##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2010-06-20
_journal_date_accepted     2010-06-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      7
_journal_page_first     o1863
_journal_page_last     o1863
_journal_paper_category     QO
_journal_coeditor_code     HB5512
_publ_contact_author_name     ' Julio Zukerman-Schpector '
_publ_contact_author_address
;
Department of Chemistry,
Universidade Federal de São Carlos,
13565-905 São Carlos
SP
Brazil
;
_publ_contact_author_email     julio@power.ufscar.br
_publ_contact_author_fax     ' 55 16 33518208 '
_publ_contact_author_phone     ' 55 16 33518350 '
_publ_section_title
;
3,3-Bis[(4-chlorophenyl)sulfanyl]-1-methylpiperidin-2-one
;
loop_
    _publ_author_name
    _publ_author_address
    'Zukerman-Schpector, Julio'
;
Department of Chemistry,
Universidade Federal de São Carlos,
13565-905 São Carlos
SP
Brazil
;
    'De Simone, Carlos A.'
;
Instituto de Química e Biotecnologia
Universidade Federal de Alagoas,
57072-970 Maceió, AL
Brazil
;
    'Olivato, Paulo R.'
;
Chemistry Institute
Universidade de São Paulo,
05508-000 São Paulo-SP
Brazil
;
    'Cerqueira Jr, Carlos R.'
;
Chemistry Institute
Universidade de São Paulo,
05508-000 São Paulo-SP
Brazil
;
    'Santos, Jean M. M.'
;
Chemistry Institute
Universidade de São Paulo,
05508-000 São Paulo-SP
Brazil
;
    'Tiekink, Edward R. T.'
;
Department of Chemistry,
University of Malaya,
50603 Kuala Lumpur,
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3,3-Bis[(4-chlorophenyl)sulfanyl]-1-methylpiperidin-2-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H17 Cl2 N O S2'
_chemical_formula_sum     'C18 H17 Cl2 N O S2'
_chemical_formula_iupac     'C18 H17 Cl2 N O S2'
_chemical_formula_weight     398.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.0313(2)
_cell_length_b     9.7460(2)
_cell_length_c     24.2623(7)
_cell_angle_alpha     90.00
_cell_angle_beta     94.0767(12)
_cell_angle_gamma     90.00
_cell_volume     1894.28(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10679
_cell_measurement_theta_min     2.9
_cell_measurement_theta_max     27.5
_cell_measurement_temperature     290(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.29
_exptl_crystal_density_diffrn     1.397
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     824
_exptl_absorpt_coefficient_mu     0.568
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.82
_exptl_absorpt_correction_T_max     0.85
_exptl_special_details
;
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'CCD rotation images'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12888
_diffrn_reflns_av_R_equivalents     0.049
_diffrn_reflns_av_sigmaI/netI     0.031
_diffrn_reflns_theta_min     3.3
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_decay_%     '<1'
_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 >
σ(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     3288
_reflns_number_gt     2778
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0522
_refine_ls_R_factor_gt     0.0433
_refine_ls_wR_factor_gt     0.1122
_refine_ls_wR_factor_ref     0.1211
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     3288
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0558P)²+0.7580P] 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     0.000
_refine_ls_shift/su_max_lt     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.369
_refine_diff_density_min     -0.380
_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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction
     'DENZO (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                      'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    C C2 0.3322(3) 0.3195(2) 0.66893(9) 0.0514(5) Uani d . 1 . .
    C C3 0.4451(2) 0.2265(2) 0.70636(9) 0.0490(5) Uani d . 1 . .
    C C4 0.3506(3) 0.1218(2) 0.73838(9) 0.0527(5) Uani d . 1 . .
    H H4A 0.3189 0.0448 0.7145 0.063 Uiso calc R 1 . .
    H H4B 0.4223 0.0876 0.7692 0.063 Uiso calc R 1 . .
    C C5 0.1959(3) 0.1856(3) 0.75971(10) 0.0629(6) Uani d . 1 . .
