##############################################################################
###                                                                        ###
###        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_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 2-naphthyl 4-toluenesulfonate
;
_chemical_name_common     '2-naphthyl p-toluenesulfonate'
_chemical_formula_moiety     'C17 H14 O3 S'
_chemical_formula_sum     'C17 H14 O3 S'
_chemical_formula_weight     298.34
_chemical_melting_point     '393-394'
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'Pc'
_symmetry_space_group_name_Hall     'P -2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, -y, z+1/2'
_cell_length_a     7.9315(6)
_cell_length_b     29.130(2)
_cell_length_c     6.1111(5)
_cell_angle_alpha     90.00
_cell_angle_beta     92.383(3)
_cell_angle_gamma     90.00
_cell_volume     1410.73(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     942
_cell_measurement_theta_min     2.9265
_cell_measurement_theta_max     27.365
_cell_measurement_temperature     120(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.51
_exptl_crystal_size_mid     0.45
_exptl_crystal_size_min     0.26
_exptl_crystal_density_diffrn     1.405
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     624
_exptl_absorpt_coefficient_mu     0.236
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1998)'
_exptl_absorpt_correction_T_min     0.699308
_exptl_absorpt_correction_T_max     0.929831
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     120(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     'Bruker SMART 6K CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8
_diffrn_reflns_number     20999
_diffrn_reflns_av_R_equivalents     0.0449
_diffrn_reflns_av_sigmaI/netI     0.0404
_diffrn_reflns_theta_min     0.70
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -37
_diffrn_reflns_limit_k_max     37
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     7
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_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     6450
_reflns_number_gt     5907
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0519
_refine_ls_R_factor_gt     0.0471
_refine_ls_wR_factor_gt     0.1103
_refine_ls_wR_factor_ref     0.1122
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_restrained_S_all     1.039
_refine_ls_number_reflns     6450
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0541P)²+0.7718P] 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     0.344
_refine_diff_density_min     -0.317
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 3197 Friedel pairs'
_refine_ls_abs_structure_Flack     0.03(7)
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'
_computing_data_collection     'SMART-NT (Bruker, 1998)'
_computing_cell_refinement     'SMART-NT'
_computing_data_reduction     'SAINT-NT (Bruker, 1998)'
