#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/19/4501992.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_4501992
loop_
_publ_author_name
'Danylyuk, Oksana'
'Leśniewska, Barbara'
'Suwinska, Kinga'
'Matoussi, Nabila'
'Coleman, Anthony W.'
_publ_section_title
;
 Structural Diversity in the Crystalline Complexes
 ofpara-Sulfonato-calix[4]arene with Bipyridinium Derivatives
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4542
_journal_paper_doi               10.1021/cg100831c
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C28 H20 O16 S4 4-, 2(C10 H10 N2 2+), 7H2O'
_chemical_formula_sum            'C48 H54 N4 O23 S4'
_chemical_formula_weight         1183.23
_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                106.506(1)
_cell_angle_beta                 99.693(2)
_cell_angle_gamma                93.004(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8777(3)
_cell_length_b                   12.9265(4)
_cell_length_c                   20.7204(6)
_cell_measurement_reflns_used    7594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.75
_cell_volume                     2486.32(13)
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaApexII
_diffrn_measurement_method       'φ and ω 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14824
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0411
_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)+(0.0168P)²+4.1895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                6738
_reflns_number_total             8100
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100831c_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2486.3(1)
_cod_database_code               4501992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.35727(6) 0.91610(5) 0.10660(3) 0.01462(15) Uani 1 1 d .
S2 S -0.08838(7) 0.44616(5) 0.11358(3) 0.01641(15) Uani 1 1 d .
S3 S 0.04114(7) 0.81701(5) 0.42312(3) 0.01649(15) Uani 1 1 d .
S4 S 0.32120(7) 1.35384(5) 0.37225(3) 0.01633(15) Uani 1 1 d .
O1 O -0.23337(17) 0.98790(15) 0.05829(9) 0.0144(4) Uani 1 1 d .
H1 H -0.253(3) 1.054(2) 0.0721(14) 0.022 Uiso 1 1 d .
O2 O -0.32402(18) 0.86023(14) 0.12787(9) 0.0158(4) Uani 1 1 d .
H2 H -0.310(3) 0.889(2) 0.1000(15) 0.024 Uiso 1 1 d .
O3 O -0.37642(18) 0.99991(15) 0.25960(9) 0.0157(4) Uani 1 1 d .
H3O H -0.433(3) 0.960(2) 0.2318(16) 0.024 Uiso 1 1 d .
O4 O -0.20584(18) 1.11127(14) 0.20585(9) 0.0172(4) Uani 1 1 d .
H4 H -0.262(3) 1.087(2) 0.2259(15) 0.026 Uiso 1 1 d .
O5 O 0.37757(18) 0.89314(16) 0.17226(9) 0.0234(4) Uani 1 1 d .
O6 O 0.43842(18) 1.01706(15) 0.11183(10) 0.0235(4) Uani 1 1 d .
O7 O 0.37761(18) 0.82515(14) 0.05057(9) 0.0197(4) Uani 1 1 d .
O8 O -0.1967(2) 0.35804(15) 0.07929(12) 0.0373(6) Uani 1 1 d .
O9 O 0.0303(2) 0.44646(16) 0.08151(10) 0.0278(5) Uani 1 1 d .
O10 O -0.04869(19) 0.45474(16) 0.18657(10) 0.0247(4) Uani 1 1 d .
O11 O 0.07543(19) 0.71754(15) 0.37790(9) 0.0234(4) Uani 1 1 d .
O12 O 0.15935(18) 0.90058(15) 0.45022(10) 0.0226(4) Uani 1 1 d .
O13 O -0.0251(2) 0.79839(16) 0.47703(9) 0.0247(4) Uani 1 1 d .
O14 O 0.33026(19) 1.45598(14) 0.35487(10) 0.0229(4) Uani 1 1 d .
O15 O 0.3174(2) 1.37171(16) 0.44389(9) 0.0273(5) Uani 1 1 d .
O16 O 0.42781(19) 1.28667(15) 0.34901(10) 0.0263(5) Uani 1 1 d .
C1 C -0.0946(2) 0.9779(2) 0.07043(12) 0.0123(5) Uani 1 1 d .
C2 C 0.0073(3) 1.0649(2) 0.10500(12) 0.0129(5) Uani 1 1 d .
C3 C 0.1447(3) 1.0434(2) 0.11298(12) 0.0132(5) Uani 1 1 d .
H3 H 0.2153 1.1014 0.1355 0.016 Uiso 1 1 calc R
C4 C 0.1810(3) 0.9388(2) 0.08869(13) 0.0142(5) Uani 1 1 d .
C5 C 0.0794(2) 0.8530(2) 0.05551(12) 0.0134(5) Uani 1 1 d .
H5 H 0.1044 0.7817 0.0388 0.016 Uiso 1 1 calc R
C6 C -0.0592(3) 0.8714(2) 0.04666(12) 0.0128(5) Uani 1 1 d .
