#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222734.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_2222734
loop_
_publ_author_name
Mariya-al-Rashida
'Tahir, M. Nawaz'
'Nagra, Saeed Ahmad'
'Imran, Muhammed'
'Iqbal, Javed'
_publ_section_title
;4-[(Z)-(2-Ethoxy-4-oxochroman-3-ylidene)methylamino]benzenesulfonamide
 monohydrate
;
_journal_coeditor_code           HK2734
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1818
_journal_page_last               o1819
_journal_paper_doi               10.1107/S1600536809026154
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H18 N2 O5 S, H2 O'
_chemical_formula_moiety         'C18 H18 N2 O5 S, H2 O'
_chemical_formula_sum            'C18 H20 N2 O6 S'
_chemical_formula_weight         392.42
_chemical_name_systematic
;
4-[(Z)-(2-Ethoxy-4-oxochroman-3-ylidene)methylamino]benzenesulfonamide
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.480(5)
_cell_angle_beta                 97.049(4)
_cell_angle_gamma                96.731(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2727(6)
_cell_length_b                   10.0166(8)
_cell_length_c                   11.5830(9)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.44
_cell_volume                     919.77(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_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_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.215
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.0597
_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)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2022
_reflns_number_total             4729
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2734.cif
_cod_data_source_block           I
_cod_database_code               2222734
_cod_database_fobs_code          2222734
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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 0.65357(9) 0.03978(8) -0.32059(7) 0.0444(3) Uani . . 1.000
O O1 0.7917(2) 0.0360(2) -0.23543(17) 0.0608(8) Uani . . 1.000
O O2 0.5862(2) -0.08348(18) -0.41008(16) 0.0501(7) Uani . . 1.000
O O3 -0.2219(2) 0.19797(19) 0.24854(17) 0.0513(7) Uani . . 1.000
O O4 -0.1312(2) 0.3631(2) -0.03129(17) 0.0580(8) Uani . . 1.000
O O5 0.0431(2) 0.3149(2) 0.31661(16) 0.0510(7) Uani . . 1.000
O O6 0.1102(3) 0.5917(2) 0.2582(2) 0.0705(9) Uani . . 1.000
N N1 0.1144(3) 0.2091(2) -0.0546(2) 0.0478(9) Uani . . 1.000
N N2 0.7070(3) 0.1526(3) -0.3923(3) 0.0559(10) Uani . . 1.000