    H H5A 0.1407 0.1199 0.7823 0.075 Uiso calc R 1 . .
    H H5B 0.2264 0.2650 0.7823 0.075 Uiso calc R 1 . .
    C C6 0.0808(3) 0.2277(3) 0.71127(11) 0.0697(7) Uani d . 1 . .
    H H6A 0.0309 0.1464 0.6940 0.084 Uiso calc R 1 . .
    H H6B -0.0085 0.2835 0.7243 0.084 Uiso calc R 1 . .
    C C7 0.6208(2) 0.2649(2) 0.81264(9) 0.0520(5) Uani d . 1 . .
    C C8 0.7382(3) 0.1601(2) 0.81591(10) 0.0557(5) Uani d . 1 . .
    H H8 0.7841 0.1296 0.7840 0.067 Uiso calc R 1 . .
    C C9 0.7876(3) 0.1008(2) 0.86615(11) 0.0632(6) Uani d . 1 . .
    H H9 0.8659 0.0303 0.8681 0.076 Uiso calc R 1 . .
    C C10 0.7204(3) 0.1464(3) 0.91293(11) 0.0678(7) Uani d . 1 . .
    C C11 0.6026(3) 0.2500(3) 0.91080(11) 0.0756(7) Uani d . 1 . .
    H H11 0.5572 0.2800 0.9429 0.091 Uiso calc R 1 . .
    C C12 0.5534(3) 0.3082(3) 0.86065(10) 0.0673(7) Uani d . 1 . .
    H H12 0.4737 0.3776 0.8589 0.081 Uiso calc R 1 . .
    C C13 0.4783(3) 0.0506(2) 0.61552(9) 0.0572(5) Uani d . 1 . .
    C C14 0.4608(3) -0.0901(3) 0.61981(11) 0.0687(6) Uani d . 1 . .
    H H14 0.5093 -0.1360 0.6505 0.082 Uiso calc R 1 . .
    C C15 0.3712(4) -0.1629(3) 0.57846(13) 0.0814(8) Uani d . 1 . .
    H H15 0.3600 -0.2576 0.5811 0.098 Uiso calc R 1 . .
    C C16 0.2998(3) -0.0938(4) 0.53379(12) 0.0798(8) Uani d . 1 . .
    C C17 0.3157(4) 0.0450(4) 0.52858(12) 0.0869(9) Uani d . 1 . .
    H H17 0.2660 0.0900 0.4979 0.104 Uiso calc R 1 . .
    C C18 0.4061(4) 0.1180(3) 0.56924(11) 0.0744(7) Uani d . 1 . .
    H H18 0.4188 0.2123 0.5657 0.089 Uiso calc R 1 . .
    C C19 0.0614(4) 0.3812(3) 0.62912(13) 0.0835(8) Uani d . 1 . .
    H H19A 0.0725 0.4778 0.6362 0.125 Uiso calc R 1 . .
    H H19B -0.0530 0.3545 0.6314 0.125 Uiso calc R 1 . .
    H H19C 0.0954 0.3612 0.5928 0.125 Uiso calc R 1 . .
    O O1 0.3934(2) 0.40242(17) 0.63843(7) 0.0719(5) Uani d . 1 . .
    Cl Cl1 0.78388(14) 0.07472(10) 0.97627(4) 0.1129(3) Uani d . 1 . .
    Cl Cl2 0.19021(13) -0.18374(14) 0.48074(4) 0.1289(4) Uani d . 1 . .
    S S1 0.56494(8) 0.35278(6) 0.75025(3) 0.0615(2) Uani d . 1 . .
    S S2 0.60276(7) 0.14457(7) 0.66590(3) 0.0638(2) Uani d . 1 . .
    N N1 0.1666(2) 0.3052(2) 0.67012(8) 0.0589(5) Uani d . 1 . .
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
    C2 O1 . 1.222(3) ?
    C2 N1 . 1.340(3) ?
    C2 C3 . 1.533(3) ?
    C3 C4 . 1.518(3) ?
    C3 S2 . 1.839(2) ?