C7 C -0.1707(3) 0.77670(19) 0.01452(12) 0.0132(5) Uani 1 1 d .
H7A H -0.1412 0.7247 -0.0244 0.016 Uiso 1 1 calc R
H7B H -0.2566 0.8036 -0.0036 0.016 Uiso 1 1 calc R
C8 C -0.2753(2) 0.76210(19) 0.11748(12) 0.0125(5) Uani 1 1 d .
C9 C -0.2002(2) 0.7181(2) 0.06610(12) 0.0129(5) Uani 1 1 d .
C10 C -0.1432(2) 0.6207(2) 0.06525(12) 0.0137(5) Uani 1 1 d .
H10 H -0.0899 0.5907 0.0317 0.016 Uiso 1 1 calc R
C11 C -0.1640(2) 0.5678(2) 0.11300(13) 0.0140(5) Uani 1 1 d .
C12 C -0.2450(3) 0.6091(2) 0.16131(13) 0.0141(5) Uani 1 1 d .
H12 H -0.2620 0.5705 0.1924 0.017 Uiso 1 1 calc R
C13 C -0.3009(2) 0.7061(2) 0.16429(12) 0.0125(5) Uani 1 1 d .
C14 C -0.3779(2) 0.7563(2) 0.22123(12) 0.0136(5) Uani 1 1 d .
H14A H -0.4163 0.6990 0.2382 0.016 Uiso 1 1 calc R
H14B H -0.4555 0.7922 0.2033 0.016 Uiso 1 1 calc R
C15 C -0.2786(2) 0.9518(2) 0.29313(12) 0.0136(5) Uani 1 1 d .
C16 C -0.2793(2) 0.8390(2) 0.27957(12) 0.0124(5) Uani 1 1 d .
C17 C -0.1794(3) 0.8004(2) 0.32020(12) 0.0139(5) Uani 1 1 d .
H17 H -0.1790 0.7244 0.3126 0.017 Uiso 1 1 calc R
C18 C -0.0802(2) 0.8713(2) 0.37167(12) 0.0133(5) Uani 1 1 d .
C19 C -0.0768(2) 0.9823(2) 0.38245(12) 0.0129(5) Uani 1 1 d .
H19 H -0.0070 1.0302 0.4167 0.015 Uiso 1 1 calc R
C20 C -0.1754(2) 1.0237(2) 0.34316(12) 0.0130(5) Uani 1 1 d .
C21 C -0.1677(3) 1.1460(2) 0.35497(13) 0.0147(5) Uani 1 1 d .
H21A H -0.1429 1.1834 0.4048 0.018 Uiso 1 1 calc R
H21B H -0.2599 1.1651 0.3380 0.018 Uiso 1 1 calc R
C22 C -0.0888(3) 1.1678(2) 0.24810(13) 0.0148(5) Uani 1 1 d .
C23 C -0.0624(3) 1.1867(2) 0.31926(13) 0.0142(5) Uani 1 1 d .
C24 C 0.0641(3) 1.24315(19) 0.35730(13) 0.0148(5) Uani 1 1 d .
H24 H 0.0845 1.2557 0.4055 0.018 Uiso 1 1 calc R
C25 C 0.1601(3) 1.2810(2) 0.32503(13) 0.0146(5) Uani 1 1 d .
C26 C 0.1311(3) 1.26235(19) 0.25429(13) 0.0155(5) Uani 1 1 d .
H26 H 0.1971 1.2884 0.2326 0.019 Uiso 1 1 calc R
C27 C 0.0073(3) 1.20630(19) 0.21511(13) 0.0135(5) Uani 1 1 d .
C28 C -0.0230(3) 1.18014(19) 0.13756(12) 0.0135(5) Uani 1 1 d .
H28A H 0.0349 1.2317 0.1236 0.016 Uiso 1 1 calc R
H28B H -0.1211 1.1879 0.1216 0.016 Uiso 1 1 calc R
N1G N 0.0348(2) 0.80245(19) 0.20734(12) 0.0201(5) Uani 1 1 d .
H1N H -0.035(3) 0.773(2) 0.1762(16) 0.024 Uiso 1 1 d .
N2G N 0.6120(2) 1.0549(2) 0.45646(12) 0.0245(6) Uani 1 1 d .
H2N H 0.685(3) 1.086(3) 0.4869(16) 0.029 Uiso 1 1 d .
N3G N -0.1892(2) 0.43361(19) 0.33245(12) 0.0225(5) Uani 1 1 d .
H3N H -0.235(3) 0.408(2) 0.2903(16) 0.027 Uiso 1 1 d .
N4G N 0.3489(2) 0.5039(2) 0.14041(13) 0.0299(6) Uani 1 1 d .