C C1 -0.3062(3) 0.3009(3) 0.2233(3) 0.0412(10) Uani . . 1.000
C C2 -0.4381(3) 0.3273(3) 0.2838(3) 0.0558(11) Uani . . 1.000
C C3 -0.5269(4) 0.4275(3) 0.2598(3) 0.0628(11) Uani . . 1.000
C C4 -0.4871(4) 0.5029(3) 0.1782(3) 0.0588(12) Uani . . 1.000
C C5 -0.3605(3) 0.4734(3) 0.1166(3) 0.0491(11) Uani . . 1.000
C C6 -0.2684(3) 0.3703(3) 0.1377(2) 0.0376(9) Uani . . 1.000
C C7 -0.1412(3) 0.3271(3) 0.0643(2) 0.0403(9) Uani . . 1.000
C C8 -0.0367(3) 0.2398(3) 0.1090(2) 0.0405(9) Uani . . 1.000
C C9 -0.0540(3) 0.2094(3) 0.2276(3) 0.0470(11) Uani . . 1.000
C C10 0.0843(3) 0.1890(3) 0.0508(3) 0.0469(11) Uani . . 1.000
C C11 0.2442(3) 0.1665(3) -0.1153(3) 0.0424(10) Uani . . 1.000
C C12 0.2237(3) 0.1498(3) -0.2378(3) 0.0479(11) Uani . . 1.000
C C13 0.3481(3) 0.1123(3) -0.3005(2) 0.0463(10) Uani . . 1.000
C C14 0.4946(3) 0.0904(3) -0.2408(2) 0.0392(9) Uani . . 1.000
C C15 0.5153(3) 0.1090(3) -0.1186(3) 0.0455(10) Uani . . 1.000
C C16 0.3895(3) 0.1473(3) -0.0555(2) 0.0471(10) Uani . . 1.000
C C17 0.0555(4) 0.2828(4) 0.4337(3) 0.0756(16) Uani . . 1.000
C C18 0.1854(4) 0.3812(4) 0.5152(3) 0.0916(16) Uani . . 1.000
H H1 0.04755 0.25264 -0.08969 0.0574 Uiso . . 1.000
H H2 -0.46546 0.27765 0.33962 0.0668 Uiso . . 1.000
H H3 -0.61609 0.44513 0.29940 0.0754 Uiso . . 1.000
H H4 -0.54606 0.57326 0.16535 0.0707 Uiso . . 1.000
H H5 -0.33511 0.52237 0.05987 0.0590 Uiso . . 1.000
H H9 -0.013(3) 0.120(3) 0.243(2) 0.0563 Uiso . . 1.000
H H10 0.15063 0.13653 0.08753 0.0562 Uiso . . 1.000
H H12 0.12514 0.16395 -0.27815 0.0573 Uiso . . 1.000
H H13 0.33404 0.10157 -0.38301 0.0557 Uiso . . 1.000
H H15 0.61413 0.09592 -0.07795 0.0545 Uiso . . 1.000
H H16 0.40398 0.15997 0.02722 0.0565 Uiso . . 1.000
H H17A 0.08048 0.18955 0.42767 0.0909 Uiso . . 1.000
H H17B -0.04851 0.28840 0.46382 0.0909 Uiso . . 1.000
H H18A 0.16603 0.47367 0.51433 0.1377 Uiso . . 1.000
H H18B 0.28992 0.36745 0.49030 0.1377 Uiso . . 1.000
H H18C 0.18604 0.36752 0.59477 0.1377 Uiso . . 1.000
H H21 0.757(3) 0.234(3) -0.342(3) 0.0671 Uiso . . 1.000
H H22 0.634(4) 0.155(3) -0.450(3) 0.0671 Uiso . . 1.000
H H61 0.086(4) 0.508(4) 0.274(3) 0.0846 Uiso . . 1.000
H H62 0.110(4) 0.586(3) 0.178(3) 0.0846 Uiso . . 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . . 118.76(12) no
O1 S1 N2 . . . 107.72(14) no
O1 S1 C14 . . . 107.54(11) no
O2 S1 N2 . . . 105.54(15) no
O2 S1 C14 . . . 107.37(12) no
N2 S1 C14 . . . 109.74(15) no
C1 O3 C9 . . . 115.5(2) no
C9 O5 C17 . . . 112.4(2) no
H61 O6 H62 . . . 112(3) no
C10 N1 C11 . . . 127.0(2) no
