#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:44:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180446 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/15/7211575.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_7211575
loop_
_publ_author_name
'Su, Xin'
'Guo, Dong-Sheng'
'Liu, Yu'
_publ_section_title
;
 Solid-state supramolecular architectures by p-sulfonatocalix[5]arene with
 bispyridinium derivatives: factors of spacers and terminal groups
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              947
_journal_paper_doi               10.1039/b910623e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C42 H44 N O23 S5'
_chemical_formula_weight         1091.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.582(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.878(4)
_cell_length_b                   19.919(2)
_cell_length_c                   11.1685(13)
_cell_measurement_reflns_used    3629
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.26
_cell_volume                     7045.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17640
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6308
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.421
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.1508
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3620
_refine_ls_wR_factor_ref         0.4337
_reflns_number_gt                2720
_reflns_number_total             6308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910623e.txt
_cod_data_source_block           060321c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7044.9(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7211575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.12308(9) 0.19204(16) 0.3504(2) 0.1197(10) Uani 1 1 d DU . .
S2 S 0.14728(11) 0.34748(14) 0.9000(3) 0.1424(13) Uani 1 1 d DU . .
S3 S 0.07263(10) 0.0000 0.9816(5) 0.1230(13) Uani 1 2 d SDU . .
O1 O 0.2743(2) 0.0709(4) 0.6135(6) 0.130(2) Uani 1 1 d U A .
H1E H 0.2756 0.0832 0.6867 0.156 Uiso 0.50 1 d PR . .
H1C H 0.2718 0.0285 0.6088 0.195 Uiso 0.50 1 d PR . .
O2 O 0.0902(5) 0.1447(9) 0.3641(18) 0.164(6) Uani 0.50 1 d PDU A 1
O3 O 0.1300(4) 0.2011(8) 0.2289(8) 0.111(4) Uani 0.50 1 d PDU A 1
O4 O 0.1171(6) 0.2580(6) 0.3983(16) 0.149(5) Uani 0.50 1 d PDU A 1
O2' O 0.0909(4) 0.1856(10) 0.4261(14) 0.147(5) Uani 0.50 1 d PDU A 2
O3' O 0.1131(6) 0.1646(10) 0.2326(11) 0.154(6) Uani 0.50 1 d PDU A 2
O4' O 0.1354(6) 0.2596(7) 0.324(2) 0.183(7) Uani 0.50 1 d PDU A 2
O5 O 0.25521(15) 0.1100(2) 0.8767(4) 0.0880(15) Uani 1 1 d U A .
H5D H 0.2430 0.0765 0.9045 0.106 Uiso 0.50 1 d PR . .
H5B H 0.2589 0.1029 0.8036 0.132 Uiso 0.50 1 d PR . .
O6 O 0.1146(3) 0.3376(5) 0.8014(9) 0.204(4) Uani 1 1 d DU . .
O7 O 0.1726(3) 0.4060(4) 0.8940(10) 0.193(4) Uani 1 1 d DU . .
O8 O 0.1246(4) 0.3405(6) 1.0077(10) 0.226(4) Uani 1 1 d DU . .
O9 O 0.25676(19) 0.0000 1.0898(6) 0.0766(17) Uani 1 2 d SU A .
H9A H 0.2665 -0.0273 1.0414 0.115 Uiso 0.50 1 d PR . .
O10 O 0.0552(6) 0.0000 1.0924(12) 0.124(5) Uani 0.50 2 d SPDU . .
O11 O 0.0571(5) 0.0637(6) 1.0214(17) 0.157(5) Uani 0.50 1 d PDU . .
O12 O 0.0625(5) 0.0613(7) 0.9171(16) 0.152(5) Uani 0.50 1 d PDU . .
O13 O 0.0638(6) 0.0000 0.8529(10) 0.137(6) Uani 0.50 2 d SPDU . .
C1 C 0.2348(4) 0.0000 0.4053(11) 0.113(4) Uani 1 2 d SU . .
