#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226492
loop_
_publ_author_name
Aziz-ur-Rehman
'Sajjad, Muhammad Arif'
'Akkurt, Mehmet'
'Sharif, Shahzad'
'Abbasi, Muhammad Athar'
'Khan, Islam Ullah'
_publ_section_title
;
 N-(2-Methoxyphenyl)benzenesulfonamide
;
_journal_coeditor_code           HB5501
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1769
_journal_paper_doi               10.1107/S1600536810023871
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H13 N O3 S'
_chemical_formula_moiety         'C13 H13 N O3 S'
_chemical_formula_sum            'C13 H13 N O3 S'
_chemical_formula_weight         263.31
_chemical_name_systematic
;
N-(2-Methoxyphenyl)benzenesulfonamide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.9680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7705(2)
_cell_length_b                   28.1684(7)
_cell_length_c                   10.7256(3)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.45
_cell_volume                     2547.53(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24823
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0466
_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)+(0.0488P)²+0.3381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                4145
_reflns_number_total             6318
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5501.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226492
_cod_database_fobs_code          2226492
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
S S1 0.33115(5) 0.81887(2) 0.56961(5) 0.0412(2) Uani . . 1.000
O O1 0.29814(16) 0.77142(5) 0.59898(15) 0.0561(5) Uani . . 1.000
O O2 0.21225(14) 0.84480(5) 0.47617(14) 0.0518(5) Uani . . 1.000
O O3 0.68975(15) 0.82034(5) 0.38159(14) 0.0507(5) Uani . . 1.000
N N1 0.48440(18) 0.81979(6) 0.51516(16) 0.0430(5) Uani . . 1.000
C C1 0.3503(3) 0.83266(9) 0.8243(2) 0.0681(9) Uani . . 1.000
C C2 0.3878(4) 0.85873(11) 0.9379(3) 0.0865(11) Uani . . 1.000
C C3 0.4523(3) 0.90282(11) 0.9397(3) 0.0764(10) Uani . . 1.000
C C4 0.4848(3) 0.92123(8) 0.8326(3) 0.0663(9) Uani . . 1.000
C C5 0.4496(2) 0.89536(7) 0.7189(2) 0.0511(7) Uani . . 1.000
C C6 0.3823(2) 0.85108(7) 0.71581(19) 0.0424(6) Uani . . 1.000
C C7 0.6322(2) 0.79744(6) 0.57144(18) 0.0388(6) Uani . . 1.000
C C8 0.6717(3) 0.77602(7) 0.6914(2) 0.0536(7) Uani . . 1.000
C C9 0.8209(3) 0.75621(9) 0.7392(3) 0.0681(9) Uani . . 1.000
C C10 0.9276(3) 0.75748(9) 0.6684(3) 0.0728(9) Uani . . 1.000
