##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
25-Decyloxy-26,27,28-trihydroxy-5,11,17-tris(4-nitrophenyldiazenyl)-2,8,14,20-
thiacalix[4]arene toluene hemisolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C52 H45 N9 O10 S4 , 0.5C7 H8'
_chemical_formula_sum     'C55.50 H49 N9 O10 S4'
_chemical_formula_iupac     'C52 H45 N9 O10 S4 , 0.5C7 H8'
_chemical_formula_weight     1130.28
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     14.0437(10)
_cell_length_b     14.6038(11)
_cell_length_c     16.0762(12)
_cell_angle_alpha     69.893(6)
_cell_angle_beta     65.769(5)
_cell_angle_gamma     76.226(6)
_cell_volume     2805.2(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     20364
_cell_measurement_theta_min     3.5
_cell_measurement_theta_max     25.7
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.26
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.338
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1178
_exptl_absorpt_coefficient_mu     0.235
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.9314
_exptl_absorpt_correction_T_max     0.9646
_exptl_special_details
;
¹H NMR (400 MHz, CDCl₃, δ, p.p.m.): 0.89 (t, 3H, J = 7.1 Hz, CH₃),
1.21--1.43 [m, 10H, (CH₂)₅-CH₃], 1.49 [m, 2H, CH₂-(CH₂)₅-CH₃],
1.65 [m, 2H, CH₂-(CH₂)₆-CH₃], 2.18 [m, 2H, CH₂-(CH₂)₇-CH₃],
4.40 (t, 2H, J = 6.9 Hz, O-CH₂), 7.01 (t, 1H, J = 7.8 Hz, H-arom.), 7.47
(br s, 1H, OH), 7.67 (d, 2H, J = 7.7 Hz, H-arom.), 7.90 (d, 2H, J = 9.0 Hz,
H-arom.), 8.03 (d, 4H, J = 9.0 Hz, H-arom.), 8.18 (s, 2H, H-arom.), 8.39 (m,
10H, H-arom.), 8.68 (br s, 2H, OH);
¹³C NMR (100 MHz, CDCl₃, δ, p.p.m.): 14.28 (CH₃), 22.85 (CH₂-CH₃),
25.81 (CH₂-CH₂-CH₃), 29.49 (CH₂-(CH₂)₂-CH₃), 29.54
[CH₂-(CH₂)₃-CH₃], 29.73 [CH₂-(CH₂)₄-CH₃], 29.79
[CH₂-(CH₂)₅-CH₃], 29.86 [CH₂-(CH₂)₆-CH₃], 32.07
[CH₂-(CH₂)₇-CH₃], 79.58 (O-CH₂), 121.20, 122.08 123.35, 123.46,
124.88, 124.97, 127.00, 127.92, 132.54, 133.75, 133.86, 139.76, 145.81, 146.36,
148.79, 148.85, 155.56, 155.68, 159.94, 161.27, 161.97 (all C-arom.).
MS (FD) m/z = 1083.3 ([M]⁺).
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDSII two-circle'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     46855
_diffrn_reflns_av_R_equivalents     0.0728
_diffrn_reflns_av_sigmaI/netI     0.0959
_diffrn_reflns_theta_min     3.46
_diffrn_reflns_theta_max     25.68
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     10524
_reflns_number_gt     6244
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1321
_refine_ls_R_factor_gt     0.0769
_refine_ls_wR_factor_gt     0.1854
_refine_ls_wR_factor_ref     0.2117
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.007
_refine_ls_number_reflns     10524
_refine_ls_number_parameters     701
_refine_ls_number_restraints     27
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                'calc w = 1/[σ²(Fo²)+(0.116P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.670
_refine_diff_density_min     -0.649
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'X-AREA (Stoe & Cie, 2001)'
_computing_cell_refinement     'X-AREA'
_computing_data_reduction     'X-AREA'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material     SHELXL97
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_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S1 0.36645(11) 0.29058(9) 0.73566(9) 0.0454(3) Uani d . 1 . .
    C C11 0.4608(4) 0.3350(3) 0.6189(3) 0.0430(12) Uani d . 1 . .
    C C12 0.5687(4) 0.3186(3) 0.6038(3) 0.0434(12) Uani d . 1 . .
    C C13 0.6439(4) 0.3463(4) 0.5118(3) 0.0455(13) Uani d . 1 . .
    C C14 0.6088(5) 0.3919(4) 0.4358(3) 0.0507(14) Uani d . 1 . .
    H H14 0.6587 0.4096 0.3730 0.061 Uiso calc R 1 . .
    C C15 0.5027(4) 0.4117(4) 0.4505(3) 0.0473(13) Uani d . 1 . .
    H H15 0.4805 0.4459 0.3983 0.057 Uiso calc R 1 . .
    C C16 0.4284(4) 0.3820(3) 0.5412(3) 0.0429(12) Uani d . 1 . .
    H H16 0.3557 0.3936 0.5505 0.051 Uiso calc R 1 . .
    O O12 0.6006(3) 0.2778(2) 0.6819(2) 0.0446(9) Uani d . 1 . .
    C C101 0.6190(5) 0.1701(4) 0.7106(4) 0.0578(16) Uani d D 1 A .
    H H10A 0.6753 0.1465 0.6580 0.069 Uiso calc R 1 . .
    H H10B 0.5542 0.1417 0.7267 0.069 Uiso calc R 1 . .
    C C102 0.6507(7) 0.1394(4) 0.7956(5) 0.086(2) Uani d D 1 . .
    H H101 0.6056 0.1791 0.8398 0.103 Uiso calc PR 0.742(9) A 1
    H H102 0.7244 0.1517 0.7751 0.103 Uiso calc PR 0.742(9) A 1
    H H103 0.5872 0.1340 0.8541 0.103 Uiso calc PR 0.258(9) A 2
    H H104 0.6902 0.1898 0.7914 0.103 Uiso calc PR 0.258(9) A 2
    C C103 0.6402(8) 0.0289(6) 0.8477(6) 0.068(2) Uiso d PD 0.742(9) A 1
    H H10C 0.5727 0.0139 0.8526 0.082 Uiso calc PR 0.742(9) A 1
    H H10D 0.6974 -0.0105 0.8089 0.082 Uiso calc PR 0.742(9) A 1
    C C104 0.6447(7) -0.0026(7) 0.9476(6) 0.070(3) Uiso d PD 0.742(9) A 1
    H H10E 0.5956 0.0442 0.9826 0.084 Uiso calc PR 0.742(9) A 1
    H H10F 0.6192 -0.0679 0.9814 0.084 Uiso calc PR 0.742(9) A 1
    C C113 0.7208(17) 0.0386(11) 0.8008(17) 0.059(6) Uiso d PD 0.258(9) A 2
    H H11A 0.6721 -0.0121 0.8283 0.071 Uiso calc PR 0.258(9) A 2
    H H11B 0.7619 0.0372 0.7343 0.071 Uiso calc PR 0.258(9) A 2
    C C114 0.799(2) 0.002(2) 0.8529(17) 0.077(8) Uiso d PD 0.258(9) A 2
    H H11C 0.8357 -0.0625 0.8430 0.092 Uiso calc PR 0.258(9) A 2
    H H11D 0.8527 0.0483 0.8241 0.092 Uiso calc PR 0.258(9) A 2
    C C105 0.7529(6) -0.0081(5) 0.9511(5) 0.079(2) Uani d D 1 . .
