##############################################################################
###                                                                        ###
###        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     2010-04-23
_journal_date_accepted     2010-04-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      5
_journal_page_first     o1218
_journal_page_last     o1218
_journal_paper_category     QO
_journal_coeditor_code     HB5415
_publ_contact_author_name     ' Edward RT Tiekink '
_publ_contact_author_address
;
Department of Chemistry, University of Malaya,
50603 Kuala Lumpur, Malaysia
;
_publ_contact_author_email
;
edward.tiekink@gmail.com
;
_publ_contact_author_fax     ' +60 3 7967 4193 '
_publ_contact_author_phone     ' +60 3 7967 6775 '
_publ_section_title
;
N,N-Dibenzyl-4-methylbenzenesulfonamide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Khan, Islam Ullah'
;
Additional correspondence author, e-mail: iuklodhi@yahoo.com.
;
;
Materials Chemistry Laboratory, Department of Chemistry, Government College
University, Lahore 54000, Pakistan
;
    'Ahmad, Waqar' .
;
Materials Chemistry Laboratory, Department of Chemistry, Government College
University, Lahore 54000, Pakistan
;
    'Sharif, Shahzad' .
;
Materials Chemistry Laboratory, Department of Chemistry, Government College
University, Lahore 54000, Pakistan
;
    'Ali, Salamat' .
;
Department of Physics, Government College University, Lahore 54000, Pakistan
;
    'Tiekink, Edward R. T.' .
;
Department of Chemistry, University of Malaya,
50603 Kuala Lumpur, Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N,N-Dibenzyl-4-methylbenzenesulfonamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C21 H21 N O2 S'
_chemical_formula_sum     'C21 H21 N O2 S'
_chemical_formula_iupac     'C21 H21 N O2 S'
_chemical_formula_weight     351.45
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_space_group_name_Hall     'P 2c -2ac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x+1/2, y, z+1/2'
    'x+1/2, -y, z'
_cell_length_a     27.7716(15)
_cell_length_b     5.9523(3)
_cell_length_c     22.3140(12)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3688.6(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1938
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     23.9
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.39
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.07
_exptl_crystal_density_diffrn     1.266
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1488
_exptl_absorpt_coefficient_mu     0.189
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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 APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     51453
_diffrn_reflns_av_R_equivalents     0.122
_diffrn_reflns_av_sigmaI/netI     0.086
_diffrn_reflns_theta_min     1.5
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -33
_diffrn_reflns_limit_h_max     33
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
2σ(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     6474
_reflns_number_gt     3191
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.158
_refine_ls_R_factor_gt     0.062
_refine_ls_wR_factor_gt     0.157
_refine_ls_wR_factor_ref     0.232
_refine_ls_goodness_of_fit_ref     1.02
_refine_ls_restrained_S_all     1.02
_refine_ls_number_reflns     6474
_refine_ls_number_parameters     453
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.1204P)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     ?
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.31
_refine_diff_density_min     -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 3144 Friedel pairs'
_refine_ls_abs_structure_Flack     0.18(17)
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     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), QMol (Gans & Shalloway, 2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material     'publCIF (Westrip, 2010)'
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 0.92190(7) 0.3770(3) 0.10735(10) 0.0630(6) Uani d . 1 . .
    O O1 0.9371(2) 0.2775(9) 0.0517(3) 0.0870(19) Uani d . 1 . .
    O O2 0.9176(2) 0.2351(9) 0.1592(3) 0.0848(17) Uani d . 1 . .
    N N1 0.95928(19) 0.5761(9) 0.1242(3) 0.0587(17) Uani d . 1 . .
    C C1 0.8657(2) 0.5026(11) 0.0928(3) 0.058(2) Uani d . 1 . .
    C C2 0.8521(3) 0.6993(12) 0.1184(4) 0.070(2) Uani d . 1 . .
    H H2 0.8730 0.7759 0.1438 0.084 Uiso calc R 1 . .
    C C3 0.8066(3) 0.7853(13) 0.1061(4) 0.069(2) Uani d . 1 . .
    H H3 0.7982 0.9257 0.1211 0.083 Uiso calc R 1 . .