C C11 0.8897(2) 0.77854(8) 0.5478(3) 0.0596(8) Uani . . 1.000
C C12 0.7411(2) 0.79839(6) 0.4983(2) 0.0417(6) Uani . . 1.000
C C13 0.7966(3) 0.82674(9) 0.3050(2) 0.0653(9) Uani . . 1.000
S S1' 0.31232(5) 0.92918(2) 0.25688(5) 0.0434(2) Uani . . 1.000
O O1' 0.41671(16) 0.89021(5) 0.30204(16) 0.0599(5) Uani . . 1.000
O O2' 0.37153(17) 0.97058(5) 0.21000(15) 0.0587(5) Uani . . 1.000
O O3' -0.07087(16) 0.95549(5) 0.29180(16) 0.0619(5) Uani . . 1.000
N N1' 0.24881(18) 0.94574(6) 0.37937(16) 0.0432(6) Uani . . 1.000
C C1' 0.1023(3) 0.86096(7) 0.1393(2) 0.0540(7) Uani . . 1.000
C C2' -0.0250(3) 0.84437(9) 0.0434(3) 0.0675(9) Uani . . 1.000
C C3' -0.1041(3) 0.87391(10) -0.0551(2) 0.0720(10) Uani . . 1.000
C C4' -0.0567(3) 0.92019(9) -0.0586(2) 0.0687(9) Uani . . 1.000
C C5' 0.0710(3) 0.93721(8) 0.0355(2) 0.0542(7) Uani . . 1.000
C C6' 0.1504(2) 0.90740(7) 0.13445(18) 0.0412(6) Uani . . 1.000
C C7' 0.1746(2) 0.99118(7) 0.37841(18) 0.0415(6) Uani . . 1.000
C C8' 0.2668(3) 1.02998(7) 0.4245(2) 0.0570(8) Uani . . 1.000
C C9' 0.1992(3) 1.07399(8) 0.4279(3) 0.0711(10) Uani . . 1.000
C C10' 0.0390(3) 1.07863(9) 0.3853(3) 0.0694(10) Uani . . 1.000
C C11' -0.0561(3) 1.04027(8) 0.3392(2) 0.0593(8) Uani . . 1.000
C C12' 0.0103(2) 0.99586(7) 0.33485(19) 0.0453(7) Uani . . 1.000
C C13' -0.2368(3) 0.95970(11) 0.2309(3) 0.0931(13) Uani . . 1.000
H H1 0.30370 0.80290 0.82150 0.0820 Uiso calc R 1.000
H H1N 0.476(2) 0.8381(6) 0.4514(17) 0.0520 Uiso . . 1.000
H H2 0.36910 0.84620 1.01260 0.1040 Uiso calc R 1.000
H H3 0.47460 0.92060 1.01560 0.0910 Uiso calc R 1.000
H H4 0.53060 0.95110 0.83600 0.0800 Uiso calc R 1.000
H H5 0.47120 0.90770 0.64510 0.0610 Uiso calc R 1.000
H H8 0.59870 0.77490 0.74000 0.0640 Uiso calc R 1.000
H H9 0.84830 0.74190 0.82050 0.0820 Uiso calc R 1.000
H H10 1.02730 0.74400 0.70170 0.0870 Uiso calc R 1.000
H H11 0.96360 0.77940 0.50010 0.0710 Uiso calc R 1.000
H H13A 0.88270 0.84670 0.35050 0.0980 Uiso calc R 1.000
H H13B 0.74210 0.84140 0.22420 0.0980 Uiso calc R 1.000
H H13C 0.83730 0.79650 0.28840 0.0980 Uiso calc R 1.000
H H1' 0.15550 0.84110 0.20650 0.0650 Uiso calc R 1.000
H H1N' 0.210(2) 0.9225(6) 0.4068(19) 0.0520 Uiso . . 1.000
H H2' -0.05770 0.81300 0.04530 0.0810 Uiso calc R 1.000
H H3' -0.19020 0.86250 -0.11970 0.0860 Uiso calc R 1.000
H H4' -0.11130 0.94010 -0.12520 0.0820 Uiso calc R 1.000
H H5' 0.10370 0.96850 0.03280 0.0650 Uiso calc R 1.000
H H8' 0.37640 1.02660 0.45380 0.0680 Uiso calc R 1.000
H H9' 0.26260 1.10020 0.45910 0.0850 Uiso calc R 1.000