    C3 S1 . 1.851(2) ?
    C4 C5 . 1.513(3) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 C6 . 1.500(3) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 N1 . 1.463(3) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C12 . 1.385(3) ?
    C7 C8 . 1.388(3) ?
    C7 S1 . 1.769(2) ?
    C8 C9 . 1.381(3) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.365(4) ?
    C9 H9 . 0.9300 ?
    C10 C11 . 1.382(4) ?
    C10 Cl1 . 1.731(3) ?
    C11 C12 . 1.375(4) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.383(4) ?
    C13 C18 . 1.391(3) ?
    C13 S2 . 1.777(2) ?
    C14 C15 . 1.388(4) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.367(4) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.366(4) ?
    C16 Cl2 . 1.743(3) ?
    C17 C18 . 1.380(4) ?
    C17 H17 . 0.9300 ?
    C18 H18 . 0.9300 ?
    C19 N1 . 1.460(3) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
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 C2 N1 . . 121.6(2) ?
    O1 C2 C3 . . 120.21(19) ?
    N1 C2 C3 . . 118.18(19) ?
    C4 C3 C2 . . 113.84(17) ?
    C4 C3 S2 . . 111.66(14) ?
    C2 C3 S2 . . 109.95(14) ?
    C4 C3 S1 . . 114.26(15) ?
    C2 C3 S1 . . 102.08(13) ?
    S2 C3 S1 . . 104.26(10) ?
    C5 C4 C3 . . 110.55(17) ?
    C5 C4 H4A . . 109.5 ?
    C3 C4 H4A . . 109.5 ?
    C5 C4 H4B . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 108.1 ?
    C6 C5 C4 . . 108.67(19) ?
    C6 C5 H5A . . 110.0 ?
    C4 C5 H5A . . 110.0 ?
    C6 C5 H5B . . 110.0 ?
    C4 C5 H5B . . 110.0 ?
    H5A C5 H5B . . 108.3 ?
    N1 C6 C5 . . 112.44(19) ?
    N1 C6 H6A . . 109.1 ?
    C5 C6 H6A . . 109.1 ?
    N1 C6 H6B . . 109.1 ?
    C5 C6 H6B . . 109.1 ?
    H6A C6 H6B . . 107.8 ?
    C12 C7 C8 . . 118.7(2) ?
    C12 C7 S1 . . 118.79(17) ?
    C8 C7 S1 . . 122.34(17) ?
    C9 C8 C7 . . 120.6(2) ?
    C9 C8 H8 . . 119.7 ?
    C7 C8 H8 . . 119.7 ?
    C10 C9 C8 . . 119.5(2) ?
    C10 C9 H9 . . 120.3 ?
    C8 C9 H9 . . 120.3 ?
    C9 C10 C11 . . 121.1(2) ?
    C9 C10 Cl1 . . 119.9(2) ?
    C11 C10 Cl1 . . 119.0(2) ?
    C12 C11 C10 . . 119.2(2) ?
    C12 C11 H11 . . 120.4 ?
    C10 C11 H11 . . 120.4 ?
    C11 C12 C7 . . 120.9(2) ?
    C11 C12 H12 . . 119.5 ?
    C7 C12 H12 . . 119.5 ?
    C14 C13 C18 . . 119.3(2) ?
    C14 C13 S2 . . 120.93(19) ?
    C18 C13 S2 . . 119.6(2) ?
    C13 C14 C15 . . 120.2(3) ?
    C13 C14 H14 . . 119.9 ?
    C15 C14 H14 . . 119.9 ?
    C16 C15 C14 . . 119.2(3) ?
    C16 C15 H15 . . 120.4 ?
    C14 C15 H15 . . 120.4 ?
    C17 C16 C15 . . 121.6(3) ?
    C17 C16 Cl2 . . 118.4(3) ?
    C15 C16 Cl2 . . 119.9(3) ?
    C16 C17 C18 . . 119.5(3) ?
    C16 C17 H17 . . 120.2 ?
