#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208963.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_7208963
loop_
_publ_author_name
'Yan, Zhiqing'
'Bolokowicz, Andrew J.'
'Collett, Teage K.'
'Reeb, Sarah A.'
'Wiseman, Joshua D.'
'Wheeler, Kraig A.'
_publ_section_title
;
 Solid-state photodimerization reactions of racemic and homochiral
 phenylalanine sulfonamidecinnamic acids
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              27
_journal_paper_doi               10.1039/c2ce26307f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C18 H17 N O6 S'
_chemical_formula_sum            'C18 H17 N O6 S'
_chemical_formula_weight         375.39
_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                 104.857(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3346(8)
_cell_length_b                   7.2910(4)
_cell_length_c                   16.1284(9)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.504
_cell_measurement_theta_min      3.437
_cell_volume                     1742.94(17)
_computing_cell_refinement       APEX2
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Bruker, 2008)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10334
_diffrn_reflns_theta_full        67.67
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent lathe'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0664
_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)+(0.1125P)²+0.0693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2032
_reflns_number_gt                1693
_reflns_number_total             3003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26307f.txt
_cod_data_source_block           kaw128
_cod_original_cell_volume        1742.94(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7208963
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 0.45699(7) 0.79046(17) 0.08862(7) 0.0716(4) Uani 1 1 d . A .
O1 O -0.1312(2) 0.7669(5) -0.0789(2) 0.0945(11) Uani 1 1 d D A .
O2 O -0.1336(2) 0.9440(6) -0.1912(2) 0.1006(12) Uani 1 1 d D A .
H2 H -0.1878 0.9597 -0.1908 0.121 Uiso 1 1 calc RD . .
O3 O 0.3091(2) 1.0379(7) 0.2337(2) 0.1038(13) Uani 1 1 d . . .
O4 O 0.3117(2) 1.1875(6) 0.1132(2) 0.1026(12) Uani 1 1 d D . .
H4 H 0.2564 1.1992 0.1098 0.123 Uiso 1 1 calc RD . .
O5 O 0.4825(2) 0.6700(5) 0.1587(2) 0.0849(10) Uani 1 1 d . . .
O6 O 0.4977(2) 0.7768(5) 0.0190(2) 0.0867(10) Uani 1 1 d . . .
N1 N 0.4777(2) 0.9976(6) 0.1248(2) 0.0727(10) Uani 1 1 d D . .
H1 H 0.469(3) 1.084(5) 0.090(2) 0.087 Uiso 1 1 d D . .
C1 C -0.0938(3) 0.8605(7) -0.1257(3) 0.0751(13) Uani 1 1 d . . .
C2 C 0.0069(4) 0.8480(10) -0.1085(4) 0.069(2) Uani 0.686(10) 1 d P A 1
H7 H 0.0347 0.8954 -0.1502 0.083 Uiso 0.686(10) 1 calc PR A 1
C3 C 0.0574(4) 0.7763(10) -0.0399(5) 0.0646(18) Uani 0.686(10) 1 d P A 1
H3 H 0.0270 0.7198 -0.0022 0.078 Uiso 0.686(10) 1 calc PR A 1
C4 C 0.1564(5) 0.7714(12) -0.0128(5) 0.063(2) Uani 0.686(10) 1 d PD A 1
C5 C 0.2106(6) 0.8532(12) -0.0597(6) 0.066(2) Uani 0.686(10) 1 d PD A 1
H5 H 0.1830 0.9123 -0.1124 0.080 Uiso 0.686(10) 1 calc PR A 1
C6 C 0.3042(7) 0.8501(17) -0.0310(8) 0.066(3) Uani 0.686(10) 1 d PD A 1
H6 H 0.3415 0.8981 -0.0646 0.079 Uiso 0.686(10) 1 calc PR A 1
C7 C 0.3396(3) 0.7747(7) 0.0477(3) 0.0721(12) Uani 1 1 d . . .
C8 C 0.2913(8) 0.688(3) 0.0932(9) 0.068(4) Uani 0.686(10) 1 d PD A 1
H8 H 0.3200 0.6309 0.1461 0.082 Uiso 0.686(10) 1 calc PR A 1
C9 C 0.1978(8) 0.6817(15) 0.0618(6) 0.063(3) Uani 0.686(10) 1 d PD A 1
H9 H 0.1626 0.6151 0.0921 0.075 Uiso 0.686(10) 1 calc PR A 1
C10 C 0.3483(3) 1.0968(8) 0.1791(3) 0.0783(13) Uani 1 1 d . . .