    H H113 0.7747 0.0589 0.9256 0.095 Uiso calc PR 0.742(9) A 1
    H H114 0.8045 -0.0482 0.9098 0.095 Uiso calc PR 0.742(9) A 1
    H H115 0.7072 -0.0616 0.9814 0.095 Uiso calc PR 0.258(9) A 2
    H H116 0.7077 0.0534 0.9613 0.095 Uiso calc PR 0.258(9) A 2
    C C106 0.7552(7) -0.0522(6) 1.0514(6) 0.064(2) Uiso d PD 0.742(9) A 1
    H H10G 0.7008 -0.0136 1.0927 0.076 Uiso calc PR 0.742(9) A 1
    H H10H 0.7353 -0.1197 1.0754 0.076 Uiso calc PR 0.742(9) A 1
    C C107 0.8586(8) -0.0567(7) 1.0617(7) 0.075(3) Uiso d PD 0.742(9) A 1
    H H10I 0.9143 -0.0894 1.0156 0.090 Uiso calc PR 0.742(9) A 1
    H H10J 0.8749 0.0114 1.0437 0.090 Uiso calc PR 0.742(9) A 1
    C C116 0.834(2) -0.0306(19) 1.0011(17) 0.070(7) Uiso d PD 0.258(9) A 2
    H H11E 0.8886 -0.0823 0.9781 0.084 Uiso calc PR 0.258(9) A 2
    H H11F 0.8683 0.0292 0.9804 0.084 Uiso calc PR 0.258(9) A 2
    C C117 0.792(2) -0.063(2) 1.1067(19) 0.078(8) Uiso d PD 0.258(9) A 2
    H H11G 0.7512 -0.0051 1.1290 0.093 Uiso calc PR 0.258(9) A 2
    H H11H 0.7413 -0.1105 1.1268 0.093 Uiso calc PR 0.258(9) A 2
    C C108 0.8649(9) -0.1085(10) 1.1584(7) 0.133(4) Uani d D 1 . .
    H H105 0.8617 -0.1787 1.1685 0.160 Uiso calc PR 0.742(9) A 1
    H H106 0.9369 -0.1037 1.1518 0.160 Uiso calc PR 0.742(9) A 1
    H H107 0.8830 -0.1798 1.1651 0.160 Uiso calc PR 0.258(9) A 2
    H H108 0.9299 -0.0760 1.1289 0.160 Uiso calc PR 0.258(9) A 2
    C C109 0.8001(13) -0.0887(9) 1.2428(10) 0.167(5) Uani d D 1 A .
    H H109 0.7373 -0.1243 1.2713 0.201 Uiso calc PR 0.56(3) B 1
    H H110 0.7765 -0.0175 1.2320 0.201 Uiso calc PR 0.56(3) B 1
    H H111 0.7279 -0.0757 1.2422 0.201 Uiso calc PR 0.44(3) B 2
    H H112 0.8178 -0.0259 1.2403 0.201 Uiso calc PR 0.44(3) B 2
    C C110 0.864(3) -0.123(3) 1.311(2) 0.205(14) Uiso d PD 0.56(3) A 1
    H H11I 0.8192 -0.1083 1.3719 0.308 Uiso calc PR 0.56(3) B 1
    H H11J 0.9261 -0.0879 1.2823 0.308 Uiso calc PR 0.56(3) B 1
    H H11K 0.8853 -0.1937 1.3228 0.308 Uiso calc PR 0.56(3) B 1
    C C111 0.7937(17) -0.1586(14) 1.3411(13) 0.085(8) Uiso d PD 0.44(3) A 2
    H H11L 0.7423 -0.1287 1.3905 0.127 Uiso calc PR 0.44(3) B 2
    H H11M 0.8628 -0.1707 1.3467 0.127 Uiso calc PR 0.44(3) B 2
    H H11N 0.7719 -0.2208 1.3486 0.127 Uiso calc PR 0.44(3) B 2
    S S2 0.78218(12) 0.31678(12) 0.49159(10) 0.0641(5) Uani d . 1 . .
    C C21 0.8228(4) 0.4270(4) 0.4840(3) 0.0509(14) Uani d . 1 . .
    C C22 0.7975(4) 0.4574(4) 0.5664(3) 0.0442(13) Uani d . 1 . .
    C C23 0.8398(3) 0.5393(4) 0.5588(3) 0.0433(12) Uani d . 1 . .
    C C24 0.9082(4) 0.5885(4) 0.4719(4) 0.0560(15) Uani d . 1 . .
    H H24 0.9375 0.6423 0.4689 0.067 Uiso calc R 1 . .
    C C25 0.9348(4) 0.5628(5) 0.3909(4) 0.0614(17) Uani d . 1 . .
    C C26 0.8930(4) 0.4829(6) 0.3964(3) 0.068(2) Uani d . 1 . .
    H H26 0.9114 0.4643 0.3401 0.082 Uiso calc R 1 . .
    O O22 0.7326(3) 0.4104(3) 0.6524(2) 0.0440(8) Uani d . 1 . .
    H H22 0.721(4) 0.361(4) 0.650(4) 0.037(16) Uiso d . 1 . .
    N N21 1.0186(4) 0.6297(3) 0.3001(4) 0.0596(13) Uani d . 1 . .
    N N22 1.0036(5) 0.6108(5) 0.2450(6) 0.107(3) Uani d . 1 . .
    C C201 1.0880(5) 0.6754(4) 0.1542(5) 0.075(2) Uani d . 1 . .
    C C202 1.1847(4) 0.6936(4) 0.1455(4) 0.0585(15) Uani d . 1 . .
    H H202 1.2049 0.6737 0.1993 0.070 Uiso calc R 1 . .
    C C203 1.2513(4) 0.7414(4) 0.0568(3) 0.0490(12) Uani d . 1 . .
    H H203 1.3182 0.7554 0.0477 0.059 Uiso calc R 1 . .
    C C204 1.2155(4) 0.7676(3) -0.0176(3) 0.0453(12) Uani d . 1 . .
    C C205 1.1214(5) 0.7475(4) -0.0093(5) 0.0627(16) Uani d . 1 . .
    H H205 1.1014 0.7666 -0.0632 0.075 Uiso calc R 1 . .
    C C206 1.0578(6) 0.7006(5) 0.0759(6) 0.077(2) Uani d . 1 . .
    H H206 0.9926 0.6845 0.0830 0.093 Uiso calc R 1 . .
    N N23 1.2838(5) 0.8176(4) -0.1124(3) 0.0685(15) Uani d . 1 . .
    O O232 1.2555(5) 0.8345(4) -0.1803(3) 0.115(2) Uani d . 1 . .