H4N H 0.308(3) 0.506(3) 0.1789(17) 0.036 Uiso 1 1 d .
C1G C 0.1708(3) 0.9617(2) 0.27529(13) 0.0194(6) Uani 1 1 d .
H1G H 0.1879 1.0386 0.2890 0.023 Uiso 1 1 calc R
C2G C 0.0580(3) 0.9102(2) 0.22621(13) 0.0182(6) Uani 1 1 d .
H2G H -0.0034 0.9512 0.2057 0.022 Uiso 1 1 calc R
C3G C 0.1171(3) 0.7407(2) 0.23462(15) 0.0251(6) Uani 1 1 d .
H3G H 0.0960 0.6641 0.2202 0.030 Uiso 1 1 calc R
C4G C 0.2324(3) 0.7885(2) 0.28357(14) 0.0217(6) Uani 1 1 d .
H4G H 0.2924 0.7450 0.3025 0.026 Uiso 1 1 calc R
C5G C 0.2610(3) 0.9009(2) 0.30533(12) 0.0143(5) Uani 1 1 d .
C6G C 0.3843(3) 0.9548(2) 0.35886(13) 0.0164(6) Uani 1 1 d .
C7G C 0.4055(3) 1.0668(2) 0.38614(16) 0.0294(7) Uani 1 1 d .
H7G H 0.3399 1.1099 0.3708 0.035 Uiso 1 1 calc R
C8G C 0.5202(3) 1.1163(3) 0.43512(16) 0.0318(7) Uani 1 1 d .
H8G H 0.5341 1.1931 0.4535 0.038 Uiso 1 1 calc R
C9G C 0.5965(3) 0.9468(2) 0.43188(14) 0.0233(6) Uani 1 1 d .
H9G H 0.6641 0.9060 0.4483 0.028 Uiso 1 1 calc R
C10G C 0.4832(3) 0.8943(2) 0.38307(14) 0.0211(6) Uani 1 1 d .
H10G H 0.4721 0.8174 0.3658 0.025 Uiso 1 1 calc R
C11G C -0.1777(3) 0.4373(2) 0.44741(15) 0.0251(6) Uani 1 1 d .
H11G H -0.2207 0.4218 0.4818 0.030 Uiso 1 1 calc R
C12G C -0.2490(3) 0.4115(2) 0.38133(14) 0.0253(6) Uani 1 1 d .
H12G H -0.3412 0.3778 0.3700 0.030 Uiso 1 1 calc R
C13G C -0.0605(3) 0.4822(2) 0.34678(15) 0.0251(6) Uani 1 1 d .
H13G H -0.0209 0.4982 0.3115 0.030 Uiso 1 1 calc R
C14G C 0.0146(3) 0.5093(2) 0.41238(14) 0.0237(6) Uani 1 1 d .
H14G H 0.1061 0.5438 0.4221 0.028 Uiso 1 1 calc R
C15G C -0.0412(3) 0.4868(2) 0.46455(13) 0.0182(6) Uani 1 1 d .
C16G C 0.4676(3) 0.5006(2) 0.02983(14) 0.0211(6) Uani 1 1 d .
C17G C 0.3327(3) 0.5829(3) 0.11157(16) 0.0358(8) Uani 1 1 d .
H17G H 0.2802 0.6399 0.1298 0.043 Uiso 1 1 calc R
C18G C 0.3900(3) 0.5837(2) 0.05626(15) 0.0305(7) Uani 1 1 d .
H18G H 0.3770 0.6406 0.0359 0.037 Uiso 1 1 calc R
C19G C 0.4214(3) 0.4220(3) 0.11614(18) 0.0359(8) Uani 1 1 d .
H19G H 0.4309 0.3659 0.1374 0.043 Uiso 1 1 calc R
C20G C 0.4823(3) 0.4182(3) 0.06086(17) 0.0322(7) Uani 1 1 d .
H20G H 0.5339 0.3599 0.0438 0.039 Uiso 1 1 calc R
O1W O 0.2181(2) 0.51610(17) 0.24271(11) 0.0291(5) Uani 1 1 d .
H1A H 0.136(4) 0.487(3) 0.2250(17) 0.035 Uiso 1 1 d .
H1B H 0.249(3) 0.493(3) 0.2775(17) 0.035 Uiso 1 1 d .
O2W O 0.3336(2) 0.68103(19) 0.44765(12) 0.0337(5) Uani 1 1 d .
H2A H 0.265(4) 0.696(3) 0.4224(18) 0.040 Uiso 1 1 d .
H2B H 0.359(3) 0.616(3) 0.4301(17) 0.040 Uiso 1 1 d .
O3W O 0.5379(3) 0.6075(2) 0.32262(14) 0.0534(8) Uani 1 1 d .
H3A H 0.495(4) 0.556(3) 0.328(2) 0.064 Uiso 1 1 d .