    C18 C17 H17 . . 120.2 ?
    C17 C18 C13 . . 120.1(3) ?
    C17 C18 H18 . . 119.9 ?
    C13 C18 H18 . . 119.9 ?
    N1 C19 H19A . . 109.5 ?
    N1 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    N1 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C7 S1 C3 . . 105.06(10) ?
    C13 S2 C3 . . 102.48(9) ?
    C2 N1 C19 . . 117.4(2) ?
    C2 N1 C6 . . 125.80(19) ?
    C19 N1 C6 . . 116.7(2) ?
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 C2 C3 C4 . . . . -175.5(2) ?
    N1 C2 C3 C4 . . . . 3.4(3) ?
    O1 C2 C3 S2 . . . . -49.4(2) ?
    N1 C2 C3 S2 . . . . 129.55(18) ?
    O1 C2 C3 S1 . . . . 60.9(2) ?
    N1 C2 C3 S1 . . . . -120.22(18) ?
    C2 C3 C4 C5 . . . . -40.9(2) ?
    S2 C3 C4 C5 . . . . -166.11(15) ?
    S1 C3 C4 C5 . . . . 75.9(2) ?
    C3 C4 C5 C6 . . . . 63.6(2) ?
    C4 C5 C6 N1 . . . . -48.4(3) ?
    C12 C7 C8 C9 . . . . -0.4(3) ?
    S1 C7 C8 C9 . . . . 175.18(17) ?
    C7 C8 C9 C10 . . . . -0.3(3) ?
    C8 C9 C10 C11 . . . . 0.6(4) ?
    C8 C9 C10 Cl1 . . . . -178.95(18) ?
    C9 C10 C11 C12 . . . . -0.3(4) ?
    Cl1 C10 C11 C12 . . . . 179.3(2) ?
    C10 C11 C12 C7 . . . . -0.3(4) ?
    C8 C7 C12 C11 . . . . 0.7(4) ?
    S1 C7 C12 C11 . . . . -175.0(2) ?
    C18 C13 C14 C15 . . . . -0.4(4) ?
    S2 C13 C14 C15 . . . . -176.2(2) ?
    C13 C14 C15 C16 . . . . -0.5(4) ?
    C14 C15 C16 C17 . . . . 0.6(4) ?
    C14 C15 C16 Cl2 . . . . 178.7(2) ?
    C15 C16 C17 C18 . . . . 0.0(5) ?
    Cl2 C16 C17 C18 . . . . -178.1(2) ?
    C16 C17 C18 C13 . . . . -0.9(4) ?
    C14 C13 C18 C17 . . . . 1.1(4) ?
    S2 C13 C18 C17 . . . . 177.0(2) ?
    C12 C7 S1 C3 . . . . -113.91(19) ?
    C8 C7 S1 C3 . . . . 70.55(19) ?
    C4 C3 S1 C7 . . . . 29.71(18) ?
    C2 C3 S1 C7 . . . . 153.07(14) ?
    S2 C3 S1 C7 . . . . -92.45(12) ?
    C14 C13 S2 C3 . . . . -104.0(2) ?
    C18 C13 S2 C3 . . . . 80.2(2) ?
    C4 C3 S2 C13 . . . . 67.21(17) ?
    C2 C3 S2 C13 . . . . -60.15(16) ?
    S1 C3 S2 C13 . . . . -168.93(11) ?
    O1 C2 N1 C19 . . . . 6.9(3) ?
    C3 C2 N1 C19 . . . . -172.0(2) ?
    O1 C2 N1 C6 . . . . -168.6(2) ?
    C3 C2 N1 C6 . . . . 12.5(3) ?
    C5 C6 N1 C2 . . . . 11.0(3) ?
    C5 C6 N1 C19 . . . . -164.5(2) ?
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
    C9 H9 O1 2_646 0.93 2.32 3.218(3) 164
    C11 H11 Cl2 2_556 0.93 2.83 3.708(3) 157
    C19 H19a Cg1 2_546 0.96 2.95 3.676(3) 133