_computing_structure_solution     'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    S1 0.33101(9) 0.91865(2) 0.62202(12) 0.02686(17) Uani d . 1 . . S
    O1 0.2236(3) 0.95769(8) 0.6089(5) 0.0413(6) Uani d . 1 . . O
    O2 0.3813(3) 0.89919(8) 0.8286(4) 0.0358(5) Uani d . 1 . . O
    O3 0.2264(2) 0.88092(6) 0.4804(3) 0.0242(4) Uani d . 1 . . O
    C1 0.9502(4) 0.95299(11) 0.1037(5) 0.0317(7) Uani d . 1 . . C
    H1A 1.0503 0.9427 0.1893 0.048 Uiso calc R 1 . . H
    H1B 0.9608 0.9858 0.0712 0.048 Uiso calc R 1 . . H
    H1C 0.9403 0.9357 -0.0337 0.048 Uiso calc R 1 . . H
    C2 0.7955(3) 0.94512(9) 0.2330(5) 0.0231(6) Uani d . 1 . . C
    C3 0.8098(3) 0.92597(10) 0.4410(5) 0.0257(6) Uani d . 1 . . C
    H3 0.9185 0.9188 0.5026 0.031 Uiso calc R 1 . . H
    C4 0.6674(3) 0.91706(9) 0.5620(5) 0.0218(6) Uani d . 1 . . C
    H4 0.6780 0.9035 0.7032 0.026 Uiso calc R 1 . . H
    C5 0.5103(3) 0.92863(9) 0.4700(5) 0.0240(6) Uani d . 1 . . C
    C6 0.4923(3) 0.94926(9) 0.2658(5) 0.0227(6) Uani d . 1 . . C
    H6 0.3840 0.9579 0.2075 0.027 Uiso calc R 1 . . H
    C7 0.6353(4) 0.95703(9) 0.1487(5) 0.0250(6) Uani d . 1 . . C
    H7 0.6240 0.9708 0.0079 0.030 Uiso calc R 1 . . H
    C8 0.2725(3) 0.83400(9) 0.5049(5) 0.0236(6) Uani d . 1 . . C
    C9 0.3566(3) 0.81356(10) 0.3416(5) 0.0250(6) Uani d . 1 . . C
    H9 0.3932 0.8310 0.2209 0.030 Uiso calc R 1 . . H
    C10 0.4719(4) 0.74204(10) 0.1904(5) 0.0285(6) Uani d . 1 . . C
    H10 0.5111 0.7585 0.0684 0.034 Uiso calc R 1 . . H
    C11 0.4966(4) 0.69572(11) 0.2046(6) 0.0348(7) Uani d . 1 . . C
    H11 0.5515 0.6802 0.0909 0.042 Uiso calc R 1 . . H
    C12 0.4414(4) 0.67065(10) 0.3860(6) 0.0345(7) Uani d . 1 . . C
    H12 0.4598 0.6385 0.3939 0.041 Uiso calc R 1 . . H
    C13 0.3616(4) 0.69257(11) 0.5505(5) 0.0327(7) Uani d . 1 . . C
    H13 0.3254 0.6756 0.6726 0.039 Uiso calc R 1 . . H
    C14 0.2474(4) 0.76440(11) 0.7044(5) 0.0292(6) Uani d . 1 . . C
    H14 0.2116 0.7479 0.8282 0.035 Uiso calc R 1 . . H
    C15 0.2160(4) 0.81022(10) 0.6890(5) 0.0275(6) Uani d . 1 . . C
    H15 0.1575 0.8258 0.7994 0.033 Uiso calc R 1 . . H
    C16 0.3889(3) 0.76536(10) 0.3555(5) 0.0239(6) Uani d . 1 . . C
    C17 0.3324(3) 0.74101(11) 0.5395(5) 0.0258(6) Uani d . 1 . . C
    S2 0.96993(8) 0.58200(2) 1.05639(10) 0.02009(15) Uani d . 1 . . S
    O4 1.0857(3) 0.54516(7) 1.0349(4) 0.0304(5) Uani d . 1 . . O
    O5 0.9319(3) 0.59901(7) 1.2672(3) 0.0277(4) Uani d . 1 . . O
    O6 1.0545(2) 0.62248(6) 0.9197(3) 0.0218(4) Uani d . 1 . . O
    C18 0.3206(4) 0.54824(11) 0.5314(6) 0.0311(7) Uani d . 1 . . C
    H18A 0.3437 0.5479 0.3751 0.037 Uiso calc R 1 . . H
    H18B 0.2410 0.5730 0.5608 0.037 Uiso calc R 1 . . H
    H18C 0.2717 0.5187 0.5725 0.037 Uiso calc R 1 . . H
    C19 0.4829(3) 0.55605(9) 0.6635(5) 0.0228(5) Uani d . 1 . . C
    C20 0.6370(4) 0.54245(10) 0.5829(5) 0.0228(6) Uani d . 1 . . C
    H20 0.6394 0.5279 0.4439 0.027 Uiso calc R 1 . . H