H1A H 0.2297 0.0000 0.3179 0.136 Uiso 1 2 calc SR . .
H1B H 0.2652 0.0000 0.4263 0.136 Uiso 1 2 calc SR . .
C2 C 0.2182(3) 0.0650(5) 0.4486(6) 0.094(2) Uani 1 1 d U A .
C3 C 0.1822(3) 0.0946(5) 0.3893(6) 0.090(2) Uani 1 1 d U . .
H3 H 0.1670 0.0728 0.3247 0.109 Uiso 1 1 calc R A .
C4 C 0.1694(3) 0.1548(5) 0.4251(6) 0.093(2) Uani 1 1 d U A .
C5 C 0.1907(3) 0.1921(5) 0.5184(7) 0.100(3) Uani 1 1 d U . .
H5A H 0.1813 0.2344 0.5385 0.120 Uiso 1 1 calc R A .
C6 C 0.2276(3) 0.1625(5) 0.5822(7) 0.093(2) Uani 1 1 d U A .
C7 C 0.2395(3) 0.1004(5) 0.5480(7) 0.093(2) Uani 1 1 d U . .
C8 C 0.2516(3) 0.2029(5) 0.6801(7) 0.103(3) Uani 1 1 d U . .
H8A H 0.2585 0.2461 0.6476 0.124 Uiso 1 1 calc R A .
H8B H 0.2779 0.1801 0.7067 0.124 Uiso 1 1 calc R . .
C9 C 0.2275(2) 0.2142(4) 0.7882(6) 0.085(2) Uani 1 1 d U A .
C10 C 0.2023(3) 0.2688(4) 0.7982(7) 0.093(2) Uani 1 1 d U . .
H10 H 0.2004 0.3012 0.7379 0.112 Uiso 1 1 calc R A .
C11 C 0.1789(3) 0.2776(4) 0.8974(8) 0.093(2) Uani 1 1 d U A .
C12 C 0.1845(2) 0.2319(3) 0.9894(6) 0.0756(18) Uani 1 1 d U . .
H12 H 0.1708 0.2387 1.0574 0.091 Uiso 1 1 calc R A .
C13 C 0.2100(2) 0.1760(3) 0.9847(5) 0.0649(16) Uani 1 1 d U A .
C14 C 0.2308(2) 0.1664(3) 0.8834(6) 0.0703(18) Uani 1 1 d U . .
C15 C 0.2156(2) 0.1272(3) 1.0871(5) 0.0657(16) Uani 1 1 d U . .
H15A H 0.2055 0.1478 1.1572 0.079 Uiso 1 1 calc R A .
H15B H 0.2455 0.1182 1.1068 0.079 Uiso 1 1 calc R . .
C16 C 0.19258(19) 0.0607(3) 1.0620(5) 0.0588(15) Uani 1 1 d U A .
C17 C 0.1495(2) 0.0598(3) 1.0371(6) 0.0692(17) Uani 1 1 d U . .
H17 H 0.1347 0.1002 1.0310 0.083 Uiso 1 1 calc R A .
C18 C 0.1275(3) 0.0000 1.0210(9) 0.079(3) Uani 1 2 d SU . .
C19 C 0.2141(3) 0.0000 1.0699(6) 0.054(2) Uani 1 2 d SU . .
N1 N 0.0980(3) 0.0000 0.5797(8) 0.103(3) Uani 1 2 d SU . .
C20 C 0.1660(4) 0.0000 0.7437(13) 0.116(4) Uani 1 2 d SU . .
H20 H 0.1903 0.0000 0.7985 0.139 Uiso 1 2 calc SR . .
C21 C 0.1494(3) 0.0578(6) 0.7062(8) 0.120(3) Uani 1 1 d U . .
H21 H 0.1618 0.0978 0.7349 0.144 Uiso 1 1 calc R . .
C22 C 0.1139(3) 0.0590(6) 0.6250(9) 0.122(3) Uani 1 1 d U . .