C11 C 0.4488(3) 1.0608(7) 0.1976(3) 0.0765(13) Uani 1 1 d . . .
H11 H 0.4649 0.9651 0.2434 0.092 Uiso 1 1 calc R . .
C12 C 0.4949(3) 1.2383(7) 0.2333(3) 0.0870(15) Uani 1 1 d . . .
H12A H 0.4649 1.2871 0.2762 0.104 Uiso 1 1 calc R . .
H12B H 0.4860 1.3288 0.1861 0.104 Uiso 1 1 calc R . .
C13 C 0.5956(3) 1.2214(7) 0.2752(3) 0.0730(12) Uani 1 1 d . . .
C14 C 0.6576(4) 1.2898(8) 0.2361(3) 0.0888(14) Uani 1 1 d . . .
H14 H 0.6374 1.3442 0.1810 0.107 Uiso 1 1 calc R . .
C15 C 0.7480(4) 1.2821(9) 0.2742(4) 0.1027(17) Uani 1 1 d . . .
H15 H 0.7900 1.3309 0.2458 0.123 Uiso 1 1 calc R . .
C16 C 0.7776(4) 1.2038(9) 0.3532(5) 0.1021(18) Uani 1 1 d . . .
H16 H 0.8405 1.1964 0.3796 0.123 Uiso 1 1 calc R . .
C17 C 0.7179(4) 1.1369(9) 0.3939(3) 0.1030(19) Uani 1 1 d . . .
H17 H 0.7388 1.0843 0.4494 0.124 Uiso 1 1 calc R . .
C18 C 0.6257(3) 1.1443(8) 0.3553(3) 0.0902(15) Uani 1 1 d . . .
H18 H 0.5839 1.0964 0.3841 0.108 Uiso 1 1 calc R . .
C2A C -0.0183(10) 0.967(3) -0.0697(11) 0.086(6) Uani 0.314(10) 1 d P . 2
H2A H 0.0216 1.0148 -0.1050 0.103 Uiso 0.314(10) 1 calc PR A 2
C3A C 0.0394(11) 0.871(3) 0.0100(12) 0.089(6) Uani 0.314(10) 1 d P . 2
H3A H 0.0090 0.7555 0.0210 0.106 Uiso 0.314(10) 1 calc PR A 2
C4A C 0.1418(13) 0.832(3) 0.0181(13) 0.080(6) Uani 0.314(10) 1 d PD A 2
C5A C 0.1910(13) 0.911(3) -0.0339(15) 0.084(7) Uani 0.314(10) 1 d PD A 2
H5A H 0.1603 0.9752 -0.0842 0.101 Uiso 0.314(10) 1 calc PR A 2
C6A C 0.2850(13) 0.898(4) -0.0132(16) 0.066(6) Uani 0.314(10) 1 d PD A 2
H6A H 0.3157 0.9784 -0.0424 0.079 Uiso 0.314(10) 1 calc PR A 2
C8A C 0.277(2) 0.691(6) 0.100(3) 0.102(16) Uani 0.314(10) 1 d PD A 2
H8A H 0.3041 0.6111 0.1453 0.123 Uiso 0.314(10) 1 calc PR A 2
C9A C 0.1844(19) 0.723(4) 0.0853(14) 0.078(8) Uani 0.314(10) 1 d PD A 2
H9A H 0.1516 0.6694 0.1218 0.094 Uiso 0.314(10) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O5 S1 O6 120.2(2) . .
O5 S1 N1 107.7(2) . .
O6 S1 N1 105.4(2) . .
O5 S1 C7 108.0(2) . .
O6 S1 C7 108.3(2) . .
N1 S1 C7 106.5(2) . .
C1 O1 H2 48.0 . .
C1 O2 H2 109.5 . .
C10 O4 H4 109.5 . .
C11 N1 S1 121.4(3) . .
C11 N1 H1 107(3) . .
S1 N1 H1 118(3) . .
O2 C1 O1 125.2(4) . .
O2 C1 C2A 113.5(8) . .
O1 C1 C2A 108.8(7) . .
O2 C1 C2 116.6(5) . .
O1 C1 C2 117.5(5) . .
C2A C1 C2 46.9(7) . .
C3 C2 C1 123.2(6) . .
C3 C2 H7 118.4 . .
C1 C2 H7 118.4 . .
C2 C3 C4 127.9(7) . .
C2 C3 H3 116.1 . .
C4 C3 H3 116.1 . .
C9 C4 C5 118.2(8) . .