    C21 0.7874(3) 0.54989(9) 0.7032(4) 0.0209(5) Uani d . 1 . . C
    H21 0.8921 0.5408 0.6468 0.025 Uiso calc R 1 . . H
    C22 0.7821(3) 0.57082(9) 0.9063(4) 0.0176(5) Uani d . 1 . . C
    C23 0.6300(3) 0.58404(9) 0.9924(5) 0.0198(5) Uani d . 1 . . C
    H23 0.6280 0.5980 1.1329 0.024 Uiso calc R 1 . . H
    C24 0.4813(3) 0.57660(9) 0.8703(5) 0.0235(6) Uani d . 1 . . C
    H24 0.3768 0.5856 0.9279 0.028 Uiso calc R 1 . . H
    C25 0.9723(3) 0.66556(9) 0.9072(5) 0.0214(5) Uani d . 1 . . C
    C26 0.9920(3) 0.69604(9) 1.0728(5) 0.0214(5) Uani d . 1 . . C
    H26 1.0553 0.6880 1.2026 0.026 Uiso calc R 1 . . H
    C27 0.9356(4) 0.77356(10) 1.2172(5) 0.0273(6) Uani d . 1 . . C
    H27 0.9988 0.7666 1.3483 0.033 Uiso calc R 1 . . H
    C28 0.8630(4) 0.81556(11) 1.1897(6) 0.0345(7) Uani d . 1 . . C
    H28 0.8764 0.8379 1.3025 0.041 Uiso calc R 1 . . H
    C29 0.7676(4) 0.82664(10) 0.9956(5) 0.0339(7) Uani d . 1 . . C
    H29 0.7162 0.8560 0.9810 0.041 Uiso calc R 1 . . H
    C30 0.7493(4) 0.79588(11) 0.8314(5) 0.0304(7) Uani d . 1 . . C
    H30 0.6866 0.8039 0.7010 0.036 Uiso calc R 1 . . H
    C31 0.8066(4) 0.71786(10) 0.6864(5) 0.0251(6) Uani d . 1 . . C
    H31 0.7431 0.7249 0.5555 0.030 Uiso calc R 1 . . H
    C32 0.8800(3) 0.67557(10) 0.7110(5) 0.0248(6) Uani d . 1 . . C
    H32 0.8688 0.6533 0.5977 0.030 Uiso calc R 1 . . H
    C33 0.9165(3) 0.74073(10) 1.0508(5) 0.0218(5) Uani d . 1 . . C
    C34 0.8242(3) 0.75096(10) 0.8527(4) 0.0235(6) Uani d . 1 . . C
_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 O1 . 1.421(2) y
    S1 O2 . 1.426(2) y
    S1 O3 . 1.608(2) y
    S1 C5 . 1.755(3) y
    O3 C8 . 1.421(3) y
    C1 C2 . 1.504(4) y
    C1 H1A . 0.9800 ?
    C1 H1B . 0.9800 ?
    C1 H1C . 0.9800 ?
    C2 C3 . 1.389(4) ?
    C2 C7 . 1.395(4) ?
    C3 C4 . 1.399(4) ?
    C3 H3 . 0.9500 ?
    C4 C5 . 1.387(4) ?
    C4 H4 . 0.9500 ?
    C5 C6 . 1.387(4) ?
    C6 C7 . 1.385(4) ?
    C6 H6 . 0.9500 ?
    C7 H7 . 0.9500 ?
    C8 C9 . 1.360(4) ?
    C8 C15 . 1.410(4) ?
    C9 C16 . 1.429(4) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.366(4) ?
    C10 C16 . 1.403(4) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.413(5) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.368(4) ?
    C12 H12 . 0.9500 ?
    C13 C17 . 1.431(4) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.361(4) ?
    C14 C17 . 1.411(4) ?
    C14 H14 . 0.9500 ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.418(4) ?
    S2 O4 . 1.422(2) ?
    S2 O5 . 1.424(2) ?
    S2 O6 . 1.6076(19) ?
    S2 C22 . 1.747(3) ?
    O6 C25 . 1.415(3) ?
    C18 C19 . 1.508(4) ?
    C18 H18A . 0.9800 ?
    C18 H18B . 0.9800 ?
    C18 H18C . 0.9800 ?
    C19 C20 . 1.394(4) ?
    C19 C24 . 1.399(4) ?
    C20 C21 . 1.392(4) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.385(4) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.391(4) ?
    C23 C24 . 1.386(4) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.350(4) ?