H22 H 0.1009 0.0995 0.6014 0.146 Uiso 1 1 calc R . .
C23 C 0.0610(4) 0.0000 0.4882(13) 0.128(4) Uani 1 2 d SU . .
H23A H 0.0642 -0.0341 0.4292 0.154 Uiso 0.50 1 d PR . .
H23B H 0.0587 0.0427 0.4480 0.154 Uiso 0.50 1 d PR . .
C24 C 0.0189(4) -0.0140(13) 0.5504(13) 0.101(6) Uani 0.50 1 d PU . .
H24A H 0.0147 0.0205 0.6077 0.121 Uiso 0.50 1 d PR . .
H24B H 0.0207 -0.0566 0.5909 0.121 Uiso 0.50 1 d PR . .
O14 O 0.0689(6) 0.2172(10) 1.0310(18) 0.184(6) Uani 0.50 1 d PU . .
O16 O 0.1558(8) 0.5000 0.693(2) 0.177(9) Uani 0.50 2 d SPU . .
O17 O 0.1619(11) 0.5000 1.108(3) 0.236(13) Uani 0.50 2 d SPU . .
O15 O 0.0165(7) 0.1072(11) 0.202(2) 0.212(8) Uani 0.50 1 d PU . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2' S1 O3 142.6(10) . .
O2' S1 O3' 114.7(11) . .
O3 S1 O3' 37.3(7) . .
O2' S1 O2 44.2(8) . .
O3 S1 O2 112.5(11) . .
O3' S1 O2 75.9(12) . .
O2' S1 O4 73.9(11) . .
O3 S1 O4 106.5(10) . .
O3' S1 O4 131.9(10) . .
O2 S1 O4 115.6(12) . .
O2' S1 O4' 116.2(13) . .
O3 S1 O4' 67.0(10) . .
O3' S1 O4' 102.0(12) . .
O2 S1 O4' 149.0(12) . .
O4 S1 O4' 43.5(9) . .
O2' S1 C4 107.7(7) . .
O3 S1 C4 107.0(6) . .
O3' S1 C4 111.1(8) . .
O2 S1 C4 104.8(8) . .
O4 S1 C4 110.2(7) . .
O4' S1 C4 104.7(8) . .
O7 S2 O6 116.1(7) . .
O7 S2 O8 116.6(7) . .
O6 S2 O8 103.4(7) . .
O7 S2 C11 108.9(5) . .
O6 S2 C11 104.5(5) . .
O8 S2 C11 106.2(5) . .
O10 S3 O13 145.7(11) . .
O10 S3 O12 110.5(8) . 6
O13 S3 O12 59.3(8) . 6
O10 S3 O12 110.5(8) . .
O13 S3 O12 59.3(8) . .
O12 S3 O12 116.5(15) 6 .
O10 S3 O11 63.2(8) . 6
O13 S3 O11 105.8(9) . 6
O12 S3 O11 49.0(8) 6 6
O12 S3 O11 146.4(9) . 6
O10 S3 O11 63.2(8) . .
O13 S3 O11 105.8(9) . .
O12 S3 O11 146.4(9) 6 .
O12 S3 O11 49.0(8) . .
O11 S3 O11 122.1(15) 6 .
O10 S3 C18 105.2(9) . .
O13 S3 C18 109.1(9) . .
O12 S3 C18 106.6(6) 6 .
O12 S3 C18 106.6(6) . .
O11 S3 C18 106.8(7) 6 .
O11 S3 C18 106.8(7) . .
C7 O1 H1E 109.6 . .
C7 O1 H1C 109.1 . .
H1E O1 H1C 109.8 . .
C14 O5 H5D 109.6 . .
C14 O5 H5B 109.3 . .
H5D O5 H5B 109.8 . .
C19 O9 H9A 109.1 . .
S3 O10 O11 59.6(6) . 6
O12 O13 S3 60.5(6) 6 .
C2 C1 C2 119.5(10) 6 .