    O O231 1.3659(4) 0.8399(4) -0.1210(4) 0.0949(17) Uani d . 1 . .
    S S3 0.81142(9) 0.57552(10) 0.66244(9) 0.0433(3) Uani d . 1 . .
    C C31 0.6765(3) 0.6228(3) 0.6835(3) 0.0342(10) Uani d . 1 . .
    C C32 0.5965(3) 0.5793(3) 0.7661(3) 0.0286(9) Uani d . 1 . .
    C C33 0.4907(3) 0.6203(3) 0.7816(3) 0.0267(8) Uani d . 1 . .
    C C34 0.4657(3) 0.6998(3) 0.7139(3) 0.0281(9) Uani d . 1 . .
    H H34 0.3945 0.7269 0.7248 0.034 Uiso calc R 1 . .
    C C35 0.5451(3) 0.7407(3) 0.6291(3) 0.0306(9) Uani d . 1 . .
    C C36 0.6492(3) 0.7038(3) 0.6154(3) 0.0353(10) Uani d . 1 . .
    H H36 0.7030 0.7335 0.5591 0.042 Uiso calc R 1 . .
    O O32 0.6231(2) 0.4986(2) 0.8299(2) 0.0331(7) Uani d . 1 . .
    H H32 0.568(5) 0.471(4) 0.873(4) 0.062(18) Uiso d . 1 . .
    N N31 0.5255(3) 0.8196(3) 0.5525(2) 0.0350(8) Uani d . 1 . .
    N N32 0.4299(3) 0.8410(3) 0.5640(3) 0.0357(8) Uani d . 1 . .
    C C301 0.4101(4) 0.9195(3) 0.4875(3) 0.0354(10) Uani d . 1 . .
    C C302 0.4872(4) 0.9606(3) 0.4024(3) 0.0406(11) Uani d . 1 . .
    H H302 0.5593 0.9374 0.3915 0.049 Uiso calc R 1 . .
    C C303 0.4581(4) 1.0359(3) 0.3332(3) 0.0456(12) Uani d . 1 . .
    H H303 0.5097 1.0649 0.2747 0.055 Uiso calc R 1 . .
    C C304 0.3529(4) 1.0677(3) 0.3510(3) 0.0409(11) Uani d . 1 . .
    C C305 0.2743(4) 1.0285(4) 0.4339(4) 0.0484(12) Uani d . 1 . .
    H H305 0.2025 1.0523 0.4438 0.058 Uiso calc R 1 . .
    C C306 0.3037(4) 0.9521(4) 0.5036(3) 0.0462(12) Uani d . 1 . .
    H H306 0.2515 0.9227 0.5615 0.055 Uiso calc R 1 . .
    N N33 0.3219(4) 1.1491(3) 0.2766(3) 0.0515(11) Uani d . 1 . .
    O O331 0.2292(4) 1.1777(3) 0.2929(3) 0.0829(14) Uani d . 1 . .
    O O332 0.3918(4) 1.1830(3) 0.2043(3) 0.0754(13) Uani d . 1 . .
    S S4 0.39035(8) 0.56824(7) 0.89036(7) 0.0280(2) Uani d . 1 . .
    C C41 0.3224(3) 0.5179(3) 0.8464(3) 0.0287(9) Uani d . 1 . .
    C C42 0.3700(3) 0.4391(3) 0.8053(3) 0.0307(9) Uani d . 1 . .
    C C43 0.3125(4) 0.3984(3) 0.7768(3) 0.0335(10) Uani d . 1 . .
    C C44 0.2065(4) 0.4345(3) 0.7916(3) 0.0355(10) Uani d . 1 . .
    H H44 0.1672 0.4070 0.7720 0.043 Uiso calc R 1 . .
    C C45 0.1579(3) 0.5102(3) 0.8348(3) 0.0337(10) Uani d . 1 . .
    C C46 0.2174(3) 0.5524(3) 0.8610(3) 0.0317(9) Uani d . 1 . .
    H H46 0.1855 0.6051 0.8889 0.038 Uiso calc R 1 . .
    O O42 0.4723(2) 0.4070(2) 0.7961(2) 0.0353(7) Uani d . 1 . .
    H H42 0.489(4) 0.362(4) 0.775(4) 0.044(15) Uiso d . 1 . .
    N N41 0.0495(3) 0.5384(3) 0.8497(3) 0.0385(9) Uani d . 1 . .
    N N42 0.0070(3) 0.6050(3) 0.8911(3) 0.0385(9) Uani d . 1 . .
    C C401 -0.1035(3) 0.6277(3) 0.9081(3) 0.0352(10) Uani d . 1 . .
    C C402 -0.1554(4) 0.7006(4) 0.9553(4) 0.0435(11) Uani d . 1 . .
    H H402 -0.1166 0.7335 0.9705 0.052 Uiso calc R 1 . .
    C C403 -0.2642(4) 0.7248(4) 0.9801(3) 0.0433(11) Uani d . 1 . .
    H H403 -0.3003 0.7736 1.0125 0.052 Uiso calc R 1 . .
    C C404 -0.3174(3) 0.6759(3) 0.9561(3) 0.0352(10) Uani d . 1 . .
    C C405 -0.2674(3) 0.6042(3) 0.9079(3) 0.0353(10) Uani d . 1 . .
    H H405 -0.3064 0.5720 0.8923 0.042 Uiso calc R 1 . .
    C C406 -0.1599(4) 0.5810(3) 0.8835(3) 0.0373(10) Uani d . 1 . .
    H H406 -0.1242 0.5332 0.8498 0.045 Uiso calc R 1 . .
    N N43 -0.4328(3) 0.6984(3) 0.9847(3) 0.0424(10) Uani d . 1 . .
    O O431 -0.4754(3) 0.7675(3) 1.0196(3) 0.0577(10) Uani d . 1 . .
    O O432 -0.4822(3) 0.6460(3) 0.9747(2) 0.0469(8) Uani d . 1 . .
    C C51 0.9878(13) 0.0858(13) 0.4586(11) 0.197(6) Uiso d D 1 . .
    H H51 0.9786 0.1526 0.4241 0.237 Uiso calc R 1 . .
    C C52 0.9706(17) 0.0794(18) 0.5551(14) 0.260(9) Uiso d D 1 D .
    H H52 0.9530 0.1327 0.5818 0.312 Uiso calc R 1 . .
    C C53 0.9851(14) -0.0225(14) 0.6032(14) 0.199(6) Uiso d D 1 . .
    H H53A 0.9778 -0.0465 0.6681 0.239 Uiso calc PR 0.50 C 1
    C C54 1.005(4) -0.091(3) 0.700(3) 0.31(2) Uiso d PD 0.50 D 2
    H H54A 1.0124 -0.1601 0.7028 0.459 Uiso calc PR 0.50 D 2
    H H54B 0.9460 -0.0772 0.7551 0.459 Uiso calc PR 0.50 D 2
    H H54C 1.0701 -0.0760 0.6994 0.459 Uiso calc PR 0.50 D 2
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1 C43 . 1.797(4) ?