    C C4 0.7749(3) 0.6720(14) 0.0735(4) 0.071(2) Uani d . 1 . .
    C C5 0.7891(3) 0.4704(15) 0.0470(4) 0.079(2) Uani d . 1 . .
    H H5 0.7678 0.3908 0.0229 0.095 Uiso calc R 1 . .
    C C6 0.8337(3) 0.3923(14) 0.0565(4) 0.076(2) Uani d . 1 . .
    H H6 0.8432 0.2596 0.0379 0.091 Uiso calc R 1 . .
    C C7 0.7245(3) 0.7664(17) 0.0596(4) 0.098(3) Uani d . 1 . .
    H H7A 0.7007 0.6815 0.0811 0.148 Uiso calc R 1 . .
    H H7B 0.7184 0.7556 0.0174 0.148 Uiso calc R 1 . .
    H H7C 0.7230 0.9210 0.0717 0.148 Uiso calc R 1 . .
    C C8 0.9737(3) 0.7298(12) 0.0754(4) 0.073(2) Uani d . 1 . .
    H H8A 0.9625 0.8801 0.0847 0.087 Uiso calc R 1 . .
    H H8B 0.9582 0.6827 0.0385 0.087 Uiso calc R 1 . .
    C C9 1.0275(3) 0.7360(11) 0.0659(3) 0.059(2) Uani d . 1 . .
    C C10 1.0507(3) 0.5595(13) 0.0392(4) 0.073(2) Uani d . 1 . .
    H H10 1.0333 0.4332 0.0275 0.088 Uiso calc R 1 . .
    C C11 1.0993(4) 0.5681(16) 0.0296(4) 0.086(3) Uani d . 1 . .
    H H11 1.1150 0.4459 0.0124 0.103 Uiso calc R 1 . .
    C C12 1.1244(4) 0.752(2) 0.0447(5) 0.089(3) Uani d . 1 . .
    H H12 1.1573 0.7560 0.0367 0.107 Uiso calc R 1 . .
    C C13 1.1041(4) 0.9255(19) 0.0706(5) 0.098(3) Uani d . 1 . .
    H H13 1.1225 1.0488 0.0819 0.117 Uiso calc R 1 . .
    C C14 1.0545(4) 0.9232(12) 0.0808(4) 0.084(3) Uani d . 1 . .
    H H14 1.0396 1.0478 0.0978 0.101 Uiso calc R 1 . .
    C C15 0.9642(3) 0.6567(13) 0.1858(4) 0.073(2) Uani d . 1 . .
    H H15A 0.9418 0.5757 0.2112 0.087 Uiso calc R 1 . .
    H H15B 0.9557 0.8146 0.1872 0.087 Uiso calc R 1 . .
    C C16 1.0142(3) 0.6280(13) 0.2104(3) 0.062(2) Uani d . 1 . .
    C C17 1.0412(3) 0.4396(14) 0.2004(4) 0.084(3) Uani d . 1 . .
    H H17 1.0289 0.3236 0.1771 0.101 Uiso calc R 1 . .
    C C18 1.0867(4) 0.4208(19) 0.2247(5) 0.105(3) Uani d . 1 . .
    H H18 1.1054 0.2951 0.2162 0.126 Uiso calc R 1 . .
    C C19 1.1038(4) 0.579(2) 0.2598(5) 0.107(3) Uani d . 1 . .
    H H19 1.1340 0.5601 0.2773 0.129 Uiso calc R 1 . .
    C C20 1.0794(5) 0.762(2) 0.2706(5) 0.112(4) Uani d . 1 . .
    H H20 1.0930 0.8742 0.2942 0.135 Uiso calc R 1 . .
    C C21 1.0328(4) 0.7916(15) 0.2468(4) 0.092(3) Uani d . 1 . .
    H H21 1.0151 0.9197 0.2557 0.110 Uiso calc R 1 . .
    S S2 0.61516(7) -0.1198(3) 0.85180(11) 0.0668(6) Uani d . 1 . .
    O O3 0.6084(2) -0.2503(10) 0.7995(3) 0.099(2) Uani d . 1 . .