    C25 C32 . 1.409(4) ?
    C26 C33 . 1.437(4) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.360(4) ?
    C27 C33 . 1.399(4) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.417(5) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.349(5) ?
    C29 H29 . 0.9500 ?
    C30 C34 . 1.441(4) ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.368(4) ?
    C31 C34 . 1.403(4) ?
    C31 H31 . 0.9500 ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.420(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 S1 O2 . . 120.88(16) y
    O1 S1 O3 . . 102.82(13) y
    O2 S1 O3 . . 108.90(12) y
    O1 S1 C5 . . 109.55(14) y
    O2 S1 C5 . . 109.36(15) y
    O3 S1 C5 . . 103.87(12) y
    C8 O3 S1 . . 118.41(17) y
    C2 C1 H1A . . 109.5 ?
    C2 C1 H1B . . 109.5 ?
    H1A C1 H1B . . 109.5 ?
    C2 C1 H1C . . 109.5 ?
    H1A C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    C3 C2 C7 . . 118.4(3) ?
    C3 C2 C1 . . 120.3(3) ?
    C7 C2 C1 . . 121.3(3) ?
    C2 C3 C4 . . 121.4(3) ?
    C2 C3 H3 . . 119.3 ?
    C4 C3 H3 . . 119.3 ?
    C5 C4 C3 . . 118.2(3) ?
    C5 C4 H4 . . 120.9 ?
    C3 C4 H4 . . 120.9 ?
    C6 C5 C4 . . 121.8(3) ?
    C6 C5 S1 . . 119.5(2) ?
    C4 C5 S1 . . 118.6(2) ?
    C7 C6 C5 . . 118.7(3) ?
    C7 C6 H6 . . 120.7 ?
    C5 C6 H6 . . 120.7 ?
    C6 C7 C2 . . 121.5(3) ?
    C6 C7 H7 . . 119.3 ?
    C2 C7 H7 . . 119.3 ?
    C9 C8 C15 . . 123.5(3) ?
    C9 C8 O3 . . 118.4(3) ?
    C15 C8 O3 . . 117.9(2) ?
    C8 C9 C16 . . 118.6(3) ?
    C8 C9 H9 . . 120.7 ?
    C16 C9 H9 . . 120.7 ?
    C11 C10 C16 . . 120.2(3) ?
    C11 C10 H10 . . 119.9 ?
    C16 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 120.8(3) ?
    C10 C11 H11 . . 119.6 ?
    C12 C11 H11 . . 119.6 ?
    C13 C12 C11 . . 120.2(3) ?
    C13 C12 H12 . . 119.9 ?
    C11 C12 H12 . . 119.9 ?
    C12 C13 C17 . . 120.3(3) ?
    C12 C13 H13 . . 119.8 ?
    C17 C13 H13 . . 119.8 ?
    C15 C14 C17 . . 121.1(3) ?
    C15 C14 H14 . . 119.5 ?
    C17 C14 H14 . . 119.5 ?
    C14 C15 C8 . . 118.3(3) ?
    C14 C15 H15 . . 120.9 ?
    C8 C15 H15 . . 120.9 ?
    C10 C16 C17 . . 120.1(3) ?
    C10 C16 C9 . . 121.4(3) ?
    C17 C16 C9 . . 118.5(3) ?
    C14 C17 C16 . . 120.1(3) ?
    C14 C17 C13 . . 121.6(3) ?
    C16 C17 C13 . . 118.3(3) ?
    O4 S2 O5 . . 120.52(14) y
    O4 S2 O6 . . 102.75(12) y
    O5 S2 O6 . . 108.85(11) y
    O4 S2 C22 . . 110.52(13) y
    O5 S2 C22 . . 109.39(12) y
    O6 S2 C22 . . 103.24(11) y
    C25 O6 S2 . . 118.53(15) y
    C19 C18 H18A . . 109.5 ?
    C19 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C19 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C20 C19 C24 . . 118.8(3) ?