    S1 C11 . 1.797(5) ?
    C11 C16 . 1.403(6) ?
    C11 C12 . 1.406(7) ?
    C12 O12 . 1.398(5) ?
    C12 C13 . 1.406(7) ?
    C13 C14 . 1.399(6) ?
    C13 S2 . 1.800(5) ?
    C14 C15 . 1.383(8) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.392(7) ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    O12 C101 . 1.470(6) ?
    C101 C102 . 1.500(7) ?
    C101 H10A . 0.9900 ?
    C101 H10B . 0.9900 ?
    C102 C103 . 1.553(10) ?
    C102 C113 . 1.561(9) ?
    C102 H101 . 0.9900 ?
    C102 H102 . 0.9900 ?
    C102 H103 . 0.9900 ?
    C102 H104 . 0.9900 ?
    C103 C104 . 1.535(12) ?
    C103 H10C . 0.9900 ?
    C103 H10D . 0.9900 ?
    C104 C105 . 1.527(11) ?
    C104 H10E . 0.9900 ?
    C104 H10F . 0.9900 ?
    C113 C114 . 1.54(3) ?
    C113 H11A . 0.9900 ?
    C113 H11B . 0.9900 ?
    C114 C105 . 1.41(2) ?
    C114 H11C . 0.9900 ?
    C114 H11D . 0.9900 ?
    C105 C106 . 1.527(10) ?
    C105 C116 . 1.56(2) ?
    C105 H113 . 0.9900 ?
    C105 H114 . 0.9900 ?
    C105 H115 . 0.9900 ?
    C105 H116 . 0.9900 ?
    C106 C107 . 1.512(13) ?
    C106 H10G . 0.9900 ?
    C106 H10H . 0.9900 ?
    C107 C108 . 1.505(13) ?
    C107 H10I . 0.9900 ?
    C107 H10J . 0.9900 ?
    C116 C117 . 1.49(3) ?
    C116 H11E . 0.9900 ?
    C116 H11F . 0.9900 ?
    C117 C108 . 1.48(3) ?
    C117 H11G . 0.9900 ?
    C117 H11H . 0.9900 ?
    C108 C109 . 1.373(14) ?
    C108 H105 . 0.9900 ?
    C108 H106 . 0.9900 ?
    C108 H107 . 0.9900 ?
    C108 H108 . 0.9900 ?
    C109 C111 . 1.54(2) ?
    C109 C110 . 1.575(10) ?
    C109 H109 . 0.9900 ?
    C109 H110 . 0.9900 ?
    C109 H111 . 0.9900 ?
    C109 H112 . 0.9900 ?
    C110 H11I . 0.9800 ?
    C110 H11J . 0.9800 ?
    C110 H11K . 0.9800 ?
    C111 H11L . 0.9800 ?
    C111 H11M . 0.9800 ?
    C111 H11N . 0.9800 ?
    S2 C21 . 1.782(7) ?
    C21 C22 . 1.421(7) ?
    C21 C26 . 1.441(8) ?
    C22 O22 . 1.351(6) ?
    C22 C23 . 1.406(8) ?
    C23 C24 . 1.388(7) ?
    C23 S3 . 1.783(5) ?
    C24 C25 . 1.359(9) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.388(10) ?
    C25 N21 . 1.621(8) ?
    C26 H26 . 0.9500 ?
    O22 H22 . 0.79(5) ?
    N21 N22 . 1.121(6) ?
    N22 C201 . 1.610(10) ?
    C201 C202 . 1.387(9) ?
    C201 C206 . 1.396(11) ?
    C202 C203 . 1.388(7) ?
    C202 H202 . 0.9500 ?
    C203 C204 . 1.385(7) ?
    C203 H203 . 0.9500 ?
    C204 C205 . 1.366(8) ?
    C204 N23 . 1.464(7) ?
    C205 C206 . 1.336(9) ?
    C205 H205 . 0.9500 ?
    C206 H206 . 0.9500 ?
    N23 O231 . 1.213(8) ?
    N23 O232 . 1.238(7) ?
    S3 C31 . 1.786(4) ?
    C31 C32 . 1.402(6) ?
    C31 C36 . 1.408(6) ?
    C32 O32 . 1.361(5) ?
    C32 C33 . 1.415(5) ?
    C33 C34 . 1.381(5) ?
    C33 S4 . 1.787(4) ?
    C34 C35 . 1.403(6) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.385(6) ?
    C35 N31 . 1.439(5) ?
    C36 H36 . 0.9500 ?
    O32 H32 . 0.87(6) ?
    N31 N32 . 1.254(5) ?
    N32 C301 . 1.436(5) ?
    C301 C302 . 1.391(6) ?
    C301 C306 . 1.399(7) ?
    C302 C303 . 1.390(6) ?
    C302 H302 . 0.9500 ?
    C303 C304 . 1.378(7) ?
    C303 H303 . 0.9500 ?
    C304 C305 . 1.376(7) ?
    C304 N33 . 1.496(6) ?
    C305 C306 . 1.404(6) ?
    C305 H305 . 0.9500 ?
    C306 H306 . 0.9500 ?
    N33 O332 . 1.207(6) ?
    N33 O331 . 1.214(6) ?
    S4 C41 . 1.787(4) ?
    C41 C46 . 1.388(6) ?
    C41 C42 . 1.415(6) ?
    C42 O42 . 1.362(5) ?
    C42 C43 . 1.392(6) ?
    C43 C44 . 1.405(6) ?
    C44 C45 . 1.395(6) ?
    C44 H44 . 0.9500 ?
    C45 C46 . 1.402(6) ?
    C45 N41 . 1.420(6) ?
    C46 H46 . 0.9500 ?
    O42 H42 . 0.79(5) ?
    N41 N42 . 1.260(5) ?
    N42 C401 . 1.436(6) ?
    C401 C406 . 1.395(7) ?
    C401 C402 . 1.405(6) ?
    C402 C403 . 1.399(7) ?
    C402 H402 . 0.9500 ?
    C403 C404 . 1.377(7) ?
    C403 H403 . 0.9500 ?
    C404 C405 . 1.397(6) ?
    C404 N43 . 1.478(6) ?
    C405 C406 . 1.382(6) ?
    C405 H405 . 0.9500 ?
    C406 H406 . 0.9500 ?
    N43 O431 . 1.232(5) ?
    N43 O432 . 1.233(5) ?
    C51 C52 . 1.44(2) ?
    C51 C53 2_756 1.462(18) ?
    C51 H51 . 0.9500 ?
    C52 C53 . 1.43(2) ?
    C52 H52 . 0.9500 ?
    C53 C51 2_756 1.462(18) ?
    C53 C54 . 1.63(4) ?
    C53 H53A . 0.9500 ?
    C54 H54A . 0.9800 ?
    C54 H54B . 0.9800 ?
    C54 H54C . 0.9800 ?
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_3
    _geom_angle
    _geom_angle_publ_flag
    C43 S1 C11 . . 103.8(2) ?
    C16 C11 C12 . . 119.2(5) ?
    C16 C11 S1 . . 120.6(4) ?