    O O4 0.6322(2) -0.2288(9) 0.9045(3) 0.0878(18) Uani d . 1 . .
    N N2 0.65232(19) 0.0765(9) 0.8363(2) 0.0564(16) Uani d . 1 . .
    C C22 0.5594(3) 0.0061(12) 0.8705(3) 0.061(2) Uani d . 1 . .
    C C23 0.5302(3) -0.0963(13) 0.9120(4) 0.080(3) Uani d . 1 . .
    H H23 0.5399 -0.2277 0.9310 0.096 Uiso calc R 1 . .
    C C24 0.4862(3) -0.0013(16) 0.9251(4) 0.086(3) Uani d . 1 . .
    H H24 0.4664 -0.0718 0.9529 0.103 Uiso calc R 1 . .
    C C25 0.4706(3) 0.1944(15) 0.8985(4) 0.072(2) Uani d . 1 . .
    C C26 0.5017(3) 0.2958(14) 0.8591(5) 0.090(3) Uani d . 1 . .
    H H26 0.4927 0.4304 0.8411 0.108 Uiso calc R 1 . .
    C C27 0.5448(3) 0.2057(13) 0.8459(4) 0.083(3) Uani d . 1 . .
    H H27 0.5652 0.2805 0.8194 0.100 Uiso calc R 1 . .
    C C28 0.4230(3) 0.297(2) 0.9128(5) 0.117(4) Uani d . 1 . .
    H H28A 0.4278 0.4323 0.9354 0.176 Uiso calc R 1 . .
    H H28B 0.4042 0.1929 0.9360 0.176 Uiso calc R 1 . .
    H H28C 0.4063 0.3313 0.8763 0.176 Uiso calc R 1 . .
    C C29 0.6577(3) 0.1596(13) 0.7761(4) 0.073(2) Uani d . 1 . .
    H H29A 0.6498 0.3184 0.7757 0.088 Uiso calc R 1 . .
    H H29B 0.6347 0.0832 0.7506 0.088 Uiso calc R 1 . .
    C C30 0.7073(3) 0.1295(13) 0.7501(3) 0.060(2) Uani d . 1 . .
    C C31 0.7283(4) 0.2922(14) 0.7144(4) 0.081(3) Uani d . 1 . .
    H H31 0.7115 0.4240 0.7064 0.097 Uiso calc R 1 . .
    C C32 0.7737(4) 0.2633(19) 0.6904(5) 0.105(3) Uani d . 1 . .
    H H32 0.7868 0.3728 0.6657 0.125 Uiso calc R 1 . .
    C C33 0.7993(4) 0.071(2) 0.7034(5) 0.102(3) Uani d . 1 . .
    H H33 0.8304 0.0529 0.6888 0.122 Uiso calc R 1 . .
    C C34 0.7786(4) -0.0930(19) 0.7379(5) 0.103(3) Uani d . 1 . .
    H H34 0.7953 -0.2252 0.7458 0.124 Uiso calc R 1 . .
    C C35 0.7336(3) -0.0629(14) 0.7607(4) 0.080(3) Uani d . 1 . .
    H H35 0.7202 -0.1757 0.7842 0.096 Uiso calc R 1 . .
    C C36 0.6680(3) 0.2290(12) 0.8854(4) 0.070(2) Uani d . 1 . .
    H H36A 0.6577 0.3809 0.8764 0.084 Uiso calc R 1 . .
    H H36B 0.6526 0.1835 0.9225 0.084 Uiso calc R 1 . .
    C C37 0.7209(3) 0.2269(13) 0.8937(4) 0.063(2) Uani d . 1 . .
    C C38 0.7496(4) 0.4127(12) 0.8793(4) 0.083(3) Uani d . 1 . .
    H H38 0.7350 0.5442 0.8658 0.099 Uiso calc R 1 . .
    C C39 0.7983(4) 0.4037(18) 0.8846(5) 0.096(3) Uani d . 1 . .
    H H39 0.8163 0.5284 0.8735 0.115 Uiso calc R 1 . .