C2 C1 H1A 107.5 6 .
C2 C1 H1A 107.5 . .
C2 C1 H1B 107.5 6 .
C2 C1 H1B 107.5 . .
H1A C1 H1B 107.0 . .
C3 C2 C7 117.1(8) . .
C3 C2 C1 121.0(8) . .
C7 C2 C1 121.9(9) . .
C4 C3 C2 120.0(8) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 124.1(8) . .
C3 C4 S1 119.9(6) . .
C5 C4 S1 116.0(8) . .
C4 C5 C6 117.1(9) . .
C4 C5 H5A 121.4 . .
C6 C5 H5A 121.4 . .
C7 C6 C5 118.3(8) . .
C7 C6 C8 124.0(8) . .
C5 C6 C8 117.7(9) . .
C6 C7 O1 118.0(8) . .
C6 C7 C2 123.2(8) . .
O1 C7 C2 118.8(9) . .
C6 C8 C9 113.5(6) . .
C6 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C6 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C14 117.7(7) . .
C10 C9 C8 122.6(8) . .
C14 C9 C8 119.6(8) . .
C9 C10 C11 122.1(7) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 118.0(7) . .
C12 C11 S2 123.5(7) . .
C10 C11 S2 118.5(6) . .
C11 C12 C13 122.3(7) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C12 C13 C14 118.6(6) . .
C12 C13 C15 120.9(6) . .
C14 C13 C15 120.5(6) . .
O5 C14 C13 118.9(6) . .
O5 C14 C9 120.0(6) . .
C13 C14 C9 121.1(7) . .
C13 C15 C16 114.2(5) . .
C13 C15 H15A 108.7 . .
C16 C15 H15A 108.7 . .
C13 C15 H15B 108.7 . .
C16 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C17 C16 C19 118.7(6) . .
C17 C16 C15 119.9(5) . .
C19 C16 C15 121.4(5) . .
C16 C17 C18 121.2(6) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C17 118.9(9) . 6
C17 C18 S3 120.6(4) . .
C17 C18 S3 120.6(4) 6 .
O9 C19 C16 119.4(4) . 6
O9 C19 C16 119.4(4) . .
C16 C19 C16 121.1(7) 6 .
C22 N1 C22 120.4(12) 6 .
C22 N1 C23 119.7(6) 6 .
C22 N1 C23 119.7(6) . .
C21 C20 C21 122.0(15) 6 .
C21 C20 H20 119.0 6 .
C21 C20 H20 119.0 . .
C20 C21 C22 120.0(12) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
N1 C22 C21 118.5(11) . .
N1 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N1 C23 C24 110.1(11) . 6
N1 C23 C24 110.1(11) . .
C24 C23 C24 20.0(18) 6 .
N1 C23 H23A 109.8 . .
C24 C23 H23A 125.5 6 .
C24 C23 H23A 109.5 . .
N1 C23 H23B 109.8 . .
C24 C23 H23B 91.3 6 .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.3 . .
C24 C24 C24 90.013(4) 6 2_556
C24 C24 C23 80.0(9) 6 .
C24 C24 C23 107.7(14) 2_556 .
C24 C24 C24 70.2(17) 6 5_556
C24 C24 C24 19.8(17) 2_556 5_556
C23 C24 C24 103.1(15) . 5_556
C24 C24 H24A 44.2 6 .
C24 C24 H24A 109.2 2_556 .
C23 C24 H24A 110.5 . .
C24 C24 H24A 93.8 5_556 .
C24 C24 H24B 152.1 6 .
C24 C24 H24B 110.1 2_556 .
C23 C24 H24B 110.4 . .
C24 C24 H24B 128.5 5_556 .
H24A C24 H24B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2' 1.407(9) .
S1 O3 1.411(8) .
S1 O3' 1.426(9) .
S1 O2 1.431(9) .
S1 O4 1.439(9) .
S1 O4' 1.441(10) .
S1 C4 1.773(9) .