C10 N1 H1 . . . 116.00 no
C11 N1 H1 . . . 117.00 no
S1 N2 H22 . . . 113(2) no
H21 N2 H22 . . . 119(3) no
S1 N2 H21 . . . 112(2) no
O3 C1 C2 . . . 117.0(3) no
O3 C1 C6 . . . 122.0(2) no
C2 C1 C6 . . . 121.0(3) no
C1 C2 C3 . . . 118.8(3) no
C2 C3 C4 . . . 121.4(3) no
C3 C4 C5 . . . 119.4(3) no
C4 C5 C6 . . . 120.7(3) no
C1 C6 C7 . . . 119.4(3) no
C1 C6 C5 . . . 118.7(2) no
C5 C6 C7 . . . 121.8(2) no
O4 C7 C6 . . . 120.9(2) no
O4 C7 C8 . . . 123.5(2) no
C6 C7 C8 . . . 115.5(2) no
C7 C8 C10 . . . 122.8(2) no
C7 C8 C9 . . . 118.8(2) no
C9 C8 C10 . . . 118.3(3) no
O3 C9 O5 . . . 109.9(2) no
O5 C9 C8 . . . 108.6(2) no
O3 C9 C8 . . . 112.1(2) no
N1 C10 C8 . . . 124.6(3) no
C12 C11 C16 . . . 120.1(2) no
N1 C11 C16 . . . 121.8(3) no
N1 C11 C12 . . . 118.1(2) no
C11 C12 C13 . . . 120.3(2) no
C12 C13 C14 . . . 120.0(2) no
S1 C14 C13 . . . 120.33(17) no
S1 C14 C15 . . . 120.1(2) no
C13 C14 C15 . . . 119.5(2) no
C14 C15 C16 . . . 120.3(2) no
C11 C16 C15 . . . 119.8(2) no
O5 C17 C18 . . . 109.0(3) no
C1 C2 H2 . . . 121.00 no
C3 C2 H2 . . . 121.00 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
O3 C9 H9 . . . 105.4(14) no
O5 C9 H9 . . . 104.0(14) no
C8 C9 H9 . . . 116.5(13) no
C8 C10 H10 . . . 118.00 no
N1 C10 H10 . . . 118.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C14 C13 H13 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C15 C16 H16 . . . 120.00 no
C11 C16 H16 . . . 120.00 no
O5 C17 H17A . . . 110.00 no
C18 C17 H17A . . . 110.00 no
C18 C17 H17B . . . 110.00 no
O5 C17 H17B . . . 110.00 no
H17A C17 H17B . . . 108.00 no
C17 C18 H18B . . . 109.00 no
C17 C18 H18C . . . 110.00 no
C17 C18 H18A . . . 109.00 no
H18A C18 H18C . . . 109.00 no
H18B C18 H18C . . . 109.00 no
H18A C18 H18B . . . 109.00 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 . . 1.425(2) no
S1 O2 . . 1.433(2) no
S1 N2 . . 1.594(3) no
S1 C14 . . 1.759(3) no
O3 C1 . . 1.372(3) no
O3 C9 . . 1.435(3) no
O4 C7 . . 1.245(3) no
O5 C9 . . 1.397(4) no
O5 C17 . . 1.454(4) no
O6 H62 . . 0.92(3) no
O6 H61 . . 0.90(4) no
N1 C11 . . 1.412(4) no
N1 C10 . . 1.327(4) no
N1 H1 . . 0.8600 no
N2 H21 . . 0.91(3) no
N2 H22 . . 0.85(3) no
C1 C6 . . 1.374(4) no
C1 C2 . . 1.388(4) no
C2 C3 . . 1.367(4) no
C3 C4 . . 1.378(5) no
C4 C5 . . 1.363(4) no
C5 C6 . . 1.398(4) no
C6 C7 . . 1.478(3) no
C7 C8 . . 1.429(4) no
C8 C10 . . 1.361(4) no
C8 C9 . . 1.490(4) no
C11 C16 . . 1.367(4) no
C11 C12 . . 1.379(5) no
C12 C13 . . 1.373(4) no
C13 C14 . . 1.385(4) no
C14 C15 . . 1.374(4) no
C15 C16 . . 1.387(4) no