    C20 C19 C18 . . 120.6(3) ?
    C24 C19 C18 . . 120.5(3) ?
    C21 C20 C19 . . 120.9(3) ?
    C21 C20 H20 . . 119.5 ?
    C19 C20 H20 . . 119.5 ?
    C22 C21 C20 . . 119.0(2) ?
    C22 C21 H21 . . 120.5 ?
    C20 C21 H21 . . 120.5 ?
    C21 C22 C23 . . 121.4(2) ?
    C21 C22 S2 . . 119.7(2) ?
    C23 C22 S2 . . 118.9(2) ?
    C24 C23 C22 . . 119.0(2) ?
    C24 C23 H23 . . 120.5 ?
    C22 C23 H23 . . 120.5 ?
    C23 C24 C19 . . 120.9(2) ?
    C23 C24 H24 . . 119.6 ?
    C19 C24 H24 . . 119.6 ?
    C26 C25 C32 . . 122.8(3) ?
    C26 C25 O6 . . 120.3(3) ?
    C32 C25 O6 . . 116.9(2) ?
    C25 C26 C33 . . 119.4(3) ?
    C25 C26 H26 . . 120.3 ?
    C33 C26 H26 . . 120.3 ?
    C28 C27 C33 . . 119.5(3) ?
    C28 C27 H27 . . 120.2 ?
    C33 C27 H27 . . 120.2 ?
    C27 C28 C29 . . 121.1(3) ?
    C27 C28 H28 . . 119.4 ?
    C29 C28 H28 . . 119.4 ?
    C30 C29 C28 . . 120.6(3) ?
    C30 C29 H29 . . 119.7 ?
    C28 C29 H29 . . 119.7 ?
    C29 C30 C34 . . 120.3(3) ?
    C29 C30 H30 . . 119.8 ?
    C34 C30 H30 . . 119.8 ?
    C32 C31 C34 . . 120.7(3) ?
    C32 C31 H31 . . 119.7 ?
    C34 C31 H31 . . 119.7 ?
    C31 C32 C25 . . 118.9(3) ?
    C31 C32 H32 . . 120.5 ?
    C25 C32 H32 . . 120.5 ?
    C27 C33 C34 . . 120.8(3) ?
    C27 C33 C26 . . 121.3(3) ?
    C34 C33 C26 . . 117.9(3) ?
    C31 C34 C33 . . 120.3(3) ?
    C31 C34 C30 . . 122.0(3) ?
    C33 C34 C30 . . 117.6(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O1 S1 O3 C8 . . . . -163.2(2) ?
    O2 S1 O3 C8 . . . . -33.9(2) ?
    C5 S1 O3 C8 . . . . 82.6(2) y
    C7 C2 C3 C4 . . . . 2.3(4) ?
    C1 C2 C3 C4 . . . . -178.1(3) ?
    C2 C3 C4 C5 . . . . -1.1(4) ?
    C3 C4 C5 C6 . . . . -1.2(4) ?
    C3 C4 C5 S1 . . . . -178.8(2) ?
    O1 S1 C5 C6 . . . . -42.8(3) ?
    O2 S1 C5 C6 . . . . -177.4(2) ?
    O3 S1 C5 C6 . . . . 66.5(2) ?
    O1 S1 C5 C4 . . . . 134.8(2) ?
    O2 S1 C5 C4 . . . . 0.2(3) ?
    O3 S1 C5 C4 . . . . -115.9(2) ?
    C4 C5 C6 C7 . . . . 2.1(4) ?
    S1 C5 C6 C7 . . . . 179.7(2) ?
    C5 C6 C7 C2 . . . . -0.8(4) ?
    C3 C2 C7 C6 . . . . -1.4(4) ?
    C1 C2 C7 C6 . . . . 179.1(3) ?
    S1 O3 C8 C9 . . . . -105.7(3) ?
    S1 O3 C8 C15 . . . . 79.5(3) ?