S2 O7 1.424(7) .
S2 O6 1.440(8) .
S2 O8 1.479(8) .
S2 C11 1.721(9) .
S3 O10 1.413(9) .
S3 O13 1.433(10) .
S3 O12 1.436(9) 6
S3 O12 1.436(9) .
S3 O11 1.451(9) 6
S3 O11 1.451(9) .
S3 C18 1.753(11) .
O1 C7 1.386(10) .
O1 H1E 0.8500 .
O1 H1C 0.8502 .
O5 C14 1.372(8) .
O5 H5D 0.8500 .
O5 H5B 0.8500 .
O9 C19 1.351(10) .
O9 H9A 0.8499 .
O10 O11 1.501(19) 6
O13 O12 1.419(18) 6
C1 C2 1.499(10) 6
C1 C2 1.499(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.389(11) .
C2 C7 1.421(11) .
C3 C4 1.343(11) .
C3 H3 0.9300 .
C4 C5 1.391(11) .
C5 C6 1.432(12) .
C5 H5A 0.9300 .
C6 C7 1.361(11) .
C6 C8 1.494(11) .
C8 C9 1.519(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.364(11) .
C9 C14 1.422(10) .
C10 C11 1.415(11) .
C10 H10 0.9300 .
C11 C12 1.369(10) .
C12 C13 1.383(9) .
C12 H12 0.9300 .
C13 C14 1.389(9) .
C13 C15 1.496(8) .
C15 C16 1.526(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.371(8) .
C16 C19 1.388(7) .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 C17 1.383(8) 6
C19 C16 1.388(7) 6
N1 C22 1.355(11) 6
N1 C22 1.355(11) .
N1 C23 1.468(15) .
C20 C21 1.316(12) 6
C20 C21 1.316(12) .
C20 H20 0.9300 .
C21 C22 1.366(13) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.607(19) 6
C23 C24 1.607(19) .
C23 H23A 0.9601 .
C23 H23B 0.9601 .
C24 C24 0.56(5) 6
C24 C24 1.55(3) 2_556
C24 C24 1.65(3) 5_556
C24 H24A 0.9601 .
C24 H24B 0.9600 .
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
O13 S3 O10 O11 78.5(9) . 6
O12 S3 O10 O11 13.3(13) 6 6
O12 S3 O10 O11 143.8(10) . 6
O11 S3 O10 O11 157.0(17) . 6
C18 S3 O10 O11 -101.5(9) . 6
O10 S3 O13 O12 -81.6(9) . 6
O12 S3 O13 O12 -163.1(17) . 6
O11 S3 O13 O12 -16.2(12) 6 6
O11 S3 O13 O12 -147.0(10) . 6
C18 S3 O13 O12 98.4(9) . 6
C2 C1 C2 C3 -87.4(12) 6 .
C2 C1 C2 C7 95.5(12) 6 .
C7 C2 C3 C4 1.2(10) . .
C1 C2 C3 C4 -175.9(7) . .
C2 C3 C4 C5 1.8(12) . .
C2 C3 C4 S1 -179.2(5) . .
O2' S1 C4 C3 105.0(11) . .
O3 S1 C4 C3 -60.7(10) . .
O3' S1 C4 C3 -21.4(12) . .
O2 S1 C4 C3 59.0(11) . .
O4 S1 C4 C3 -176.1(11) . .
O4' S1 C4 C3 -130.7(12) . .
O2' S1 C4 C5 -75.9(11) . .
O3 S1 C4 C5 118.3(9) . .
O3' S1 C4 C5 157.7(11) . .
O2 S1 C4 C5 -122.0(11) . .
O4 S1 C4 C5 2.9(11) . .
O4' S1 C4 C5 48.3(12) . .
C3 C4 C5 C6 -2.5(11) . .
S1 C4 C5 C6 178.5(5) . .
C4 C5 C6 C7 0.0(10) . .
C4 C5 C6 C8 178.1(6) . .