C17 C18 . . 1.455(5) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C9 H9 . . 1.04(3) no
C10 H10 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C15 H15 . . 0.9300 no
C16 H16 . . 0.9300 no
C17 H17B . . 0.9700 no
C17 H17A . . 0.9700 no
C18 H18C . . 0.9600 no
C18 H18A . . 0.9600 no
C18 H18B . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 N1 3.239(3) . 1_655 no
O2 C13 3.418(3) . 2_654 no
O2 N2 3.027(3) . 2_654 no
O2 C2 3.300(4) . 2_555 no
O3 C13 3.364(4) . 2_555 no
O4 O4 3.181(3) . 2_565 no
O4 O6 2.784(3) . 2_565 no
O4 N1 2.696(3) . . no
O5 C6 3.281(3) . . no
O5 O6 2.999(3) . . no
O6 C7 3.374(3) . . no
O6 O5 2.999(3) . . no
O6 N2 2.838(4) . 2_665 no
O6 O4 2.784(3) . 2_565 no
O1 H15 2.5000 . . no
O1 H9 2.54(3) . 2_655 no
O1 H1 2.9200 . 1_655 no
O1 H10 2.7200 . 2_655 no
O2 H22 2.22(3) . 2_654 no
O2 H13 2.5400 . 2_654 no
O2 H2 2.4200 . 2_555 no
O3 H17B 2.6300 . . no
O4 H5 2.6200 . . no
O4 H62 1.90(3) . 2_565 no
O4 H1 2.0400 . . no
O5 H61 2.10(4) . . no
O6 H3 2.8900 . 1_655 no
O6 H21 1.94(3) . 2_665 no
N1 O1 3.239(3) . 1_455 no
N1 O4 2.696(3) . . no
N2 O6 2.838(4) . 2_665 no
N2 O2 3.027(3) . 2_654 no
C2 C18 3.571(5) . 2_566 no
C2 O2 3.300(4) . 2_555 no
C4 C5 3.560(5) . 2_465 no
C5 C5 3.505(4) . 2_465 no
C5 C4 3.560(5) . 2_465 no
C6 C16 3.579(4) . 1_455 no
C6 O5 3.281(3) . . no
C7 O6 3.374(3) . . no
C7 C15 3.522(4) . 1_455 no
C13 O3 3.364(4) . 2_555 no
C13 O2 3.418(3) . 2_654 no
C15 C7 3.522(4) . 1_655 no
C16 C6 3.579(4) . 1_655 no
C18 C2 3.571(5) . 2_566 no
C1 H16 3.0600 . 1_455 no
C4 H5 2.9100 . 2_465 no
C5 H5 3.0500 . 2_465 no
C7 H15 2.9300 . 1_455 no
C7 H1 2.5600 . . no
C7 H61 2.98(4) . . no
C7 H62 3.06(3) . . no
C8 H61 2.93(4) . . no
C9 H61 2.99(4) . . no
C10 H16 2.7300 . . no
C11 H5 3.0300 . 2_565 no
C12 H9 3.02(3) . 2_555 no
C16 H10 2.7400 . . no
H1 O4 2.0400 . . no
H1 O1 2.9200 . 1_455 no
H1 C7 2.5600 . . no
H1 H12 2.3700 . . no
H1 H62 2.5000 . 2_565 no
H2 O2 2.4200 . 2_555 no
H3 O6 2.8900 . 1_455 no
H4 H5 2.6000 . 2_465 no
H5 C5 3.0500 . 2_465 no
H5 C4 2.9100 . 2_465 no
H5 O4 2.6200 . . no
H5 C11 3.0300 . 2_565 no
H5 H4 2.6000 . 2_465 no
H9 H10 2.4000 . . no
H9 C12 3.02(3) . 2_555 no
H9 H17A 2.1200 . . no
H9 O1 2.54(3) . 2_655 no
H10 C16 2.7400 . . no
H10 H16 2.2900 . . no
H10 O1 2.7200 . 2_655 no
H10 H9 2.4000 . . no
H12 H1 2.3700 . . no
H13 O2 2.5400 . 2_654 no
H15 O1 2.5000 . . no
H15 C7 2.9300 . 1_655 no
H16 C1 3.0600 . 1_655 no
H16 C10 2.7300 . . no
H16 H10 2.2900 . . no
H17A H9 2.1200 . . no
H17B O3 2.6300 . . no