H3B H 0.584(4) 0.636(3) 0.361(2) 0.064 Uiso 1 1 d .
O4W O 0.6954(2) 0.7224(2) 0.45104(12) 0.0402(6) Uani 1 1 d .
H4A H 0.691(4) 0.694(3) 0.4828(19) 0.048 Uiso 1 1 d .
H4B H 0.787(4) 0.732(3) 0.4564(18) 0.048 Uiso 1 1 d .
O5W O 0.6780(2) 0.35974(17) 0.20502(11) 0.0260(5) Uani 1 1 d .
H5A H 0.720(3) 0.343(3) 0.1743(17) 0.031 Uiso 1 1 d .
H5B H 0.622(3) 0.308(3) 0.2009(16) 0.031 Uiso 1 1 d .
O6W O 0.6191(2) 0.15658(16) 0.07788(10) 0.0214(4) Uani 1 1 d .
H6A H 0.544(3) 0.117(2) 0.0765(15) 0.026 Uiso 1 1 d .
H6B H 0.614(3) 0.162(2) 0.0406(16) 0.026 Uiso 1 1 d .
O7W O 0.4600(2) 0.22394(18) 0.20865(12) 0.0337(5) Uani 1 1 d .
H7WA H 0.454(4) 0.230(3) 0.2499(19) 0.040 Uiso 1 1 d .
H7WB H 0.458(3) 0.154(3) 0.1884(18) 0.040 Uiso 1 1 d .
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'
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'
N N 0.0061 0.0033 '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_3
O7 S1 O5 113.02(11) .
O7 S1 O6 113.47(11) .
O5 S1 O6 110.98(12) .
O7 S1 C4 106.48(11) .
O5 S1 C4 105.80(11) .
O6 S1 C4 106.45(11) .
O9 S2 O8 115.79(13) .
O9 S2 O10 111.84(12) .
O8 S2 O10 110.91(13) .
O9 S2 C11 106.83(11) .
O8 S2 C11 106.17(12) .
O10 S2 C11 104.40(11) .
O11 S3 O13 112.87(12) .
O11 S3 O12 112.49(11) .
O13 S3 O12 112.25(11) .
O11 S3 C18 106.51(11) .
O13 S3 C18 106.99(11) .
O12 S3 C18 105.08(11) .
O15 S4 O16 113.47(12) .
O15 S4 O14 111.90(12) .
O16 S4 O14 111.53(11) .
O15 S4 C25 106.74(11) .
O16 S4 C25 106.41(11) .
O14 S4 C25 106.23(11) .
C1 O1 H1 113.9(19) .
C8 O2 H2 113(2) .
C15 O3 H3O 115(2) .
C22 O4 H4 115(2) .
O1 C1 C2 124.0(2) .
O1 C1 C6 114.9(2) .
C2 C1 C6 121.0(2) .
C3 C2 C1 118.0(2) .
C3 C2 C28 117.7(2) .
C1 C2 C28 124.2(2) .
C4 C3 C2 121.4(2) .
C4 C3 H3 119.3 .
C2 C3 H3 119.3 .
C5 C4 C3 120.1(2) .
C5 C4 S1 120.91(19) .
C3 C4 S1 118.77(19) .
C4 C5 C6 120.0(2) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C6 C1 119.3(2) .
C5 C6 C7 120.0(2) .
C1 C6 C7 120.6(2) .
C6 C7 C9 111.9(2) .
C6 C7 H7A 109.2 .
C9 C7 H7A 109.2 .
C6 C7 H7B 109.2 .
C9 C7 H7B 109.2 .
H7A C7 H7B 107.9 .
O2 C8 C9 124.1(2) .
O2 C8 C13 115.0(2) .
C9 C8 C13 120.8(2) .
C10 C9 C8 118.4(2) .
C10 C9 C7 119.3(2) .
C8 C9 C7 122.2(2) .
C11 C10 C9 120.6(2) .
C11 C10 H10 119.7 .
C9 C10 H10 119.7 .
C10 C11 C12 120.4(2) .
C10 C11 S2 120.81(19) .
C12 C11 S2 118.74(19) .
C13 C12 C11 120.4(2) .
C13 C12 H12 119.8 .
C11 C12 H12 119.8 .
C12 C13 C8 119.1(2) .
C12 C13 C14 120.3(2) .
C8 C13 C14 120.4(2) .
C13 C14 C16 109.43(19) .
C13 C14 H14A 109.8 .
C16 C14 H14A 109.8 .
C13 C14 H14B 109.8 .
C16 C14 H14B 109.8 .
H14A C14 H14B 108.2 .
O3 C15 C16 123.5(2) .
O3 C15 C20 115.3(2) .
C16 C15 C20 121.2(2) .
C17 C16 C15 117.9(2) .
C17 C16 C14 118.0(2) .
C15 C16 C14 124.1(2) .
