#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201845.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_7201845
loop_
_publ_author_name
'Sudhakar, P.'
'Kumar, S. Vijay'
'Vishweshwar, Peddy'
'Babu, J. Moses'
'Vyas, K.'
_publ_section_title
;
 Solid state structural studies of saccharin salts with some
 heterocyclic bases
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              996
_journal_paper_doi               10.1039/b717090d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C10 H10 N3, C7 H4 N O3 S'
_chemical_formula_sum            'C17 H14 N4 O3 S'
_chemical_formula_weight         354.38
_chemical_melting_point          487
_chemical_name_common
;
2,2'-dipyridiniumamine saccharinate (1:1)
;
_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                105.658(3)
_cell_angle_beta                 91.773(2)
_cell_angle_gamma                110.444(2)
_cell_formula_units_Z            4
_cell_length_a                   9.635(2)
_cell_length_b                   13.385(4)
_cell_length_c                   14.149(3)
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1630.4(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9788
_diffrn_measured_fraction_theta_max 0.9499
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18611
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736.00
_exptl_crystal_preparation       Methanol
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       293.1(20)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5095
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
11927.4000 16505.4000 5060.7700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                5053
_reflns_number_total             7134
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b717090d.txt
_cod_data_source_block           salt_5
_cod_original_cell_volume        1630.3(7)
_cod_original_formula_sum        'C17 H14 N4 O3 S '
_cod_database_code               7201845
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
N3 N Uani 0.3314(2) 0.02698(13) 0.13219(12) 1.000 0.0618(6) . .
N4 N Uani 0.5339(2) -0.03000(10) 0.11371(12) 1.000 0.0602(6) . .
N5 N Uani 0.6101(2) 0.16230(10) 0.13407(11) 1.000 0.0563(6) . .
C15 C Uani 0.3842(2) -0.0536(2) 0.12523(13) 1.000 0.0547(7) . .
C16 C Uani 0.2961(3) -0.1592(2) 0.1299(2) 1.000 0.0683(9) . .
C17 C Uani 0.1495(3) -0.1799(2) 0.1415(2) 1.000 0.0793(10) . .
C18 C Uani 0.0937(3) -0.0966(2) 0.1480(2) 1.000 0.0784(12) . .
C19 C Uani 0.1875(3) 0.0045(2) 0.1433(2) 1.000 0.0695(8) . .
C20 C Uani 0.6432(2) 0.0707(2) 0.12273(13) 1.000 0.0551(7) . .
C21 C Uani 0.7926(3) 0.0816(2) 0.1196(2) 1.000 0.0718(10) . .
C22 C Uani 0.8991(3) 0.1835(2) 0.1302(2) 1.000 0.0823(10) . .
C23 C Uani 0.8612(3) 0.2764(2) 0.1433(2) 1.000 0.0753(10) . .
C24 C Uani 0.7159(2) 0.2633(2) 0.1444(2) 1.000 0.0656(7) . .
N6 N Uani 0.2839(2) -0.00135(12) 0.40164(11) 1.000 0.0498(5) . .
N7 N Uani 0.5321(2) 0.05703(13) 0.37305(11) 1.000 0.0515(5) . .
N8 N Uani 0.4436(2) -0.13035(13) 0.37179(11) 1.000 0.0506(5) . .
C25 C Uani 0.4013(2) 0.07780(10) 0.38628(12) 1.000 0.0455(6) . .
C26 C Uani 0.3987(2) 0.1802(2) 0.38200(10) 1.000 0.0593(7) . .
C27 C Uani 0.2697(3) 0.1999(2) 0.3960(2) 1.000 0.0676(10) . .
C28 C Uani 0.1472(2) 0.1185(2) 0.4132(2) 1.000 0.0650(7) . .
C29 C Uani 0.1583(2) 0.0200(2) 0.41400(10) 1.000 0.0575(7) . .
C30 C Uani 0.5529(2) -0.0403(2) 0.36253(11) 1.000 0.0455(6) . .