H H10' -0.00680 1.10830 0.38740 0.0830 Uiso calc R 1.000
H H11' -0.16560 1.04410 0.31080 0.0710 Uiso calc R 1.000
H H13D -0.28950 0.97050 0.29310 0.1400 Uiso calc R 1.000
H H13E -0.27860 0.92930 0.19770 0.1400 Uiso calc R 1.000
H H13F -0.25390 0.98210 0.16090 0.1400 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . . 118.77(9) no
O1 S1 N1 . . . 109.73(9) no
O1 S1 C6 . . . 107.75(9) no
O2 S1 N1 . . . 104.98(9) no
O2 S1 C6 . . . 108.59(9) no
N1 S1 C6 . . . 106.38(9) no
O1' S1' O2' . . . 119.21(9) no
O1' S1' N1' . . . 106.05(9) no
O1' S1' C6' . . . 107.24(9) no
O2' S1' N1' . . . 106.80(9) no
O2' S1' C6' . . . 108.68(9) no
N1' S1' C6' . . . 108.48(9) no
C12 O3 C13 . . . 119.21(16) no
C12' O3' C13' . . . 117.44(18) no
S1 N1 C7 . . . 126.62(14) no
C7 N1 H1N . . . 118.8(12) no
S1 N1 H1N . . . 114.2(12) no
S1' N1' C7' . . . 120.30(13) no
C7' N1' H1N' . . . 118.5(13) no
S1' N1' H1N' . . . 109.0(13) no
C2 C1 C6 . . . 119.5(2) no
C1 C2 C3 . . . 119.6(3) no
C2 C3 C4 . . . 121.2(3) no
C3 C4 C5 . . . 119.8(2) no
C4 C5 C6 . . . 119.3(2) no
C1 C6 C5 . . . 120.58(19) no
S1 C6 C1 . . . 119.96(16) no
S1 C6 C5 . . . 119.42(15) no
C8 C7 C12 . . . 119.97(19) no
N1 C7 C8 . . . 123.93(19) no
N1 C7 C12 . . . 116.10(16) no
C7 C8 C9 . . . 119.5(2) no
C8 C9 C10 . . . 120.6(3) no
C9 C10 C11 . . . 120.7(3) no
C10 C11 C12 . . . 119.5(2) no
C7 C12 C11 . . . 119.7(2) no
O3 C12 C7 . . . 115.04(16) no
O3 C12 C11 . . . 125.23(19) no
C6 C1 H1 . . . 120.00 no
C2 C1 H1 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C1 C2 H2 . . . 120.00 no
C4 C3 H3 . . . 119.00 no
C2 C3 H3 . . . 119.00 no
C5 C4 H4 . . . 120.00 no
C3 C4 H4 . . . 120.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C7 C8 H8 . . . 120.00 no
C9 C8 H8 . . . 120.00 no
C10 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 120.00 no
C10 C11 H11 . . . 120.00 no
C12 C11 H11 . . . 120.00 no
O3 C13 H13A . . . 109.00 no
H13A C13 H13C . . . 109.00 no
H13B C13 H13C . . . 109.00 no
H13A C13 H13B . . . 109.00 no
O3 C13 H13B . . . 109.00 no
O3 C13 H13C . . . 110.00 no
C2' C1' C6' . . . 119.2(2) no
C1' C2' C3' . . . 120.3(2) no
C2' C3' C4' . . . 120.3(2) no
C3' C4' C5' . . . 120.3(2) no
C4' C5' C6' . . . 119.3(2) no
S1' C6' C5' . . . 119.63(16) no
C1' C6' C5' . . . 120.68(19) no
S1' C6' C1' . . . 119.68(15) no
C8' C7' C12' . . . 119.96(19) no
N1' C7' C8' . . . 119.22(18) no
N1' C7' C12' . . . 120.80(17) no
C7' C8' C9' . . . 120.8(2) no
C8' C9' C10' . . . 119.3(2) no
