) C(20) 3.439(6) 2_665
O(1) H(17) 3.52(6) 2_665
O(2) H(11) 2.98(4) 2_656
O(2) H(9) 3.31(4) 1_454
O(2) H(10) 3.45(3) 2_656
O(2) C(12) 3.520(5) 2_656
O(3) H(14) 3.07(4) 1_656
O(3) O(4) 3.294(3) 1_655
O(4) C(4) 3.289(5) 1_455
O(4) H(11) 3.32(4) 2_656
O(4) H(3) 3.37(4) 1_455
O(4) H(8) 3.49(3) 1_455
O(5) H(4) 2.67(5) 1_556
O(5) H(15) 3.08(4) 2_666
O(5) H(16) 3.12(4) 2_666
O(5) H(19) 3.15(6) 1_556
O(5) H(14) 3.24(4) 1_556
O(5) H(17) 3.27(6) 1_556
O(5) C(20) 3.452(6) 1_556
O(5) C(16) 3.522(5) 1_556
N(1) H(4) 3.31(5) 1_556
C(1) H(4) 3.29(5) 1_556
C(1) H(14) 3.31(4) 1_656
C(1) H(19) 3.43(6) 2_665
C(4) H(10) 3.25(4) 2_756
C(5) H(13) 3.47(4) 1_655
C(7) H(11) 3.28(4) 2_655
C(7) H(12) 3.49(4) 2_655
C(9) H(13) 3.48(4) 1_656
C(10) H(10) 3.22(4) 2_757
C(10) H(13) 3.58(4) 1_656
C(11) H(10) 3.19(4) 2_757
C(11) H(1) 3.41(3) 2_756
C(11) H(2) 3.56(3) 2_756
C(11) H(9) 3.57(4) 2_757
C(14) H(18) 3.39(5) 2_565
C(15) H(8) 3.32(4) 1_454
C(15) H(3) 3.32(4) 1_455
C(16) H(8) 3.24(4) 1_454
C(18) H(19) 3.49(6) 2_665
C(18) H(18) 3.57(5) 2_565
C(19) H(19) 3.31(6) 2_665
C(19) H(18) 3.36(5) 2_565
C(19) H(16) 3.42(4) 2_666
C(20) H(17) 3.22(6) 2_564
H(1) H(10) 2.70(5) 2_756
H(1) H(13) 3.32(5) 1_655
H(1) H(9) 3.42(5) 1_554
H(1) H(11) 3.50(5) 2_756
H(2) H(10) 2.89(5) 2_756
H(3) H(18) 2.89(6) 2_665
H(3) H(13) 3.10(5) 1_655
H(3) H(15) 3.48(6) 2_665
H(3) H(19) 3.51(7) 2_665
H(4) H(15) 2.70(6) 2_665
H(8) H(14) 2.66(5) 1_656
H(8) H(13) 2.78(5) 1_656
H(9) H(10) 2.73(6) 2_757
H(9) H(13) 3.09(6) 1_656
H(10) H(10) 2.69(7) 2_757
H(11) H(12) 3.38(6) 2_656
H(15) H(19) 3.49(7) 2_665
H(16) H(16) 2.58(8) 2_666
H(16) H(19) 3.17(7) 2_665
H(16) H(19) 3.57(8) 1_556
H(17) H(17) 2.6(1) 2_564
H(17) H(18) 3.21(8) 2_564
H(17) H(19) 3.37(9) 2_564
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
S(1) N(1) C(1) O(1) -0.2(4) yes
S(1) N(1) C(1) O(3) -178.9(2) yes
S(1) N(1) C(2) O(2) 2.4(5) yes
S(1) N(1) C(2) C(3) -178.6(2) yes
S(1) C(14) C(15) C(16) -179.4(3) yes
S(1) C(14) C(19) C(18) -179.9(3) yes
O(1) C(1) O(3) C(3) -178.6(3) yes
O(1) C(1) N(1) C(2) 172.6(3) yes
O(2) C(2) N(1) C(1) -170.0(3) yes
O(2) C(2) C(3) O(3) 170.5(3) yes
O(2) C(2) C(3) C(4) 55.2(4) yes
O(2) C(2) C(3) C(8) -73.1(4) yes
O(3) C(1) N(1) C(2) -6.0(3) yes
O(3) C(3) C(2) N(1) -8.5(3) yes
O(3) C(3) C(4) C(5) -55.1(4) yes
O(3) C(3) C(8) C(9) -9.8(4) yes
O(3) C(3) C(8) C(13) 170.5(3) yes
O(4) S(1) N(1) C(1) -163.4(2) yes
O(4) S(1) N(1) C(2) 25.1(3) yes
O(4) S(1) C(14) C(15) -27.4(3) yes
O(4) S(1) C(14) C(19) 152.3(3) yes
O(5) S(1) N(1) C(1) -35.2(3) yes
O(5) S(1) N(1) C(2) 153.4(3) yes
O(5) S(1) C(14) C(15) -165.2(3) yes
O(5) S(1) C(14) C(19) 14.5(4) yes
N(1) S(1) C(14) C(15) 82.2(3) yes
N(1) S(1) C(14) C(19) -98.2(3) yes
N(1) C(1) O(3) C(3) 0.0(3) yes
N(1) C(2) C(3) C(4) -123.9(3) yes
N(1) C(2) C(3) C(8) 107.9(3) yes
C(1) O(3) C(3) C(2) 5.3(3) yes
C(1) O(3) C(3) C(4) 122.7(3) yes
C(1) O(3) C(3) C(8) -112.9(3) yes
C(1) N(1) S(1) C(14) 81.1(2) yes
C(1) N(1) C(2) C(3) 9.0(3) yes
C(2) N(1) S(1) C(14) -90.4(3) yes
C(2) C(3) C(4) C(5) 57.3(4) yes
C(2) C(3) C(8) C(9) -122.9(3) yes
C(2) C(3) C(8) C(13) 57.5(4) yes
C(3) C(4) C(5) C(6) -109.7(5) yes
C(3) C(8) C(9) C(10) 179.4(4) yes
C(3) C(8) C(13) C(12) -179.1(4) yes
C(4) C(3) C(8) C(9) 110.7(4) yes
C(4) C(3) C(8) C(13) -68.9(4) yes
C(4) C(5) C(6) C(7) -1.4(7) yes
C(5) C(4) C(3) C(8) -176.1(3) yes
C(8) C(9) C(10) C(11) -0.2(7) yes
C(8) C(13) C(12) C(11) -0.4(7) yes
C(9) C(8) C(13) C(12) 1.3(6) yes
C(9) C(10) C(11) C(12) 1.0(7) yes
C(10) C(9) C(8) C(13) -1.0(6) yes
C(10) C(11) C(12) C(13) -0.8(7) yes
C(14) C(15) C(16) C(17) -1.3(7) yes
C(14) C(19) C(18) C(17) 0.0(7) yes
C(15) C(14) C(19) C(18) -0.2(6) yes
C(15) C(16) C(17) C(18) 1.1(6) yes
C(15) C(16) C(17) C(20) -178.7(4) yes
C(16) C(15) C(14) C(19) 0.9(6) yes
C(16) C(17) C(18) C(19) -0.4(6) yes
C(19) C(18) C(17) C(20) 179.4(4) yes
C(19) C(18) C(17) C(20) 179.4(4) yes