C31 C Uani 0.6907(2) -0.0484(2) 0.34035(13) 1.000 0.0575(7) . .
C32 C Uani 0.7075(2) -0.1478(2) 0.32870(10) 1.000 0.0652(9) . .
C33 C Uani 0.5911(3) -0.2397(2) 0.3377(2) 1.000 0.0708(10) . .
C34 C Uani 0.4614(2) -0.2284(2) 0.3598(2) 1.000 0.0648(6) . .
S1 S Uani -0.02353(6) 0.32286(4) 0.63703(3) 1.000 0.0534(2) . .
O1 O Uani -0.0693(2) 0.39474(13) 0.71423(10) 1.000 0.0764(6) . .
O2 O Uani 0.0420(2) 0.25472(12) 0.67043(11) 1.000 0.0733(6) . .
O3 O Uani -0.21220(10) 0.23193(11) 0.38369(10) 1.000 0.0608(4) . .
N1 N Uani -0.1582(2) 0.24860(12) 0.54756(11) 1.000 0.0537(5) . .
C1 C Uani 0.0239(2) 0.36485(13) 0.47464(12) 1.000 0.0401(5) . .
C2 C Uani 0.0934(2) 0.40880(10) 0.40300(10) 1.000 0.0525(7) . .
C3 C Uani 0.2372(2) 0.4855(2) 0.4284(2) 1.000 0.0662(9) . .
C4 C Uani 0.3111(2) 0.5188(2) 0.5235(2) 1.000 0.0741(9) . .
C5 C Uani 0.2424(2) 0.4767(2) 0.5964(2) 1.000 0.0650(7) . .
C6 C Uani 0.0983(2) 0.39980(13) 0.56965(13) 1.000 0.0456(6) . .
C7 C Uani -0.1270(2) 0.27656(13) 0.46423(13) 1.000 0.0438(5) . .
S2 S Uani 0.36424(6) 0.35837(5) 0.16057(4) 1.000 0.0623(2) . .
O4 O Uani 0.2460(2) 0.3082(2) 0.21217(11) 1.000 0.0940(8) . .
O5 O Uani 0.4986(2) 0.4373(2) 0.22226(12) 1.000 0.1006(6) . .
O6 O Uani 0.3710(2) 0.20290(10) -0.09253(11) 1.000 0.0953(8) . .
N2 N Uani 0.3967(2) 0.26430(10) 0.07705(13) 1.000 0.0656(7) . .
C8 C Uani 0.3044(2) 0.35810(10) -0.01357(13) 1.000 0.0493(6) . .
C9 C Uani 0.2552(3) 0.3829(2) -0.0944(2) 1.000 0.0684(9) . .
C10 C Uani 0.2012(3) 0.4681(2) -0.0768(2) 1.000 0.0734(10) . .
C11 C Uani 0.1965(3) 0.5266(2) 0.0187(2) 1.000 0.0774(10) . .
C12 C Uani 0.2453(2) 0.5033(2) 0.0994(2) 1.000 0.0703(6) . .
C13 C Uani 0.2994(2) 0.41760(10) 0.08040(13) 1.000 0.0495(6) . .
C14 C Uani 0.3599(2) 0.2669(2) -0.0134(2) 1.000 0.0599(6) . .
H16 H Uiso 0.33720 -0.21510 0.12480 1.000 0.0820 calc R
H17 H Uiso 0.08720 -0.25090 0.14590 1.000 0.0920 calc R
H18 H Uiso -0.00830 -0.11020 0.15550 1.000 0.0930 calc R
H19 H Uiso 0.14870 0.06160 0.14730 1.000 0.0860 calc R
H21 H Uiso 0.81920 0.01800 0.11100 1.000 0.0920 calc R
H22 H Uiso 1.00040 0.19030 0.12770 1.000 0.0990 calc R
H23 H Uiso 0.93630 0.34780 0.15150 1.000 0.0880 calc R
H24 H Uiso 0.68790 0.32610 0.15230 1.000 0.0770 calc R
H41 H Uiso 0.576(3) -0.092(2) 0.098(2) 1.000 0.094(7) d .