C9' C10' C11' . . . 121.0(2) no
C10' C11' C12' . . . 120.3(2) no
C7' C12' C11' . . . 118.65(19) no
O3' C12' C7' . . . 115.67(17) no
O3' C12' C11' . . . 125.68(18) no
C2' C1' H1' . . . 120.00 no
C6' C1' H1' . . . 120.00 no
C1' C2' H2' . . . 120.00 no
C3' C2' H2' . . . 120.00 no
C2' C3' H3' . . . 120.00 no
C4' C3' H3' . . . 120.00 no
C3' C4' H4' . . . 120.00 no
C5' C4' H4' . . . 120.00 no
C4' C5' H5' . . . 120.00 no
C6' C5' H5' . . . 120.00 no
C7' C8' H8' . . . 120.00 no
C9' C8' H8' . . . 120.00 no
C8' C9' H9' . . . 120.00 no
C10' C9' H9' . . . 120.00 no
C9' C10' H10' . . . 119.00 no
C11' C10' H10' . . . 120.00 no
C10' C11' H11' . . . 120.00 no
C12' C11' H11' . . . 120.00 no
O3' C13' H13D . . . 109.00 no
O3' C13' H13E . . . 109.00 no
O3' C13' H13F . . . 109.00 no
H13D C13' H13E . . . 109.00 no
H13D C13' H13F . . . 109.00 no
H13E C13' H13F . . . 110.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . . 1.4212(15) no
S1 O2 . . 1.4319(15) no
S1 N1 . . 1.6063(17) no
S1 C6 . . 1.760(2) no
S1' C6' . . 1.7582(19) no
S1' N1' . . 1.6299(17) no
S1' O1' . . 1.4260(15) no
S1' O2' . . 1.4235(15) no
O3 C12 . . 1.357(2) no
O3 C13 . . 1.417(3) no
O3' C12' . . 1.354(2) no
O3' C13' . . 1.427(3) no
N1 C7 . . 1.418(2) no
N1 H1N . . 0.843(17) no
N1' C7' . . 1.435(3) no
N1' H1N' . . 0.828(18) no
C1 C2 . . 1.383(4) no
C1 C6 . . 1.372(3) no
C2 C3 . . 1.363(4) no
C3 C4 . . 1.360(4) no
C4 C5 . . 1.381(4) no
C5 C6 . . 1.376(3) no
C7 C12 . . 1.393(3) no
C7 C8 . . 1.376(3) no
C8 C9 . . 1.385(4) no
C9 C10 . . 1.358(4) no
C10 C11 . . 1.378(4) no
C11 C12 . . 1.383(3) no
C1 H1 . . 0.9300 no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C8 H8 . . 0.9300 no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 H11 . . 0.9300 no
C13 H13A . . 0.9600 no
C13 H13C . . 0.9600 no
C13 H13B . . 0.9600 no
C1' C2' . . 1.375(4) no
C1' C6' . . 1.380(3) no
C2' C3' . . 1.374(4) no
C3' C4' . . 1.372(4) no
C4' C5' . . 1.372(3) no
C5' C6' . . 1.382(3) no
C7' C12' . . 1.394(3) no
C7' C8' . . 1.369(3) no
C8' C9' . . 1.379(3) no
C9' C10' . . 1.359(4) no
C10' C11' . . 1.371(4) no
C11' C12' . . 1.386(3) no
C1' H1' . . 0.9300 no
C2' H2' . . 0.9300 no
C3' H3' . . 0.9300 no
C4' H4' . . 0.9300 no
C5' H5' . . 0.9300 no
C8' H8' . . 0.9300 no
C9' H9' . . 0.9300 no
C10' H10' . . 0.9300 no
C11' H11' . . 0.9300 no
C13' H13D . . 0.9600 no
C13' H13E . . 0.9600 no
C13' H13F . . 0.9600 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1' H1N' O2 . 0.828(18) 2.310(17) 3.074(2) 153.6(17) yes