C18 C17 C16 121.1(2) .
C18 C17 H17 119.4 .
C16 C17 H17 119.4 .
C19 C18 C17 120.4(2) .
C19 C18 S3 120.79(19) .
C17 C18 S3 118.83(19) .
C18 C19 C20 120.0(2) .
C18 C19 H19 120.0 .
C20 C19 H19 120.0 .
C19 C20 C15 119.2(2) .
C19 C20 C21 119.0(2) .
C15 C20 C21 121.8(2) .
C20 C21 C23 112.85(19) .
C20 C21 H21A 109.0 .
C23 C21 H21A 109.0 .
C20 C21 H21B 109.0 .
C23 C21 H21B 109.0 .
H21A C21 H21B 107.8 .
O4 C22 C23 123.6(2) .
O4 C22 C27 115.0(2) .
C23 C22 C27 121.4(2) .
C24 C23 C22 118.5(2) .
C24 C23 C21 120.3(2) .
C22 C23 C21 121.2(2) .
C25 C24 C23 120.6(2) .
C25 C24 H24 119.7 .
C23 C24 H24 119.7 .
C24 C25 C26 120.0(2) .
C24 C25 S4 121.46(19) .
C26 C25 S4 118.51(19) .
C27 C26 C25 120.9(2) .
C27 C26 H26 119.6 .
C25 C26 H26 119.6 .
C26 C27 C22 118.7(2) .
C26 C27 C28 121.6(2) .
C22 C27 C28 119.6(2) .
C27 C28 C2 109.8(2) .
C27 C28 H28A 109.7 .
C2 C28 H28A 109.7 .
C27 C28 H28B 109.7 .
C2 C28 H28B 109.7 .
H28A C28 H28B 108.2 .
C2G N1G C3G 122.8(2) .
C2G N1G H1N 117(2) .
C3G N1G H1N 120(2) .
C9G N2G C8G 122.4(3) .
C9G N2G H2N 118(2) .
C8G N2G H2N 119(2) .
C13G N3G C12G 121.4(3) .
C13G N3G H3N 121(2) .
C12G N3G H3N 117(2) .
C17G N4G C19G 121.2(3) .
C17G N4G H4N 119.1(19) .
C19G N4G H4N 119.7(19) .
C2G C1G C5G 119.9(2) .
C2G C1G H1G 120.0 .
C5G C1G H1G 120.0 .
N1G C2G C1G 119.7(2) .
N1G C2G H2G 120.2 .
C1G C2G H2G 120.2 .
N1G C3G C4G 119.8(3) .
N1G C3G H3G 120.1 .
C4G C3G H3G 120.1 .
C3G C4G C5G 119.7(3) .
C3G C4G H4G 120.1 .
C5G C4G H4G 120.1 .
C4G C5G C1G 118.1(2) .
C4G C5G C6G 120.8(2) .
C1G C5G C6G 121.0(2) .
C7G C6G C10G 117.6(3) .
C7G C6G C5G 121.1(2) .
C10G C6G C5G 121.2(2) .
C8G C7G C6G 121.0(3) .
C8G C7G H7G 119.5 .
C6G C7G H7G 119.5 .
N2G C8G C7G 119.1(3) .
N2G C8G H8G 120.5 .
C7G C8G H8G 120.5 .
N2G C9G C10G 120.3(3) .
N2G C9G H9G 119.8 .
C10G C9G H9G 119.8 .
C9G C10G C6G 119.6(3) .
C9G C10G H10G 120.2 .
C6G C10G H10G 120.2 .
C12G C11G C15G 120.2(3) .
C12G C11G H11G 119.9 .
C15G C11G H11G 119.9 .
N3G C12G C11G 120.3(3) .
N3G C12G H12G 119.9 .
C11G C12G H12G 119.9 .
N3G C13G C14G 120.1(3) .
N3G C13G H13G 120.0 .
C14G C13G H13G 120.0 .
C13G C14G C15G 120.9(3) .
C13G C14G H14G 119.6 .
C15G C14G H14G 119.6 .
C14G C15G C11G 117.1(3) .
C14G C15G C15G 121.2(3) 2_566
C11G C15G C15G 121.8(3) 2_566
C18G C16G C20G 118.2(3) .
C18G C16G C16G 120.9(3) 2_665
C20G C16G C16G 120.9(3) 2_665
N4G C17G C18G 121.2(3) .
N4G C17G H17G 119.4 .
C18G C17G H17G 119.4 .
C17G C18G C16G 119.5(3) .
C17G C18G H18G 120.3 .
C16G C18G H18G 120.3 .
N4G C19G C20G 120.6(3) .
N4G C19G H19G 119.7 .
C20G C19G H19G 119.7 .
C19G C20G C16G 119.4(3) .
C19G C20G H20G 120.3 .