H51 H Uiso 0.507(2) 0.142(2) 0.1358(13) 1.000 0.059(6) d .
H26 H Uiso 0.48440 0.23460 0.36950 1.000 0.0700 calc R
H27 H Uiso 0.26430 0.26870 0.39350 1.000 0.0850 calc R
H28 H Uiso 0.05730 0.13120 0.42470 1.000 0.0810 calc R
H29 H Uiso 0.07260 -0.03700 0.42340 1.000 0.0700 calc R
H31 H Uiso 0.77050 0.01440 0.33370 1.000 0.0670 calc R
H32 H Uiso 0.80020 -0.15390 0.31380 1.000 0.0820 calc R
H33 H Uiso 0.60380 -0.30880 0.32900 1.000 0.0950 calc R
H34 H Uiso 0.38120 -0.29080 0.36680 1.000 0.0860 calc R
H71 H Uiso 0.618(2) 0.116(2) 0.3720(10) 1.000 0.075(7) d .
H81 H Uiso 0.367(2) -0.111(2) 0.392(2) 1.000 0.080(7) d .
H2 H Uiso 0.04270 0.38600 0.33770 1.000 0.0640 calc R
H3 H Uiso 0.28630 0.51660 0.37990 1.000 0.0780 calc R
H4 H Uiso 0.41120 0.57140 0.53910 1.000 0.0800 calc R
H5 H Uiso 0.29220 0.49950 0.66200 1.000 0.0710 calc R
H9 H Uiso 0.25850 0.34230 -0.16010 1.000 0.0850 calc R
H10 H Uiso 0.16640 0.48640 -0.13100 1.000 0.0900 calc R
H11 H Uiso 0.15910 0.58510 0.02870 1.000 0.0940 calc R
H12 H Uiso 0.24250 0.54410 0.16520 1.000 0.0820 calc R
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 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 C6 109.99(10) . . . no
N1 S1 C6 97.33(9) . . . no
O1 S1 N1 111.13(11) . . . no
O1 S1 C6 111.10(9) . . . no
O1 S1 O2 114.57(9) . . . no
O2 S1 N1 111.43(9) . . . no
O4 S2 N2 110.73(11) . . . no
O4 S2 C13 110.08(11) . . . no
O4 S2 O5 115.19(11) . . . no
N2 S2 C13 97.31(9) . . . no
O5 S2 N2 111.30(11) . . . no
O5 S2 C13 110.81(12) . . . no
C15 N3 C19 118.1(2) . . . no
C15 N4 C20 128.52(19) . . . no
C20 N5 C24 122.1(2) . . . no
C15 N4 H41 120.8(16) . . . no
C20 N4 H41 110.7(16) . . . no
C24 N5 H51 129.7(16) . . . no
C20 N5 H51 108.2(16) . . . no
C25 N6 C29 117.35(18) . . . no
C25 N7 C30 128.20(18) . . . no
C30 N8 C34 121.9(2) . . . no
C25 N7 H71 117.9(14) . . . no
C30 N7 H71 113.9(14) . . . no
C34 N8 H81 129.1(17) . . . no
C30 N8 H81 108.7(17) . . . no
S1 N1 C7 111.17(14) . . . no
S2 N2 C14 111.25(15) . . . no
N3 C15 N4 118.0(2) . . . no
N3 C15 C16 122.6(2) . . . no
N4 C15 C16 119.4(2) . . . no
C15 C16 C17 118.1(2) . . . no
C16 C17 C18 119.5(3) . . . no
C17 C18 C19 118.7(3) . . . no
N3 C19 C18 123.0(3) . . . no
N4 C20 N5 120.70(19) . . . no
N4 C20 C21 121.1(2) . . . no
N5 C20 C21 118.2(2) . . . no
C20 C21 C22 119.6(3) . . . no
C21 C22 C23 120.6(3) . . . no
C22 C23 C24 118.6(3) . . . no
N5 C24 C23 120.9(2) . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C18 C17 H17 121.00 . . . no