C5 C6 C7 O1 -177.3(6) . .
C8 C6 C7 O1 4.7(11) . .
C5 C6 C7 C2 3.1(11) . .
C8 C6 C7 C2 -174.9(7) . .
C3 C2 C7 C6 -3.7(11) . .
C1 C2 C7 C6 173.4(7) . .
C3 C2 C7 O1 176.6(6) . .
C1 C2 C7 O1 -6.2(11) . .
C7 C6 C8 C9 -114.6(9) . .
C5 C6 C8 C9 67.4(9) . .
C6 C8 C9 C10 -91.3(9) . .
C6 C8 C9 C14 88.3(9) . .
C14 C9 C10 C11 -1.8(10) . .
C8 C9 C10 C11 177.8(7) . .
C9 C10 C11 C12 4.8(11) . .
C9 C10 C11 S2 -178.8(5) . .
O7 S2 C11 C12 118.3(8) . .
O6 S2 C11 C12 -117.0(8) . .
O8 S2 C11 C12 -8.1(9) . .
O7 S2 C11 C10 -57.9(8) . .
O6 S2 C11 C10 66.8(8) . .
O8 S2 C11 C10 175.7(8) . .
C10 C11 C12 C13 -4.1(10) . .
S2 C11 C12 C13 179.7(5) . .
C11 C12 C13 C14 0.6(9) . .
C11 C12 C13 C15 179.7(6) . .
C12 C13 C14 O5 -178.3(5) . .
C15 C13 C14 O5 2.6(8) . .
C12 C13 C14 C9 2.5(9) . .
C15 C13 C14 C9 -176.6(6) . .
C10 C9 C14 O5 178.9(6) . .
C8 C9 C14 O5 -0.6(9) . .
C10 C9 C14 C13 -1.9(9) . .
C8 C9 C14 C13 178.5(6) . .
C12 C13 C15 C16 106.7(6) . .
C14 C13 C15 C16 -74.2(7) . .
C13 C15 C16 C17 -61.3(7) . .
C13 C15 C16 C19 122.2(7) . .
C19 C16 C17 C18 0.5(10) . .
C15 C16 C17 C18 -176.1(6) . .
C16 C17 C18 C17 3.7(13) . 6
C16 C17 C18 S3 -176.7(6) . .
O10 S3 C18 C17 -89.8(7) . .
O13 S3 C18 C17 90.2(7) . .
O12 S3 C18 C17 152.8(10) 6 .
O12 S3 C18 C17 27.6(12) . .
O11 S3 C18 C17 -155.9(11) 6 .
O11 S3 C18 C17 -23.7(12) . .
O10 S3 C18 C17 89.8(7) . 6
O13 S3 C18 C17 -90.2(7) . 6
O12 S3 C18 C17 -27.6(12) 6 6
O12 S3 C18 C17 -152.8(10) . 6
O11 S3 C18 C17 23.7(12) 6 6
O11 S3 C18 C17 155.9(11) . 6
C17 C16 C19 O9 177.5(6) . .
C15 C16 C19 O9 -5.9(9) . .
C17 C16 C19 C16 -4.8(11) . 6
C15 C16 C19 C16 171.7(4) . 6
C21 C20 C21 C22 -1(2) 6 .
C22 N1 C22 C21 8.0(17) 6 .
C23 N1 C22 C21 -177.2(9) . .
C20 C21 C22 N1 -3.7(15) . .
C22 N1 C23 C24 98.1(12) 6 6
C22 N1 C23 C24 -76.7(14) . 6
C22 N1 C23 C24 76.8(14) 6 .
C22 N1 C23 C24 -98.1(12) . .
N1 C23 C24 C24 93.7(4) . 6
N1 C23 C24 C24 -179.5(3) . 2_556
C24 C23 C24 C24 86.8(4) 6 2_556
N1 C23 C24 C24 160.4(16) . 5_556
C24 C23 C24 C24 66.7(19) 6 5_556