    C15 C8 C9 C16 . . . . 0.5(4) ?
    O3 C8 C9 C16 . . . . -174.0(2) ?
    C16 C10 C11 C12 . . . . -0.9(5) ?
    C10 C11 C12 C13 . . . . 0.2(5) ?
    C11 C12 C13 C17 . . . . 0.4(5) ?
    C17 C14 C15 C8 . . . . -0.8(4) ?
    C9 C8 C15 C14 . . . . 0.1(4) ?
    O3 C8 C15 C14 . . . . 174.6(3) ?
    C11 C10 C16 C17 . . . . 0.9(5) ?
    C11 C10 C16 C9 . . . . -178.0(3) ?
    C8 C9 C16 C10 . . . . 178.7(3) ?
    C8 C9 C16 C17 . . . . -0.3(4) ?
    C15 C14 C17 C16 . . . . 1.0(4) ?
    C15 C14 C17 C13 . . . . -178.0(3) ?
    C10 C16 C17 C14 . . . . -179.4(3) ?
    C9 C16 C17 C14 . . . . -0.4(4) ?
    C10 C16 C17 C13 . . . . -0.3(4) ?
    C9 C16 C17 C13 . . . . 178.6(3) ?
    C12 C13 C17 C14 . . . . 178.7(3) ?
    C12 C13 C17 C16 . . . . -0.3(5) ?
    O4 S2 O6 C25 . . . . -179.4(2) ?
    O5 S2 O6 C25 . . . . -50.6(2) ?
    C22 S2 O6 C25 . . . . 65.6(2) y
    C24 C19 C20 C21 . . . . -1.3(4) ?
    C18 C19 C20 C21 . . . . 179.5(3) ?
    C19 C20 C21 C22 . . . . 0.5(4) ?
    C20 C21 C22 C23 . . . . 0.6(4) ?
    C20 C21 C22 S2 . . . . -178.1(2) ?
    O4 S2 C22 C21 . . . . -39.0(2) ?
    O5 S2 C22 C21 . . . . -173.9(2) ?
    O6 S2 C22 C21 . . . . 70.3(2) ?
    O4 S2 C22 C23 . . . . 142.2(2) ?
    O5 S2 C22 C23 . . . . 7.3(2) ?
    O6 S2 C22 C23 . . . . -108.5(2) ?
    C21 C22 C23 C24 . . . . -0.9(4) ?
    S2 C22 C23 C24 . . . . 177.8(2) ?
    C22 C23 C24 C19 . . . . 0.1(4) ?
    C20 C19 C24 C23 . . . . 1.0(4) ?
    C18 C19 C24 C23 . . . . -179.8(3) ?
    S2 O6 C25 C26 . . . . 81.7(3) ?
    S2 O6 C25 C32 . . . . -102.1(2) ?
    C32 C25 C26 C33 . . . . 0.0(4) ?
    O6 C25 C26 C33 . . . . 176.0(2) ?
    C33 C27 C28 C29 . . . . 0.2(5) ?
    C27 C28 C29 C30 . . . . -1.2(5) ?
    C28 C29 C30 C34 . . . . 1.0(5) ?
    C34 C31 C32 C25 . . . . 0.6(4) ?
    C26 C25 C32 C31 . . . . -0.1(4) ?
    O6 C25 C32 C31 . . . . -176.2(2) ?
    C28 C27 C33 C34 . . . . 0.9(4) ?
    C28 C27 C33 C26 . . . . 179.6(3) ?
    C25 C26 C33 C27 . . . . -179.2(3) ?
    C25 C26 C33 C34 . . . . -0.4(4) ?
    C32 C31 C34 C33 . . . . -1.0(4) ?
    C32 C31 C34 C30 . . . . 179.7(3) ?
    C27 C33 C34 C31 . . . . 179.7(3) ?
    C26 C33 C34 C31 . . . . 0.9(4) ?