C16 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 121.00 . . . no
C18 C19 H19 119.00 . . . no
N3 C19 H19 118.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 119.00 . . . no
C24 C23 H23 121.00 . . . no
C22 C23 H23 120.00 . . . no
C23 C24 H24 120.00 . . . no
N5 C24 H24 120.00 . . . no
N6 C25 C26 122.90(19) . . . no
N7 C25 C26 118.96(16) . . . no
N6 C25 N7 118.14(15) . . . no
C25 C26 C27 118.3(2) . . . no
C26 C27 C28 119.2(2) . . . no
C27 C28 C29 118.6(2) . . . no
N6 C29 C28 123.5(2) . . . no
N7 C30 C31 120.2(2) . . . no
N7 C30 N8 121.1(2) . . . no
N8 C30 C31 118.7(2) . . . no
C30 C31 C32 118.8(2) . . . no
C31 C32 C33 120.8(2) . . . no
C32 C33 C34 118.6(2) . . . no
N8 C34 C33 121.1(2) . . . no
C27 C26 H26 121.00 . . . no
C25 C26 H26 121.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C29 C28 H28 121.00 . . . no
C27 C28 H28 121.00 . . . no
N6 C29 H29 118.00 . . . no
C28 C29 H29 118.00 . . . no
C32 C31 H31 121.00 . . . no
C30 C31 H31 120.00 . . . no
C31 C32 H32 119.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 121.00 . . . no
C33 C34 H34 119.00 . . . no
N8 C34 H34 120.00 . . . no
C2 C1 C6 120.02(17) . . . no
C2 C1 C7 128.62(15) . . . no
C6 C1 C7 111.31(15) . . . no
C1 C2 C3 118.44(17) . . . no
C2 C3 C4 121.0(2) . . . no
C3 C4 C5 121.3(2) . . . no
C4 C5 C6 117.0(2) . . . no
S1 C6 C5 131.19(17) . . . no
S1 C6 C1 106.46(14) . . . no
C1 C6 C5 122.28(19) . . . no
N1 C7 C1 113.69(16) . . . no
O3 C7 N1 124.45(18) . . . no
O3 C7 C1 121.83(16) . . . no
C1 C2 H2 121.00 . . . no
C3 C2 H2 121.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 119.00 . . . no
C5 C4 H4 119.00 . . . no
C4 C5 H5 122.00 . . . no
C6 C5 H5 121.00 . . . no
C9 C8 C13 120.16(18) . . . no
C9 C8 C14 128.3(2) . . . no
C13 C8 C14 111.52(17) . . . no
C8 C9 C10 118.2(2) . . . no
C9 C10 C11 120.6(3) . . . no
C10 C11 C12 121.9(3) . . . no
C11 C12 C13 116.8(2) . . . no
S2 C13 C8 106.36(12) . . . no
S2 C13 C12 131.21(16) . . . no
C8 C13 C12 122.38(18) . . . no
O6 C14 N2 125.6(2) . . . no
O6 C14 C8 120.9(2) . . . no
N2 C14 C8 113.5(2) . . . no
C8 C9 H9 121.00 . . . no
C10 C9 H9 121.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 122.00 . . . no
C13 C12 H12 122.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4389(19) . . no
S1 N1 1.6101(18) . . no
S1 O1 1.4395(18) . . no
S1 C6 1.7613(19) . . no
S2 C13 1.7587(19) . . no
S2 O4 1.437(2) . . no
S2 N2 1.6045(19) . . no
S2 O5 1.425(2) . . no
O3 C7 1.250(2) . . no