C16G C20G H20G 120.3 .
H1A O1W H1B 109(3) .
H2A O2W H2B 113(3) .
H3A O3W H3B 102(4) .
H4A O4W H4B 98(3) .
H5A O5W H5B 108(3) .
H6A O6W H6B 105(3) .
H7WA O7W H7WB 106(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O7 1.4486(18) .
S1 O5 1.4571(19) .
S1 O6 1.4622(19) .
S1 C4 1.776(2) .
S2 O9 1.4422(19) .
S2 O8 1.450(2) .
S2 O10 1.4675(19) .
S2 C11 1.778(2) .
S3 O11 1.4539(19) .
S3 O13 1.4548(19) .
S3 O12 1.4657(19) .
S3 C18 1.774(3) .
S4 O15 1.4433(19) .
S4 O16 1.4573(19) .
S4 O14 1.4662(19) .
S4 C25 1.781(3) .
O1 C1 1.371(3) .
O1 H1 0.87(3) .
O2 C8 1.353(3) .
O2 H2 0.80(3) .
O3 C15 1.373(3) .
O3 H3O 0.78(3) .
O4 C22 1.358(3) .
O4 H4 0.85(3) .
C1 C2 1.405(4) .
C1 C6 1.408(3) .
C2 C3 1.392(3) .
C2 C28 1.518(3) .
C3 C4 1.390(3) .
C3 H3 0.9500 .
C4 C5 1.389(4) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.518(3) .
C7 C9 1.530(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.405(3) .
C8 C13 1.411(3) .
C9 C10 1.402(3) .
C10 C11 1.388(4) .
C10 H10 0.9500 .
C11 C12 1.392(3) .
C12 C13 1.386(3) .
C12 H12 0.9500 .
C13 C14 1.520(3) .
C14 C16 1.520(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.404(3) .
C15 C20 1.405(4) .
C16 C17 1.393(4) .
C17 C18 1.391(4) .
C17 H17 0.9500 .
C18 C19 1.386(3) .
C19 C20 1.390(4) .
C19 H19 0.9500 .
C20 C21 1.525(3) .
C21 C23 1.526(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.401(4) .
C22 C27 1.407(3) .
C23 C24 1.400(4) .
C24 C25 1.392(4) .
C24 H24 0.9500 .
C25 C26 1.393(4) .
C26 C27 1.385(4) .
C26 H26 0.9500 .
C27 C28 1.518(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
N1G C2G 1.332(3) .
N1G C3G 1.337(4) .
N1G H1N 0.85(3) .
N2G C9G 1.336(4) .
N2G C8G 1.336(4) .
N2G H2N 0.87(3) .
N3G C13G 1.335(4) .
N3G C12G 1.344(4) .
N3G H3N 0.87(3) .
N4G C17G 1.325(4) .
N4G C19G 1.336(4) .
N4G H4N 0.95(3) .
C1G C2G 1.369(4) .
C1G C5G 1.402(4) .
C1G H1G 0.9500 .
C2G H2G 0.9500 .
C3G C4G 1.374(4) .
C3G H3G 0.9500 .
C4G C5G 1.391(4) .
C4G H4G 0.9500 .
C5G C6G 1.488(4) .
C6G C7G 1.387(4) .
C6G C10G 1.398(4) .
C7G C8G 1.375(4) .
C7G H7G 0.9500 .
C8G H8G 0.9500 .
C9G C10G 1.373(4) .
C9G H9G 0.9500 .
C10G H10G 0.9500 .
C11G C12G 1.369(4) .
C11G C15G 1.405(4) .
C11G H11G 0.9500 .
C12G H12G 0.9500 .
C13G C14G 1.373(4) .
C13G H13G 0.9500 .
C14G C15G 1.385(4) .
C14G H14G 0.9500 .
C15G C15G 1.490(5) 2_566
C16G C18G 1.392(4) .
C16G C20G 1.394(4) .
C16G C16G 1.481(6) 2_665
C17G C18G 1.364(4) .
C17G H17G 0.9500 .
C18G H18G 0.9500 .
C19G C20G 1.371(4) .
C19G H19G 0.9500 .
C20G H20G 0.9500 .
O1W H1A 0.85(3) .
O1W H1B 0.87(3) .
O2W H2A 0.85(4) .
O2W H2B 0.88(4) .
O3W H3A 0.81(4) .
O3W H3B 0.82(4) .
O4W H4A 0.85(4) .
O4W H4B 0.89(4) .
O5W H5A 0.80(3) .
O5W H5B 0.82(3) .
O6W H6A 0.87(3) .
O6W H6B 0.79(3) .
O7W H7WA 0.85(4) .
O7W H7WB 0.88(4) .
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
O1 H1 O6W 0.87(3) 1.87(3) 2.660(3) 151(3) 1_465
O2 H2 O1 0.80(3) 1.92(3) 2.690(2) 161(3) .