H21 H62 2.37(5) . 2_665 no
H21 O6 1.94(3) . 2_665 no
H22 O2 2.22(3) . 2_654 no
H61 O5 2.10(4) . . no
H61 C7 2.98(4) . . no
H61 C8 2.93(4) . . no
H61 C9 2.99(4) . . no
H62 C7 3.06(3) . . no
H62 O4 1.90(3) . 2_565 no
H62 H1 2.5000 . 2_565 no
H62 H21 2.37(5) . 2_665 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 H1 O4 . 0.86 2.04 2.696(3) 132 yes
N2 H21 O6 2_665 0.91(3) 1.94(3) 2.838(4) 169(3) yes
N2 H22 O2 2_654 0.85(3) 2.22(3) 3.027(3) 159(3) yes
O6 H61 O5 . 0.90(4) 2.10(4) 2.999(3) 176.7(16) yes
O6 H62 O4 2_565 0.92(3) 1.90(3) 2.784(3) 161(3) yes
C2 H2 O2 2_555 0.93 2.42 3.300(4) 157 yes
C9 H9 O1 2_655 1.04(3) 2.54(3) 3.472(3) 149(2) yes
C13 H13 O2 2_654 0.93 2.54 3.418(3) 158 yes
C15 H15 O1 . 0.93 2.50 2.884(3) 105 yes
C16 H16 Cg1 1_655 0.93 2.95 3.565(3) 125 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 C14 C13 . . . . 175.5(2) no
O1 S1 C14 C15 . . . . -4.3(3) no
O2 S1 C14 C13 . . . . -55.6(3) no
O2 S1 C14 C15 . . . . 124.6(2) no
N2 S1 C14 C13 . . . . 58.6(3) no
N2 S1 C14 C15 . . . . -121.2(3) no
C9 O3 C1 C2 . . . . -154.9(3) no
C9 O3 C1 C6 . . . . 28.5(4) no
C1 O3 C9 O5 . . . . 73.9(3) no
C1 O3 C9 C8 . . . . -47.0(3) no
C17 O5 C9 O3 . . . . 66.6(3) no
C17 O5 C9 C8 . . . . -170.5(2) no
C9 O5 C17 C18 . . . . 167.6(3) no
C11 N1 C10 C8 . . . . 175.7(3) no
C10 N1 C11 C12 . . . . 156.4(3) no
C10 N1 C11 C16 . . . . -26.2(4) no
O3 C1 C2 C3 . . . . -179.0(3) no
C6 C1 C2 C3 . . . . -2.3(5) no
O3 C1 C6 C5 . . . . 179.6(3) no
O3 C1 C6 C7 . . . . 4.4(4) no
C2 C1 C6 C5 . . . . 3.1(4) no
C2 C1 C6 C7 . . . . -172.2(3) no
C1 C2 C3 C4 . . . . -0.6(5) no
C2 C3 C4 C5 . . . . 2.6(5) no
C3 C4 C5 C6 . . . . -1.7(5) no
C4 C5 C6 C1 . . . . -1.1(4) no
C4 C5 C6 C7 . . . . 174.1(3) no
C1 C6 C7 O4 . . . . 162.4(3) no
C1 C6 C7 C8 . . . . -15.9(4) no
C5 C6 C7 O4 . . . . -12.7(4) no
C5 C6 C7 C8 . . . . 169.0(3) no
O4 C7 C8 C9 . . . . 176.8(3) no
O4 C7 C8 C10 . . . . 0.5(4) no
C6 C7 C8 C9 . . . . -4.9(4) no
C6 C7 C8 C10 . . . . 178.7(3) no
C7 C8 C9 O3 . . . . 35.4(4) no
C7 C8 C9 O5 . . . . -86.2(3) no
C10 C8 C9 O3 . . . . -148.0(3) no
C10 C8 C9 O5 . . . . 90.4(3) no
C7 C8 C10 N1 . . . . -3.0(5) no
C9 C8 C10 N1 . . . . -179.4(3) no
N1 C11 C12 C13 . . . . 178.2(3) no
C16 C11 C12 C13 . . . . 0.8(5) no
N1 C11 C16 C15 . . . . -178.3(3) no
C12 C11 C16 C15 . . . . -1.0(5) no
C11 C12 C13 C14 . . . . 0.3(5) no
C12 C13 C14 S1 . . . . 179.0(2) no
C12 C13 C14 C15 . . . . -1.2(5) no
S1 C14 C15 C16 . . . . -179.2(2) no
C13 C14 C15 C16 . . . . 1.0(5) no
C14 C15 C16 C11 . . . . 0.1(5) no