    C12 C11 S1 . . 120.1(3) ?
    O12 C12 C11 . . 119.2(4) ?
    O12 C12 C13 . . 119.9(4) ?
    C11 C12 C13 . . 120.8(4) ?
    C14 C13 C12 . . 118.4(5) ?
    C14 C13 S2 . . 120.8(4) ?
    C12 C13 S2 . . 120.7(3) ?
    C15 C14 C13 . . 121.1(5) ?
    C15 C14 H14 . . 119.4 ?
    C13 C14 H14 . . 119.4 ?
    C14 C15 C16 . . 120.4(4) ?
    C14 C15 H15 . . 119.8 ?
    C16 C15 H15 . . 119.8 ?
    C15 C16 C11 . . 120.0(5) ?
    C15 C16 H16 . . 120.0 ?
    C11 C16 H16 . . 120.0 ?
    C12 O12 C101 . . 115.1(3) ?
    O12 C101 C102 . . 107.8(4) ?
    O12 C101 H10A . . 110.1 ?
    C102 C101 H10A . . 110.1 ?
    O12 C101 H10B . . 110.1 ?
    C102 C101 H10B . . 110.1 ?
    H10A C101 H10B . . 108.5 ?
    C101 C102 C103 . . 110.8(6) ?
    C101 C102 C113 . . 110.3(9) ?
    C101 C102 H101 . . 109.5 ?
    C103 C102 H101 . . 109.5 ?
    C113 C102 H101 . . 137.4 ?
    C101 C102 H102 . . 109.5 ?
    C103 C102 H102 . . 109.5 ?
    H101 C102 H102 . . 108.1 ?
    C101 C102 H103 . . 109.6 ?
    C113 C102 H103 . . 109.6 ?
    H102 C102 H103 . . 137.1 ?
    C101 C102 H104 . . 109.6 ?
    C103 C102 H104 . . 136.8 ?
    C113 C102 H104 . . 109.6 ?
    H103 C102 H104 . . 108.1 ?
    C104 C103 C102 . . 114.0(7) ?
    C104 C103 H10C . . 108.8 ?
    C102 C103 H10C . . 108.8 ?
    C104 C103 H10D . . 108.8 ?
    C102 C103 H10D . . 108.8 ?
    H10C C103 H10D . . 107.6 ?
    C105 C104 C103 . . 115.4(7) ?
    C105 C104 H10E . . 108.4 ?
    C103 C104 H10E . . 108.4 ?
    C105 C104 H10F . . 108.4 ?
    C103 C104 H10F . . 108.4 ?
    H10E C104 H10F . . 107.5 ?
    C114 C113 H11A . . 106.2 ?
    C102 C113 H11A . . 106.2 ?
    C114 C113 H11B . . 106.2 ?
    C102 C113 H11B . . 106.2 ?
    H11A C113 H11B . . 106.3 ?
    C105 C114 H11C . . 108.7 ?
    C113 C114 H11C . . 108.7 ?
    C105 C114 H11D . . 108.7 ?
    C113 C114 H11D . . 108.7 ?
    H11C C114 H11D . . 107.6 ?
    C104 C105 C106 . . 112.9(7) ?
    C114 C105 C116 . . 114.1(15) ?
    C104 C105 H114 . . 109.0 ?
    C106 C105 H114 . . 109.0 ?
    H113 C105 H114 . . 107.8 ?
    C114 C105 H115 . . 108.7 ?
    C116 C105 H115 . . 108.7 ?
    C114 C105 H116 . . 108.7 ?
    C116 C105 H116 . . 108.7 ?
    H115 C105 H116 . . 107.6 ?
    C107 C106 C105 . . 116.3(8) ?
    C107 C106 H10G . . 108.2 ?
    C105 C106 H10G . . 108.2 ?
    C107 C106 H10H . . 108.2 ?
    C105 C106 H10H . . 108.2 ?
    H10G C106 H10H . . 107.4 ?
    C108 C107 C106 . . 116.8(9) ?
    C108 C107 H10I . . 108.1 ?
    C106 C107 H10I . . 108.1 ?
    C108 C107 H10J . . 108.1 ?
    C106 C107 H10J . . 108.1 ?
    H10I C107 H10J . . 107.3 ?
    C117 C116 C105 . . 117(2) ?
    C117 C116 H11E . . 108.1 ?
    C105 C116 H11E . . 108.1 ?
    C117 C116 H11F . . 108.1 ?
    C105 C116 H11F . . 108.1 ?
    H11E C116 H11F . . 107.3 ?
    C108 C117 C116 . . 120(2) ?
    C108 C117 H11G . . 107.4 ?
    C116 C117 H11G . . 107.4 ?
    C108 C117 H11H . . 107.4 ?
    C116 C117 H11H . . 107.4 ?
    H11G C117 H11H . . 106.9 ?
    C109 C108 C107 . . 127.2(11) ?
    C109 C108 H105 . . 105.5 ?
    C117 C108 H105 . . 99.8 ?
    C107 C108 H105 . . 105.5 ?
    C109 C108 H106 . . 105.5 ?
    C117 C108 H106 . . 139.2 ?
    C107 C108 H106 . . 105.5 ?
    H105 C108 H106 . . 106.1 ?
    C109 C108 H107 . . 112.3 ?
    C117 C108 H107 . . 112.3 ?
    C107 C108 H107 . . 109.3 ?
    H106 C108 H107 . . 90.0 ?
    C109 C108 H108 . . 112.3 ?
    C117 C108 H108 . . 112.3 ?
    H105 C108 H108 . . 125.5 ?
    H107 C108 H108 . . 109.9 ?
    C108 C109 C111 . . 124.2(12) ?
    C108 C109 C110 . . 108.1(17) ?
    C108 C109 H109 . . 110.1 ?
    C110 C109 H109 . . 110.1 ?
    C108 C109 H110 . . 110.1 ?
    C111 C109 H110 . . 123.0 ?
    C110 C109 H110 . . 110.1 ?
    H109 C109 H110 . . 108.4 ?
    C108 C109 H111 . . 106.3 ?
    C111 C109 H111 . . 106.3 ?
    C108 C109 H112 . . 106.3 ?
    C111 C109 H112 . . 106.3 ?
    H111 C109 H112 . . 106.4 ?
    C109 C110 H11I . . 109.5 ?
    C109 C110 H11J . . 109.5 ?
    H11I C110 H11J . . 109.5 ?
    C109 C110 H11K . . 109.5 ?
    H11I C110 H11K . . 109.5 ?
    H11J C110 H11K . . 109.5 ?
    C109 C111 H11L . . 109.5 ?
    C109 C111 H11M . . 109.5 ?
    H11L C111 H11M . . 109.5 ?
    C109 C111 H11N . . 109.5 ?
    H11L C111 H11N . . 109.5 ?
    H11M C111 H11N . . 109.5 ?
    C21 S2 C13 . . 104.5(2) ?
    C22 C21 C26 . . 116.7(6) ?
    C22 C21 S2 . . 121.3(4) ?