N1 H1N O1' . 0.843(17) 2.129(17) 2.961(2) 168.7(17) yes
N1 H1N O3 . 0.843(17) 2.258(18) 2.592(2) 103.8(14) yes
C4 H4 O2' 3_676 0.93 2.47 3.377(3) 167 yes
C4' H4' Cg4 3_575 0.93 2.85 3.601(2) 138 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 N1 C7 . . . . -49.05(18) no
O2 S1 N1 C7 . . . . -177.75(15) no
C6 S1 N1 C7 . . . . 67.25(18) no
O1 S1 C6 C1 . . . . -14.8(2) no
O1 S1 C6 C5 . . . . 167.32(15) no
O2 S1 C6 C1 . . . . 115.07(18) no
O2 S1 C6 C5 . . . . -62.83(17) no
N1 S1 C6 C1 . . . . -132.41(18) no
N1 S1 C6 C5 . . . . 49.70(18) no
N1' S1' C6' C5' . . . . 95.33(18) no
O1' S1' N1' C7' . . . . 163.92(14) no
O2' S1' N1' C7' . . . . 35.80(17) no
C6' S1' N1' C7' . . . . -81.17(16) no
O1' S1' C6' C1' . . . . 30.5(2) no
O1' S1' C6' C5' . . . . -150.54(17) no
O2' S1' C6' C1' . . . . 160.64(17) no
O2' S1' C6' C5' . . . . -20.4(2) no
N1' S1' C6' C1' . . . . -83.61(19) no
C13 O3 C12 C7 . . . . 174.60(17) no
C13 O3 C12 C11 . . . . -4.2(3) no
C13' O3' C12' C7' . . . . -172.1(2) no
C13' O3' C12' C11' . . . . 8.2(3) no
S1 N1 C7 C8 . . . . -8.1(3) no
S1 N1 C7 C12 . . . . 172.47(14) no
S1' N1' C7' C8' . . . . -88.1(2) no
S1' N1' C7' C12' . . . . 93.8(2) no
C2 C1 C6 C5 . . . . -0.7(4) no
C6 C1 C2 C3 . . . . 1.6(4) no
C2 C1 C6 S1 . . . . -178.6(2) no
C1 C2 C3 C4 . . . . -1.9(5) no
C2 C3 C4 C5 . . . . 1.2(4) no
C3 C4 C5 C6 . . . . -0.2(4) no
C4 C5 C6 S1 . . . . 177.86(17) no
C4 C5 C6 C1 . . . . 0.0(3) no
C12 C7 C8 C9 . . . . 1.0(3) no
N1 C7 C12 O3 . . . . -0.7(2) no
N1 C7 C8 C9 . . . . -178.4(2) no
C8 C7 C12 O3 . . . . 179.93(17) no
C8 C7 C12 C11 . . . . -1.2(3) no
N1 C7 C12 C11 . . . . 178.21(18) no
C7 C8 C9 C10 . . . . -0.5(4) no
C8 C9 C10 C11 . . . . 0.1(4) no
C9 C10 C11 C12 . . . . -0.3(4) no
C10 C11 C12 C7 . . . . 0.8(3) no
C10 C11 C12 O3 . . . . 179.6(2) no
C6' C1' C2' C3' . . . . -0.7(4) no
C2' C1' C6' S1' . . . . 179.66(19) no
C2' C1' C6' C5' . . . . 0.7(3) no
C1' C2' C3' C4' . . . . 0.0(4) no
C2' C3' C4' C5' . . . . 0.7(4) no
C3' C4' C5' C6' . . . . -0.6(4) no
C4' C5' C6' S1' . . . . -179.01(18) no
C4' C5' C6' C1' . . . . -0.1(3) no
N1' C7' C8' C9' . . . . -178.5(2) no
C12' C7' C8' C9' . . . . -0.3(3) no
N1' C7' C12' O3' . . . . -1.5(3) no
N1' C7' C12' C11' . . . . 178.22(18) no
C8' C7' C12' O3' . . . . -179.62(18) no
C8' C7' C12' C11' . . . . 0.1(3) no
C7' C8' C9' C10' . . . . 0.3(4) no
C8' C9' C10' C11' . . . . 0.1(4) no
C9' C10' C11' C12' . . . . -0.3(4) no
C10' C11' C12' O3' . . . . 179.9(2) no
C10' C11' C12' C7' . . . . 0.2(3) no