C9 C4 C3 118.9(8) . .
C5 C4 C3 122.9(7) . .
C6 C5 C4 121.4(8) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C7 C6 C5 116.6(9) . .
C7 C6 H6 121.7 . .
C5 C6 H6 121.7 . .
C8 C7 C6 124.2(7) . .
C8 C7 S1 119.1(5) . .
C6 C7 S1 116.7(6) . .
C6A C7 S1 125.4(9) . .
C8A C7 S1 122.7(12) . .
C7 C8 C9 118.8(9) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C4 C9 C8 120.3(9) . .
C4 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
O4 C10 O3 125.5(4) . .
O4 C10 C11 118.0(4) . .
O3 C10 C11 116.4(4) . .
N1 C11 C12 112.0(4) . .
N1 C11 C10 114.0(4) . .
C12 C11 C10 106.1(4) . .
N1 C11 H11 108.2 . .
C12 C11 H11 108.2 . .
C10 C11 H11 108.2 . .
C11 C12 C13 114.8(4) . .
C11 C12 H12A 108.6 . .
C13 C12 H12A 108.6 . .
C11 C12 H12B 108.6 . .
C13 C12 H12B 108.6 . .
H12A C12 H12B 107.5 . .
C14 C13 C18 118.5(5) . .
C14 C13 C12 120.9(5) . .
C18 C13 C12 120.6(5) . .
C13 C14 C15 121.6(5) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C16 C15 C14 119.6(5) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C15 120.1(5) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 119.7(5) . .
C13 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C1 C2A C3A 117.6(15) . .
C1 C2A H2A 109.3 . .
C3A C2A H2A 109.3 . .
C3A C2A H2A 109.3 3_575 .
C2A C3A C4A 120.2(15) . .
C4A C3A C2A 115.7(15) . 3_575
C2A C3A H3A 109.7 . .
C4A C3A H3A 109.7 . .
C2A C3A H3A 109.7 3_575 .
C9A C4A C5A 119.8(17) . .
C9A C4A C3A 115.8(17) . .
C5A C4A C3A 124.3(15) . .
C4A C5A C6A 120.9(17) . .
C4A C5A H5A 119.5 . .
C6A C5A H5A 119.5 . .
C5A C6A C7 126.4(18) . .
C5A C6A H6A 116.8 . .
C7 C6A H6A 116.8 . .
C9A C8A C7 126(2) . .
C9A C8A H8A 116.9 . .
C7 C8A H8A 116.9 . .
C4A C9A C8A 119(2) . .
C4A C9A H9A 120.5 . .
C8A C9A H9A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.406(3) .
S1 O6 1.421(3) .
S1 N1 1.621(4) .
S1 C7 1.755(5) .
O1 C1 1.260(5) .
O2 C1 1.236(6) .
O2 H2 0.8400 .
O3 C10 1.262(5) .
O4 C10 1.255(6) .
O4 H4 0.8400 .
N1 C11 1.432(6) .
N1 H1 0.838(19) .
C1 C2A 1.490(17) .
C1 C2 1.499(8) .
C2 C3 1.288(9) .
C2 H7 0.9500 .
C3 C4 1.468(10) .
C3 H3 0.9500 .
C4 C9 1.374(9) .
C4 C5 1.393(12) .
C5 C6 1.391(11) .
C5 H5 0.9500 .
C6 C7 1.363(13) .
C6 H6 0.9500 .
C7 C8 1.328(14) .
C7 C6A 1.43(2) .
C7 C8A 1.55(3) .
C8 C9 1.393(11) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.516(6) .
C11 C12 1.516(7) .
C11 H11 1.0000 .
C12 C13 1.524(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.363(7) .
C13 C18 1.375(7) .
C14 C15 1.366(8) .
C14 H14 0.9500 .
C15 C16 1.363(9) .
C15 H15 0.9500 .
C16 C17 1.349(8) .
C16 H16 0.9500 .
C17 C18 1.391(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C2A C3A 1.53(2) .
C2A C3A 1.61(3) 3_575
C2A H2A 1.0000 .
C3A C4A 1.57(3) .
C3A C2A 1.61(3) 3_575
C3A H3A 1.0000 .
C4A C9A 1.369(15) .
C4A C5A 1.388(17) .
C5A C6A 1.397(16) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C8A C9A 1.398(18) .
C8A H8A 0.9500 .
C9A H9A 0.9500 .