    C26 C21 S2 . . 121.5(4) ?
    O22 C22 C23 . . 118.6(4) ?
    O22 C22 C21 . . 121.8(5) ?
    C23 C22 C21 . . 119.6(5) ?
    C24 C23 C22 . . 120.2(5) ?
    C24 C23 S3 . . 119.9(5) ?
    C22 C23 S3 . . 119.7(3) ?
    C25 C24 C23 . . 122.6(6) ?
    C25 C24 H24 . . 118.7 ?
    C23 C24 H24 . . 118.7 ?
    C24 C25 C26 . . 118.2(5) ?
    C24 C25 N21 . . 112.7(6) ?
    C26 C25 N21 . . 129.0(5) ?
    C25 C26 C21 . . 122.6(5) ?
    C25 C26 H26 . . 118.7 ?
    C21 C26 H26 . . 118.7 ?
    C22 O22 H22 . . 109(4) ?
    N22 N21 C25 . . 95.9(6) ?
    N21 N22 C201 . . 96.5(6) ?
    C202 C201 C206 . . 121.9(5) ?
    C202 C201 N22 . . 128.3(6) ?
    C206 C201 N22 . . 109.2(6) ?
    C201 C202 C203 . . 118.8(6) ?
    C201 C202 H202 . . 120.6 ?
    C203 C202 H202 . . 120.6 ?
    C204 C203 C202 . . 116.7(5) ?
    C204 C203 H203 . . 121.6 ?
    C202 C203 H203 . . 121.6 ?
    C205 C204 C203 . . 124.3(5) ?
    C205 C204 N23 . . 117.2(5) ?
    C203 C204 N23 . . 118.4(5) ?
    C206 C205 C204 . . 118.9(6) ?
    C206 C205 H205 . . 120.6 ?
    C204 C205 H205 . . 120.6 ?
    C205 C206 C201 . . 119.3(6) ?
    C205 C206 H206 . . 120.3 ?
    C201 C206 H206 . . 120.3 ?
    O231 N23 O232 . . 123.0(6) ?
    O231 N23 C204 . . 118.5(5) ?
    O232 N23 C204 . . 118.5(7) ?
    C23 S3 C31 . . 98.8(2) ?
    C32 C31 C36 . . 119.0(4) ?
    C32 C31 S3 . . 121.1(3) ?
    C36 C31 S3 . . 119.8(3) ?
    O32 C32 C31 . . 118.7(4) ?
    O32 C32 C33 . . 121.7(4) ?
    C31 C32 C33 . . 119.6(4) ?
    C34 C33 C32 . . 120.4(4) ?
    C34 C33 S4 . . 120.6(3) ?
    C32 C33 S4 . . 119.0(3) ?
    C33 C34 C35 . . 120.2(4) ?
    C33 C34 H34 . . 119.9 ?
    C35 C34 H34 . . 119.9 ?
    C36 C35 C34 . . 119.7(4) ?
    C36 C35 N31 . . 116.5(4) ?
    C34 C35 N31 . . 123.9(4) ?
    C35 C36 C31 . . 121.0(4) ?
    C35 C36 H36 . . 119.5 ?
    C31 C36 H36 . . 119.5 ?
    C32 O32 H32 . . 112(4) ?
    N32 N31 C35 . . 113.3(4) ?
    N31 N32 C301 . . 113.4(4) ?
    C302 C301 C306 . . 120.7(4) ?
    C302 C301 N32 . . 124.9(4) ?
    C306 C301 N32 . . 114.3(4) ?
    C303 C302 C301 . . 119.5(4) ?
    C303 C302 H302 . . 120.2 ?
    C301 C302 H302 . . 120.2 ?
    C304 C303 C302 . . 118.8(5) ?
    C304 C303 H303 . . 120.6 ?
    C302 C303 H303 . . 120.6 ?
    C305 C304 C303 . . 123.4(4) ?
    C305 C304 N33 . . 118.0(4) ?
    C303 C304 N33 . . 118.6(4) ?
    C304 C305 C306 . . 117.8(4) ?
    C304 C305 H305 . . 121.1 ?
    C306 C305 H305 . . 121.1 ?
    C301 C306 C305 . . 119.7(5) ?
    C301 C306 H306 . . 120.1 ?
    C305 C306 H306 . . 120.1 ?
    O332 N33 O331 . . 124.4(4) ?
    O332 N33 C304 . . 117.2(5) ?
    O331 N33 C304 . . 118.4(5) ?
    C33 S4 C41 . . 100.00(18) ?
    C46 C41 C42 . . 119.9(4) ?
    C46 C41 S4 . . 118.1(3) ?
    C42 C41 S4 . . 121.7(3) ?
    O42 C42 C43 . . 123.4(4) ?
    O42 C42 C41 . . 116.7(4) ?
    C43 C42 C41 . . 119.9(4) ?
    C42 C43 C44 . . 119.4(4) ?
    C42 C43 S1 . . 120.9(3) ?
    C44 C43 S1 . . 119.3(3) ?
    C45 C44 C43 . . 121.1(4) ?
    C45 C44 H44 . . 119.5 ?
    C43 C44 H44 . . 119.5 ?
    C44 C45 C46 . . 119.1(4) ?
    C44 C45 N41 . . 116.4(4) ?
    C46 C45 N41 . . 124.5(4) ?
    C41 C46 C45 . . 120.6(4) ?
    C41 C46 H46 . . 119.7 ?
    C45 C46 H46 . . 119.7 ?
    C42 O42 H42 . . 107(4) ?
    N42 N41 C45 . . 115.1(4) ?
    N41 N42 C401 . . 112.8(4) ?
    C406 C401 C402 . . 120.1(4) ?
    C406 C401 N42 . . 124.6(4) ?
    C402 C401 N42 . . 115.3(4) ?
    C403 C402 C401 . . 120.1(4) ?
    C403 C402 H402 . . 119.9 ?
    C401 C402 H402 . . 119.9 ?
    C404 C403 C402 . . 118.2(4) ?
    C404 C403 H403 . . 120.9 ?
    C402 C403 H403 . . 120.9 ?
    C403 C404 C405 . . 122.8(4) ?
    C403 C404 N43 . . 118.7(4) ?
    C405 C404 N43 . . 118.5(4) ?
    C406 C405 C404 . . 118.6(4) ?
    C406 C405 H405 . . 120.7 ?
    C404 C405 H405 . . 120.7 ?
    C405 C406 C401 . . 120.2(4) ?
    C405 C406 H406 . . 119.9 ?
    C401 C406 H406 . . 119.9 ?
    O431 N43 O432 . . 123.1(4) ?
    O431 N43 C404 . . 118.1(4) ?
    O432 N43 C404 . . 118.8(4) ?
    C52 C51 C53 . 2_756 140.3(17) ?
    C52 C51 H51 . . 109.9 ?
    C53 C51 H51 2_756 . 109.8 ?
    C53 C52 C51 . . 107.0(17) ?
    C53 C52 H52 . . 126.5 ?
    C51 C52 H52 . . 126.5 ?