    C27 C33 C34 C30 . . . . -1.0(4) ?
    C26 C33 C34 C30 . . . . -179.8(2) ?
    C29 C30 C34 C31 . . . . 179.4(3) ?
    C29 C30 C34 C33 . . . . 0.0(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C24 H24 O6 1_455 0.95 2.77 3.663(3) 156.6 y
    C24 H24 O4 1_455 0.95 2.70 3.458(4) 137.6 y
    C18 H18A O4 1_454 0.98 2.86 3.495(4) 123.5 y
    C18 H18C O4 2_464 0.98 2.38 3.298(4) 155.7 y
    C32 H32 O5 1_554 0.95 2.63 3.549(4) 162.8 y
    C21 H21 O5 1_554 0.95 2.90 3.273(3) 104.6 y
    C6 H6 O2 1_554 0.95 2.88 3.138(3) 96.9 y
    C6 H6 O1 2_574 0.95 2.82 3.555(4) 134.7 y
    C1 H1B O1 2_674 0.98 2.66 3.386(4) 131.3 y
    C1 H1A O3 1_655 0.98 2.85 3.753(4) 153.0 y
    C3 H3 O3 1_655 0.95 2.69 3.554(3) 152.0 y
    C3 H3 O1 1_655 0.95 2.73 3.521(4) 141.7 y
    C26 H26 O5 . 0.95 2.80 3.111(3) 99.8 y
    C23 H23 O5 . 0.95 2.51 2.900(3) 104.4 y
    C21 H21 O4 . 0.95 2.77 3.054(4) 97.9 y
    C15 H15 O2 . 0.95 2.78 3.012(4) 94.8 y
    C6 H6 O1 . 0.95 2.81 3.061(4) 96.1 y
    C4 H4 O2 . 0.95 2.51 2.895(4) 104.4 y
    C7 H7 Cg1 2_554 0.95 2.843 3.578 133.12 y
    C10 H10 Cg6 . 0.95 2.740 3.383 121.43 y
    C11 H11 Cg5 . 0.95 3.143 3.835 121.23 y
    C14 H14 Cg5 1_456 0.95 2.736 3.430 127.69 y
    C15 H15 Cg6 1_456 0.95 3.045 3.744 123.31 y
    C20 H20 Cg4 2_564 0.95 2.823 3.574 137.73 y
    C26 H26 Cg3 1_655 0.95 3.146 3.806 128.31 y
    C27 H27 Cg2 1_655 0.95 2.626 3.415 131.63 y
    C30 H30 Cg2 1_554 0.95 3.231 3.956 137.57 y
    C31 H31 Cg3 1_554 0.95 2.844 3.582 131.56 y
data_global
_journal_date_recd_electronic     2003-06-16
_journal_date_accepted     2003-06-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2003
_journal_volume     59
_journal_issue      7
_journal_page_first     o1033
_journal_page_last     o1035
_journal_paper_category     EO
_publ_contact_author
;
     Maruthai Nallu
     Department of Chemistry
     Bharathidasan University
     Tiruchirappalli - 620 024
     Tamil Nadu, India
;
_publ_contact_author_email     'mnalv2003@yahoo.com'
_publ_contact_author_phone     '0091-431-2407053'
_publ_section_title
;
2-Naphthyl 4-toluenesulfonate: supramolecular aggregation through C-H...O
and C-H...π interactions
;
loop_
    _publ_author_name
    _publ_author_address
    'Nagarajan Vembu'
;     Department of Chemistry
      Bharathidasan University
      Tiruchirappalli   620 024, INDIA
;
    'Maruthai Nallu'
;     Department of Chemistry
      Bharathidasan University
      Tiruchirappalli   620 024, INDIA
;
    'Elinor C. Spencer'
;     Department of Chemistry
      Durham University
      Durham DH1 3LE, England
;
    'Judith A. K. Howard'
;     Department of Chemistry
      Durham University
      Durham DH1 3LE, England
;