O6 C14 1.246(3) . . no
N3 C19 1.336(4) . . no
N3 C15 1.327(3) . . no
N4 C20 1.360(3) . . no
N4 C15 1.390(3) . . no
N5 C24 1.345(3) . . no
N5 C20 1.342(3) . . no
N4 H41 1.02(3) . . no
N5 H51 0.94(2) . . no
N6 C25 1.323(2) . . no
N6 C29 1.343(3) . . no
N7 C30 1.356(3) . . no
N7 C25 1.390(3) . . no
N8 C34 1.349(3) . . no
N8 C30 1.336(3) . . no
N7 H71 0.93(2) . . no
N8 H81 0.90(2) . . no
N1 C7 1.342(2) . . no
N2 C14 1.330(3) . . no
C15 C16 1.392(4) . . no
C16 C17 1.365(4) . . no
C17 C18 1.381(4) . . no
C18 C19 1.360(4) . . no
C20 C21 1.399(4) . . no
C21 C22 1.356(4) . . no
C22 C23 1.382(4) . . no
C23 C24 1.350(4) . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24 0.9500 . . no
C25 C26 1.397(3) . . no
C26 C27 1.367(4) . . no
C27 C28 1.379(4) . . no
C28 C29 1.363(4) . . no
C30 C31 1.408(3) . . no
C31 C32 1.363(4) . . no
C32 C33 1.385(4) . . no
C33 C34 1.347(4) . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C1 C7 1.492(3) . . no
C1 C6 1.381(2) . . no
C1 C2 1.382(2) . . no
C2 C3 1.371(3) . . no
C3 C4 1.383(4) . . no
C4 C5 1.384(4) . . no
C5 C6 1.375(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C8 C9 1.387(3) . . no
C8 C13 1.365(3) . . no
C8 C14 1.495(3) . . no
C9 C10 1.379(4) . . no
C10 C11 1.378(4) . . no
C11 C12 1.372(4) . . no
C12 C13 1.386(3) . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
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
_geom_hbond_publ_flag
N4 H41 O6 1.02(3) 1.72(3) 2.722(2) 168(2) 2_655 yes
N5 H51 N3 0.94(2) 1.84(2) 2.658(3) 145(2) . yes
N7 H71 O3 0.93(2) 1.78(2) 2.708(2) 173.9(13) 1_655 yes
N8 H81 N6 0.90(2) 1.88(2) 2.651(3) 143(2) . yes
C5 H5 O5 0.9500 2.3100 3.184(3) 153.00 2_666 yes
C22 H22 O4 0.9500 2.3900 3.181(4) 140.00 1_655 yes
C32 H32 O2 0.9500 2.4000 3.209(3) 143.00 2_656 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 C6 C5 -59.4(2) . . . . no
N1 S1 C6 C1 1.54(15) . . . . no
N1 S1 C6 C5 -175.4(2) . . . . no
O2 S1 N1 C7 -116.95(15) . . . . no
C6 S1 N1 C7 -2.07(16) . . . . no
O1 S1 C6 C1 -114.52(14) . . . . no
O1 S1 C6 C5 68.5(2) . . . . no
O2 S1 C6 C1 117.56(14) . . . . no
O1 S1 N1 C7 113.96(15) . . . . no
O5 S2 C13 C8 116.70(14) . . . . no
O4 S2 N2 C14 113.12(17) . . . . no
O5 S2 N2 C14 -117.39(18) . . . . no
C13 S2 N2 C14 -1.64(17) . . . . no
O4 S2 C13 C8 -114.71(15) . . . . no
O4 S2 C13 C12 62.6(2) . . . . no
O5 S2 C13 C12 -66.0(2) . . . . no
N2 S2 C13 C8 0.56(14) . . . . no
N2 S2 C13 C12 177.8(2) . . . . no
C19 N3 C15 N4 -180.0(2) . . . . no