    C52 C53 C51 . 2_756 112.7(17) ?
    C52 C53 C54 . . 138.7(18) ?
    C51 C53 C54 2_756 . 106.9(17) ?
    C52 C53 H53A . . 123.6 ?
    C51 C53 H53A 2_756 . 123.7 ?
    C53 C54 H54A . . 109.5 ?
    C53 C54 H54B . . 109.5 ?
    H54A C54 H54B . . 109.5 ?
    C53 C54 H54C . . 109.5 ?
    H54A C54 H54C . . 109.5 ?
    H54B C54 H54C . . 109.5 ?
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
    C43 S1 C11 C16 . . . . -80.3(4) ?
    C43 S1 C11 C12 . . . . 102.8(4) ?
    C16 C11 C12 O12 . . . . 175.7(4) ?
    S1 C11 C12 O12 . . . . -7.4(6) ?
    C16 C11 C12 C13 . . . . -1.8(7) ?
    S1 C11 C12 C13 . . . . 175.1(4) ?
    O12 C12 C13 C14 . . . . -176.5(4) ?
    C11 C12 C13 C14 . . . . 1.0(7) ?
    O12 C12 C13 S2 . . . . 7.3(6) ?
    C11 C12 C13 S2 . . . . -175.2(4) ?
    C12 C13 C14 C15 . . . . 1.5(7) ?
    S2 C13 C14 C15 . . . . 177.8(4) ?
    C13 C14 C15 C16 . . . . -3.3(7) ?
    C14 C15 C16 C11 . . . . 2.5(7) ?
    C12 C11 C16 C15 . . . . 0.1(7) ?
    S1 C11 C16 C15 . . . . -176.8(3) ?
    C11 C12 O12 C101 . . . . 90.0(5) ?
    C13 C12 O12 C101 . . . . -92.5(6) ?
    C12 O12 C101 C102 . . . . -179.1(5) ?
    O12 C101 C102 C103 . . . . 163.6(6) ?
    O12 C101 C102 C113 . . . . -152.9(11) ?
    C101 C102 C103 C104 . . . . -165.7(7) ?
    C113 C102 C103 C104 . . . . 96.9(15) ?
    C102 C103 C104 C105 . . . . -72.8(10) ?
    C101 C102 C113 C114 . . . . 157(2) ?
    C103 C102 C113 C114 . . . . -105(3) ?
    C102 C113 C114 C105 . . . . 61(3) ?
    C113 C114 C105 C104 . . . . 16(2) ?
    C113 C114 C105 C106 . . . . 158.6(17) ?
    C113 C114 C105 C116 . . . . -171.7(18) ?
    C103 C104 C105 C114 . . . . -11.1(14) ?
    C103 C104 C105 C106 . . . . -172.6(7) ?
    C103 C104 C105 C116 . . . . -175(3) ?
    C114 C105 C106 C107 . . . . 43(3) ?
    C104 C105 C106 C107 . . . . -177.7(7) ?
    C116 C105 C106 C107 . . . . 0.5(15) ?
    C105 C106 C107 C108 . . . . -174.4(9) ?
    C114 C105 C116 C117 . . . . -167(2) ?
    C104 C105 C116 C117 . . . . -4(4) ?
    C106 C105 C116 C117 . . . . -8.4(15) ?
    C105 C116 C117 C108 . . . . 165.1(19) ?
    C116 C117 C108 C109 . . . . 158(2) ?
    C116 C117 C108 C107 . . . . 7.6(15) ?
    C106 C107 C108 C109 . . . . -55.6(18) ?
    C106 C107 C108 C117 . . . . -17(2) ?
    C117 C108 C109 C111 . . . . 143(2) ?
    C107 C108 C109 C111 . . . . 164.7(15) ?
    C117 C108 C109 C110 . . . . -175(2) ?
    C107 C108 C109 C110 . . . . -154(2) ?
    C14 C13 S2 C21 . . . . 84.6(4) ?
    C12 C13 S2 C21 . . . . -99.3(4) ?
    C13 S2 C21 C22 . . . . 75.0(4) ?
    C13 S2 C21 C26 . . . . -112.5(4) ?
    C26 C21 C22 O22 . . . . -179.9(4) ?
    S2 C21 C22 O22 . . . . -7.1(6) ?
    C26 C21 C22 C23 . . . . 0.8(6) ?
    S2 C21 C22 C23 . . . . 173.6(3) ?
    O22 C22 C23 C24 . . . . 178.9(4) ?
    C21 C22 C23 C24 . . . . -1.8(6) ?
    O22 C22 C23 S3 . . . . 2.6(5) ?
    C21 C22 C23 S3 . . . . -178.1(3) ?
    C22 C23 C24 C25 . . . . 2.1(7) ?
    S3 C23 C24 C25 . . . . 178.4(4) ?
    C23 C24 C25 C26 . . . . -1.2(7) ?
    C23 C24 C25 N21 . . . . -178.2(4) ?
    C24 C25 C26 C21 . . . . 0.2(7) ?
    N21 C25 C26 C21 . . . . 176.6(4) ?
    C22 C21 C26 C25 . . . . 0.0(7) ?
    S2 C21 C26 C25 . . . . -172.8(4) ?
    C24 C25 N21 N22 . . . . -161.9(5) ?
    C26 C25 N21 N22 . . . . 21.6(7) ?
    C25 N21 N22 C201 . . . . -179.0(4) ?
    N21 N22 C201 C202 . . . . 34.6(7) ?
    N21 N22 C201 C206 . . . . -154.7(5) ?
    C206 C201 C202 C203 . . . . 2.3(9) ?
    N22 C201 C202 C203 . . . . 172.1(5) ?
    C201 C202 C203 C204 . . . . -0.1(7) ?
    C202 C203 C204 C205 . . . . -1.6(8) ?
    C202 C203 C204 N23 . . . . -179.6(4) ?
    C203 C204 C205 C206 . . . . 0.9(8) ?
    N23 C204 C205 C206 . . . . 178.9(5) ?
    C204 C205 C206 C201 . . . . 1.4(9) ?
    C202 C201 C206 C205 . . . . -3.1(9) ?
    N22 C201 C206 C205 . . . . -174.5(5) ?
    C205 C204 N23 O231 . . . . 177.1(5) ?
    C203 C204 N23 O231 . . . . -4.8(7) ?
    C205 C204 N23 O232 . . . . -3.5(7) ?
    C203 C204 N23 O232 . . . . 174.6(5) ?
    C24 C23 S3 C31 . . . . 112.2(4) ?
    C22 C23 S3 C31 . . . . -71.5(4) ?
    C23 S3 C31 C32 . . . . 116.3(4) ?
    C23 S3 C31 C36 . . . . -62.2(4) ?
    C36 C31 C32 O32 . . . . 177.3(4) ?
    S3 C31 C32 O32 . . . . -1.1(6) ?
    C36 C31 C32 C33 . . . . -3.2(6) ?
    S3 C31 C32 C33 . . . . 178.4(3) ?
    O32 C32 C33 C34 . . . . -177.4(4) ?