O3 H3O O5 0.78(3) 2.05(3) 2.799(3) 161(3) 1_455
O4 H4 O3 0.85(3) 1.89(3) 2.728(3) 167(3) .
N2G H2N O12 0.87(3) 1.80(3) 2.633(3) 159(3) 2_676
N3G H3N O5W 0.87(3) 1.75(3) 2.622(3) 178(3) 1_455
N4G H4N O1W 0.95(3) 1.69(3) 2.634(3) 173(3) .
O1W H1A O10 0.85(3) 1.84(4) 2.674(3) 168(3) .
O1W H1B O14 0.87(3) 1.87(4) 2.735(3) 174(3) 1_545
O2W H2A O11 0.85(4) 2.01(4) 2.844(3) 166(3) .
O2W H2B O14 0.88(4) 2.18(4) 2.992(3) 153(3) 1_545
O3W H3A O14 0.81(4) 2.26(4) 3.045(3) 161(4) 1_545
O3W H3B O4W 0.82(4) 1.98(4) 2.797(4) 172(4) .
O4W H4A O15 0.85(4) 1.95(4) 2.796(3) 179(4) 2_676
O4W H4B O13 0.89(4) 1.93(4) 2.791(3) 162(3) 1_655
O5W H5A O8 0.80(3) 2.31(3) 3.062(3) 156(3) 1_655
O5W H5A O10 0.80(3) 2.57(3) 3.035(3) 118(3) 1_655
O5W H5B O7W 0.82(3) 1.94(3) 2.731(3) 161(3) .
O6W H6A O6 0.87(3) 1.99(3) 2.782(3) 151(3) 1_545
O6W H6B O7 0.79(3) 1.96(3) 2.743(3) 174(3) 2_665
O7W H7WA O16 0.85(4) 2.04(4) 2.866(3) 164(3) 1_545
O7W H7WB O6 0.88(4) 1.99(4) 2.823(3) 158(3) 1_545
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
O1 C1 C2 C3 -179.2(2) . .
C6 C1 C2 C3 2.2(3) . .
O1 C1 C2 C28 4.2(4) . .
C6 C1 C2 C28 -174.5(2) . .
C1 C2 C3 C4 -1.1(3) . .
C28 C2 C3 C4 175.8(2) . .
C2 C3 C4 C5 0.1(4) . .
C2 C3 C4 S1 -175.20(18) . .
O7 S1 C4 C5 33.8(2) . .
O5 S1 C4 C5 -86.7(2) . .
O6 S1 C4 C5 155.2(2) . .
O7 S1 C4 C3 -150.93(19) . .
O5 S1 C4 C3 88.6(2) . .
O6 S1 C4 C3 -29.6(2) . .
C3 C4 C5 C6 -0.2(4) . .
S1 C4 C5 C6 175.02(18) . .
C4 C5 C6 C1 1.2(3) . .
C4 C5 C6 C7 -176.1(2) . .
O1 C1 C6 C5 178.9(2) . .
C2 C1 C6 C5 -2.3(3) . .
O1 C1 C6 C7 -3.8(3) . .
C2 C1 C6 C7 175.0(2) . .
C5 C6 C7 C9 79.9(3) . .
C1 C6 C7 C9 -97.4(3) . .
O2 C8 C9 C10 173.4(2) . .
C13 C8 C9 C10 -4.2(4) . .
O2 C8 C9 C7 -2.4(4) . .
C13 C8 C9 C7 180.0(2) . .
C6 C7 C9 C10 -100.8(3) . .
C6 C7 C9 C8 75.0(3) . .
C8 C9 C10 C11 1.7(4) . .
C7 C9 C10 C11 177.7(2) . .
C9 C10 C11 C12 1.8(4) . .
C9 C10 C11 S2 -178.38(19) . .
O9 S2 C11 C10 23.9(2) . .
O8 S2 C11 C10 -100.2(2) . .
O10 S2 C11 C10 142.5(2) . .
O9 S2 C11 C12 -156.2(2) . .
O8 S2 C11 C12 79.6(2) . .
O10 S2 C11 C12 -37.6(2) . .
C10 C11 C12 C13 -2.9(4) . .
S2 C11 C12 C13 177.30(19) . .
C11 C12 C13 C8 0.4(4) . .
C11 C12 C13 C14 -174.2(2) . .
O2 C8 C13 C12 -174.7(2) . .
C9 C8 C13 C12 3.2(4) . .
O2 C8 C13 C14 -0.1(3) . .
C9 C8 C13 C14 177.8(2) . .
C12 C13 C14 C16 94.8(3) . .
C8 C13 C14 C16 -79.8(3) . .
O3 C15 C16 C17 -175.9(2) . .
C20 C15 C16 C17 3.9(3) . .
O3 C15 C16 C14 7.1(4) . .