C19 N3 C15 C16 -0.6(3) . . . . no
C15 N3 C19 C18 0.2(4) . . . . no
C20 N4 C15 C16 -168.8(2) . . . . no
C15 N4 C20 N5 -7.8(3) . . . . no
C15 N4 C20 C21 172.7(2) . . . . no
C20 N4 C15 N3 10.6(3) . . . . no
C20 N5 C24 C23 0.3(4) . . . . no
C24 N5 C20 N4 179.17(19) . . . . no
C24 N5 C20 C21 -1.4(3) . . . . no
C29 N6 C25 C26 -0.4(2) . . . . no
C29 N6 C25 N7 -179.82(14) . . . . no
C25 N6 C29 C28 -1.2(3) . . . . no
C30 N7 C25 C26 -171.29(15) . . . . no
C25 N7 C30 N8 -5.3(3) . . . . no
C25 N7 C30 C31 173.95(16) . . . . no
C30 N7 C25 N6 8.2(3) . . . . no
C30 N8 C34 C33 -0.1(4) . . . . no
C34 N8 C30 N7 178.78(19) . . . . no
C34 N8 C30 C31 -0.5(3) . . . . no
S1 N1 C7 O3 179.92(15) . . . . no
S1 N1 C7 C1 2.0(2) . . . . no
S2 N2 C14 O6 -179.1(2) . . . . no
S2 N2 C14 C8 2.2(2) . . . . no
N4 C15 C16 C17 179.8(2) . . . . no
N3 C15 C16 C17 0.4(3) . . . . no
C15 C16 C17 C18 0.1(4) . . . . no
C16 C17 C18 C19 -0.5(4) . . . . no
C17 C18 C19 N3 0.3(4) . . . . no
N5 C20 C21 C22 1.5(3) . . . . no
N4 C20 C21 C22 -179.1(2) . . . . no
C20 C21 C22 C23 -0.5(4) . . . . no
C21 C22 C23 C24 -0.6(4) . . . . no
C22 C23 C24 N5 0.7(4) . . . . no
N7 C25 C26 C27 -179.44(18) . . . . no
N6 C25 C26 C27 1.1(3) . . . . no
C25 C26 C27 C28 -0.4(3) . . . . no
C26 C27 C28 C29 -1.1(4) . . . . no
C27 C28 C29 N6 1.9(3) . . . . no
N7 C30 C31 C32 -178.99(15) . . . . no
N8 C30 C31 C32 0.3(2) . . . . no
C30 C31 C32 C33 0.5(3) . . . . no
C31 C32 C33 C34 -1.0(3) . . . . no
C32 C33 C34 N8 0.8(4) . . . . no
C2 C1 C6 C5 -1.1(3) . . . . no
C7 C1 C6 S1 -0.62(19) . . . . no
C7 C1 C6 C5 176.70(19) . . . . no
C2 C1 C7 O3 -1.3(3) . . . . no
C6 C1 C2 C3 1.1(3) . . . . no
C7 C1 C2 C3 -176.2(2) . . . . no
C2 C1 C6 S1 -178.40(14) . . . . no
C6 C1 C7 N1 -0.8(2) . . . . no
C2 C1 C7 N1 176.72(19) . . . . no
C6 C1 C7 O3 -178.81(17) . . . . no
C1 C2 C3 C4 -0.4(3) . . . . no
C2 C3 C4 C5 -0.5(4) . . . . no
C3 C4 C5 C6 0.6(4) . . . . no
C4 C5 C6 S1 176.81(18) . . . . no
C4 C5 C6 C1 0.2(3) . . . . no
C13 C8 C9 C10 -0.3(4) . . . . no
C14 C8 C9 C10 176.6(2) . . . . no
C9 C8 C13 S2 177.99(18) . . . . no
C9 C8 C13 C12 0.4(3) . . . . no
C14 C8 C13 S2 0.56(19) . . . . no
C14 C8 C13 C12 -177.00(19) . . . . no
C9 C8 C14 O6 2.2(4) . . . . no
C9 C8 C14 N2 -179.0(2) . . . . no
C13 C8 C14 O6 179.4(2) . . . . no
C13 C8 C14 N2 -1.8(3) . . . . no
C8 C9 C10 C11 0.0(4) . . . . no
C9 C10 C11 C12 0.3(4) . . . . no
C10 C11 C12 C13 -0.2(4) . . . . no
C11 C12 C13 S2 -177.06(19) . . . . no
C11 C12 C13 C8 -0.2(3) . . . . no