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
O2 H2 O3 0.841(16) 1.777(15) 2.604(3) 167.1(16) 3_575
O4 H4 O1 0.817(17) 1.924(18) 2.701(3) 158(3) 3_575
N1 H1 O6 0.831(17) 2.19(2) 2.946(4) 152(3) 3_675
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_4
O5 S1 N1 C11 -48.7(4) . .
O6 S1 N1 C11 -178.2(3) . .
C7 S1 N1 C11 66.9(4) . .
H2 O1 C1 O2 -8.9 . .
H2 O1 C1 C2 -179.4 . .
O2 C1 C2 C3 175.1(6) . .
O1 C1 C2 C3 -13.6(10) . .
C2A C1 C2 C3 77.0(11) . .
C1 C2 C3 C4 -174.1(7) . .
C2 C3 C4 C9 -177.7(8) . .
C2 C3 C4 C5 2.0(12) . .
C9 C4 C5 C6 -2.0(13) . .
C3 C4 C5 C6 178.2(8) . .
C4 C5 C6 C7 -4.5(13) . .
C5 C6 C7 C8 7.7(16) . .
C5 C6 C7 S1 -174.0(6) . .
O5 S1 C7 C8 12.1(11) . .
O6 S1 C7 C8 143.8(10) . .
N1 S1 C7 C8 -103.3(10) . .
O5 S1 C7 C6 -166.2(6) . .
O6 S1 C7 C6 -34.5(7) . .
N1 S1 C7 C6 78.4(6) . .
O5 S1 C7 C6A 167.9(13) . .
O6 S1 C7 C6A -60.4(13) . .
N1 S1 C7 C6A 52.5(13) . .
O5 S1 C7 C8A 18(2) . .
O6 S1 C7 C8A 149(2) . .
N1 S1 C7 C8A -98(2) . .
C6 C7 C8 C9 -4(2) . .
C6A C7 C8 C9 19(2) . .
C8A C7 C8 C9 49(23) . .
S1 C7 C8 C9 177.7(11) . .
C5 C4 C9 C8 5.8(16) . .
C3 C4 C9 C8 -174.4(12) . .
C7 C8 C9 C4 -3(2) . .
S1 N1 C11 C12 165.7(3) . .
S1 N1 C11 C10 -73.8(5) . .
O4 C10 C11 N1 -47.0(7) . .
O3 C10 C11 N1 135.6(5) . .
O4 C10 C11 C12 76.7(6) . .
O3 C10 C11 C12 -100.7(6) . .
N1 C11 C12 C13 -68.4(5) . .
C10 C11 C12 C13 166.7(4) . .
C11 C12 C13 C14 107.4(6) . .
C11 C12 C13 C18 -75.6(6) . .
C18 C13 C14 C15 0.5(8) . .
C12 C13 C14 C15 177.5(5) . .
C13 C14 C15 C16 0.2(9) . .
C14 C15 C16 C17 -0.9(10) . .
C15 C16 C17 C18 1.0(10) . .
C14 C13 C18 C17 -0.4(8) . .
C12 C13 C18 C17 -177.4(5) . .
C16 C17 C18 C13 -0.4(9) . .
O2 C1 C2A C3A -176.0(13) . .
O1 C1 C2A C3A 39.7(17) . .
C2 C1 C2A C3A -70.8(15) . .
O2 C1 C2A C3A 76.8(14) . 3_575
O1 C1 C2A C3A -67.5(15) . 3_575
C2 C1 C2A C3A -178.0(19) . 3_575
C1 C2A C3A C4A 115.5(17) . .
C3A C2A C3A C4A -120(2) 3_575 .
C1 C2A C3A C2A -124.2(15) . 3_575
C3A C2A C3A C2A 0.000(1) 3_575 3_575
C2A C3A C4A C9A -171(2) . .
C2A C3A C4A C9A 82(2) 3_575 .
C2A C3A C4A C5A 14(3) . .
C2A C3A C4A C5A -93(3) 3_575 .
C9A C4A C5A C6A -7(4) . .
C3A C4A C5A C6A 168(2) . .
C4A C5A C6A C7 15(4) . .
C8 C7 C6A C5A -9(3) . .
C6 C7 C6A C5A 118(5) . .
C8A C7 C6A C5A -12(3) . .
S1 C7 C6A C5A -166.3(18) . .
C8 C7 C8A C9A -147(28) . .
C6 C7 C8A C9A -17(6) . .
C6A C7 C8A C9A 4(5) . .
S1 C7 C8A C9A 159(3) . .
C5A C4A C9A C8A -1(5) . .
C3A C4A C9A C8A -176(3) . .