C20 C15 C16 C14 -173.1(2) . .
C13 C14 C16 C17 -72.1(3) . .
C13 C14 C16 C15 104.8(3) . .
C15 C16 C17 C18 -1.3(3) . .
C14 C16 C17 C18 175.9(2) . .
C16 C17 C18 C19 -1.6(4) . .
C16 C17 C18 S3 178.26(18) . .
O11 S3 C18 C19 -142.51(19) . .
O13 S3 C18 C19 96.5(2) . .
O12 S3 C18 C19 -23.0(2) . .
O11 S3 C18 C17 37.6(2) . .
O13 S3 C18 C17 -83.3(2) . .
O12 S3 C18 C17 157.16(19) . .
C17 C18 C19 C20 2.0(3) . .
S3 C18 C19 C20 -177.87(18) . .
C18 C19 C20 C15 0.5(3) . .
C18 C19 C20 C21 -178.7(2) . .
O3 C15 C20 C19 176.3(2) . .
C16 C15 C20 C19 -3.5(3) . .
O3 C15 C20 C21 -4.5(3) . .
C16 C15 C20 C21 175.7(2) . .
C19 C20 C21 C23 80.7(3) . .
C15 C20 C21 C23 -98.6(3) . .
O4 C22 C23 C24 178.0(2) . .
C27 C22 C23 C24 -1.4(4) . .
O4 C22 C23 C21 -1.4(4) . .
C27 C22 C23 C21 179.2(2) . .
C20 C21 C23 C24 -105.4(3) . .
C20 C21 C23 C22 74.0(3) . .
C22 C23 C24 C25 1.0(4) . .
C21 C23 C24 C25 -179.6(2) . .
C23 C24 C25 C26 -0.3(4) . .
C23 C24 C25 S4 179.58(19) . .
O15 S4 C25 C24 -6.1(2) . .
O16 S4 C25 C24 115.4(2) . .
O14 S4 C25 C24 -125.7(2) . .
O15 S4 C25 C26 173.8(2) . .
O16 S4 C25 C26 -64.7(2) . .
O14 S4 C25 C26 54.2(2) . .
C24 C25 C26 C27 0.0(4) . .
S4 C25 C26 C27 -179.91(18) . .
C25 C26 C27 C22 -0.4(4) . .
C25 C26 C27 C28 -176.8(2) . .
O4 C22 C27 C26 -178.3(2) . .
C23 C22 C27 C26 1.1(4) . .
O4 C22 C27 C28 -1.8(3) . .
C23 C22 C27 C28 177.6(2) . .
C26 C27 C28 C2 97.6(3) . .
C22 C27 C28 C2 -78.8(3) . .
C3 C2 C28 C27 -69.1(3) . .
C1 C2 C28 C27 107.5(3) . .
C3G N1G C2G C1G 0.3(4) . .
C5G C1G C2G N1G 0.0(4) . .
C2G N1G C3G C4G -1.0(4) . .
N1G C3G C4G C5G 1.3(4) . .
C3G C4G C5G C1G -0.9(4) . .
C3G C4G C5G C6G 179.3(2) . .
C2G C1G C5G C4G 0.3(4) . .
C2G C1G C5G C6G -179.9(2) . .
C4G C5G C6G C7G -173.0(3) . .
C1G C5G C6G C7G 7.2(4) . .
C4G C5G C6G C10G 7.5(4) . .
C1G C5G C6G C10G -172.3(2) . .
C10G C6G C7G C8G 0.2(4) . .
C5G C6G C7G C8G -179.4(3) . .
C9G N2G C8G C7G 0.0(4) . .
C6G C7G C8G N2G 0.0(5) . .
C8G N2G C9G C10G -0.2(4) . .
N2G C9G C10G C6G 0.3(4) . .
C7G C6G C10G C9G -0.3(4) . .
C5G C6G C10G C9G 179.2(2) . .
C13G N3G C12G C11G -0.9(4) . .
C15G C11G C12G N3G -0.3(4) . .
C12G N3G C13G C14G 1.1(4) . .
N3G C13G C14G C15G 0.0(4) . .
C13G C14G C15G C11G -1.1(4) . .
C13G C14G C15G C15G 178.3(3) . 2_566
C12G C11G C15G C14G 1.2(4) . .
C12G C11G C15G C15G -178.2(3) . 2_566
C19G N4G C17G C18G -0.3(5) . .
N4G C17G C18G C16G -0.4(5) . .
C20G C16G C18G C17G 0.8(4) . .
C16G C16G C18G C17G -179.5(3) 2_665 .
C17G N4G C19G C20G 0.6(5) . .
N4G C19G C20G C16G -0.1(5) . .
C18G C16G C20G C19G -0.6(4) . .
C16G C16G C20G C19G 179.8(3) 2_665 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144819