    C31 C32 C33 C34 . . . . 3.1(6) ?
    O32 C32 C33 S4 . . . . 3.1(5) ?
    C31 C32 C33 S4 . . . . -176.4(3) ?
    C32 C33 C34 C35 . . . . -0.1(6) ?
    S4 C33 C34 C35 . . . . 179.4(3) ?
    C33 C34 C35 C36 . . . . -2.9(6) ?
    C33 C34 C35 N31 . . . . 176.1(4) ?
    C34 C35 C36 C31 . . . . 2.8(7) ?
    N31 C35 C36 C31 . . . . -176.3(4) ?
    C32 C31 C36 C35 . . . . 0.3(7) ?
    S3 C31 C36 C35 . . . . 178.7(4) ?
    C36 C35 N31 N32 . . . . 171.2(4) ?
    C34 C35 N31 N32 . . . . -7.8(6) ?
    C35 N31 N32 C301 . . . . -179.8(3) ?
    N31 N32 C301 C302 . . . . 8.4(6) ?
    N31 N32 C301 C306 . . . . -173.1(4) ?
    C306 C301 C302 C303 . . . . 0.9(7) ?
    N32 C301 C302 C303 . . . . 179.4(4) ?
    C301 C302 C303 C304 . . . . -0.2(7) ?
    C302 C303 C304 C305 . . . . -0.3(8) ?
    C302 C303 C304 N33 . . . . 179.7(4) ?
    C303 C304 C305 C306 . . . . 0.0(8) ?
    N33 C304 C305 C306 . . . . -180.0(5) ?
    C302 C301 C306 C305 . . . . -1.3(8) ?
    N32 C301 C306 C305 . . . . -179.9(4) ?
    C304 C305 C306 C301 . . . . 0.8(8) ?
    C305 C304 N33 O332 . . . . 179.8(5) ?
    C303 C304 N33 O332 . . . . -0.2(7) ?
    C305 C304 N33 O331 . . . . 0.7(7) ?
    C303 C304 N33 O331 . . . . -179.3(5) ?
    C34 C33 S4 C41 . . . . 67.9(4) ?
    C32 C33 S4 C41 . . . . -112.6(3) ?
    C33 S4 C41 C46 . . . . -119.1(3) ?
    C33 S4 C41 C42 . . . . 66.5(4) ?
    C46 C41 C42 O42 . . . . -177.9(4) ?
    S4 C41 C42 O42 . . . . -3.6(5) ?
    C46 C41 C42 C43 . . . . 2.1(6) ?
    S4 C41 C42 C43 . . . . 176.4(3) ?
    O42 C42 C43 C44 . . . . 178.2(4) ?
    C41 C42 C43 C44 . . . . -1.8(6) ?
    O42 C42 C43 S1 . . . . 6.3(6) ?
    C41 C42 C43 S1 . . . . -173.6(3) ?
    C11 S1 C43 C42 . . . . -74.4(4) ?
    C11 S1 C43 C44 . . . . 113.7(4) ?
    C42 C43 C44 C45 . . . . -0.2(6) ?
    S1 C43 C44 C45 . . . . 171.8(3) ?
    C43 C44 C45 C46 . . . . 1.9(6) ?
    C43 C44 C45 N41 . . . . -177.6(4) ?
    C42 C41 C46 C45 . . . . -0.4(6) ?
    S4 C41 C46 C45 . . . . -174.9(3) ?
    C44 C45 C46 C41 . . . . -1.6(6) ?
    N41 C45 C46 C41 . . . . 177.9(4) ?
    C44 C45 N41 N42 . . . . 178.1(4) ?
    C46 C45 N41 N42 . . . . -1.4(6) ?
    C45 N41 N42 C401 . . . . -177.4(4) ?
    N41 N42 C401 C406 . . . . 1.0(6) ?
    N41 N42 C401 C402 . . . . 179.2(4) ?
    C406 C401 C402 C403 . . . . 1.7(7) ?
    N42 C401 C402 C403 . . . . -176.6(4) ?
    C401 C402 C403 C404 . . . . -0.5(7) ?
    C402 C403 C404 C405 . . . . -0.5(7) ?
    C402 C403 C404 N43 . . . . 178.0(4) ?
    C403 C404 C405 C406 . . . . 0.2(7) ?
    N43 C404 C405 C406 . . . . -178.2(4) ?
    C404 C405 C406 C401 . . . . 1.0(6) ?
    C402 C401 C406 C405 . . . . -1.9(7) ?
    N42 C401 C406 C405 . . . . 176.2(4) ?
    C403 C404 N43 O431 . . . . 7.9(6) ?
    C405 C404 N43 O431 . . . . -173.7(4) ?
    C403 C404 N43 O432 . . . . -170.5(4) ?
    C405 C404 N43 O432 . . . . 7.9(6) ?
    C53 C51 C52 C53 2_756 . . . 0(4) ?
    C51 C52 C53 C51 . . . 2_756 0(3) ?
    C51 C52 C53 C54 . . . . 163(3) ?
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
    O22 H22 O12 . 0.79(5) 2.11(5) 2.786(6) 144(5)
    O32 H32 O42 . 0.87(6) 2.64(6) 3.061(5) 111(5)
    O42 H42 O12 . 0.79(5) 2.15(5) 2.868(4) 151(5)
    O32 H32 O432 2_567 0.87(6) 2.46(7) 3.252(5) 151(5)
data_global
_journal_date_recd_electronic     2007-03-19
_journal_date_accepted     2007-03-27
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      5
_journal_page_first     o2346
_journal_page_last     o2348
_journal_paper_category     EO
_journal_coeditor_code     HB2337
_publ_contact_author_name     'Dr Michael Bolte'
_publ_contact_author_address
;
Institut fur Anorganische Chemie
J. W. Goethe-Universitat
Marie-Curie-Str. 11
60439 Frankfurt/Main
Germany
;
_publ_contact_author_email     bolte@chemie.uni-frankfurt.de
_publ_contact_author_fax     '49 69 798 29239'
_publ_contact_author_phone     '49 69 798 29136'
_publ_section_title
;\
25-Decyloxy-26,27,28-trihydroxy-5,11,17-tris(4-nitrophenyldiazenyl)-2,8,14,20-\
thiacalix[4]arene toluene hemisolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Kasyan, Oleg'
;
Institute of Organic Chemistry
National Academy of Sciences of Ukraine
Murmanskaya Street 5
02660 Kyiv-94
Ukraine
;
    'Kalchenko, Vitaly'
;
Institute of Organic Chemistry
National Academy of Sciences of Ukraine
Murmanskaya Street 5
02660 Kyiv-94
Ukraine
;
    'Böhmer, Volker'
;
Fachbereich Chemie und Pharmazie
Abteilung Lehramt Chemie
J. Gutenberg-Universität
Duesbergweg 10--14
55099 Mainz
Germany
;
    'Bolte, Michael'
;
Institut für Anorganische Chemie
J. W. Goethe-Universität Frankfurt
Max-von-Laue-Strasse 7
60438 Frankfurt/Main
Germany
;