    C C40 0.8216(4) 0.218(2) 0.9058(5) 0.098(3) Uani d . 1 . .
    H H40 0.8550 0.2138 0.9087 0.118 Uiso calc R 1 . .
    C C41 0.7942(4) 0.0384(16) 0.9226(4) 0.088(3) Uani d . 1 . .
    H H41 0.8090 -0.0887 0.9383 0.105 Uiso calc R 1 . .
    C C42 0.7448(3) 0.0437(12) 0.9164(4) 0.071(2) Uani d . 1 . .
    H H42 0.7270 -0.0814 0.9280 0.086 Uiso calc R 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
    S1 O2 . 1.437(6) ?
    S1 O1 . 1.438(6) ?
    S1 N1 . 1.620(6) ?
    S1 C1 . 1.761(7) ?
    N1 C15 . 1.463(9) ?
    N1 C8 . 1.477(9) ?
    C1 C2 . 1.356(9) ?
    C1 C6 . 1.371(10) ?
    C2 C3 . 1.392(10) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.326(11) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.395(11) ?
    C4 C7 . 1.539(11) ?
    C5 C6 . 1.339(11) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 C9 . 1.509(11) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.369(10) ?
    C9 C14 . 1.385(10) ?
    C10 C11 . 1.369(11) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.339(13) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.312(14) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.397(13) ?
    C13 H13 . 0.9300 ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.501(11) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.368(11) ?
    C16 C21 . 1.370(11) ?
    C17 C18 . 1.379(13) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.313(14) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.306(15) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.410(14) ?
    C20 H20 . 0.9300 ?
    C21 H21 . 0.9300 ?
    S2 O3 . 1.415(6) ?
    S2 O4 . 1.424(6) ?
    S2 N2 . 1.597(6) ?
    S2 C22 . 1.770(7) ?
    N2 C29 . 1.439(10) ?
    N2 C36 . 1.488(9) ?
    C22 C27 . 1.370(10) ?
    C22 C23 . 1.375(10) ?
    C23 C24 . 1.376(11) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.377(12) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.373(12) ?
    C25 C28 . 1.491(12) ?
    C26 C27 . 1.345(12) ?
    C26 H26 . 0.9300 ?
    C27 H27 . 0.9300 ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C29 C30 . 1.507(11) ?
    C29 H29A . 0.9700 ?
    C29 H29B . 0.9700 ?
    C30 C35 . 1.379(10) ?
    C30 C31 . 1.382(11) ?
    C31 C32 . 1.379(13) ?
    C31 H31 . 0.9300 ?
    C32 C33 . 1.378(14) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.371(14) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.360(12) ?
    C34 H34 . 0.9300 ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.480(11) ?
    C36 H36A . 0.9700 ?
    C36 H36B . 0.9700 ?
    C37 C42 . 1.373(10) ?
    C37 C38 . 1.400(11) ?
    C38 C39 . 1.359(12) ?
    C38 H38 . 0.9300 ?
    C39 C40 . 1.366(14) ?
    C39 H39 . 0.9300 ?
    C40 C41 . 1.363(13) ?
    C40 H40 . 0.9300 ?
    C41 C42 . 1.379(11) ?
    C41 H41 . 0.9300 ?
    C42 H42 . 0.9300 ?
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
    O2 S1 O1 . . 118.5(3) ?
    O2 S1 N1 . . 107.3(3) ?
    O1 S1 N1 . . 108.3(3) ?
    O2 S1 C1 . . 108.9(3) ?
    O1 S1 C1 . . 106.0(4) ?
    N1 S1 C1 . . 107.4(3) ?
    C15 N1 C8 . . 117.7(6) ?
    C15 N1 S1 . . 121.2(5) ?
    C8 N1 S1 . . 117.1(5) ?
    C2 C1 C6 . . 118.8(7) ?
    C2 C1 S1 . . 122.4(6) ?
    C6 C1 S1 . . 118.7(6) ?
    C1 C2 C3 . . 119.2(7) ?
    C1 C2 H2 . . 120.4 ?
    C3 C2 H2 . . 120.4 ?
    C4 C3 C2 . . 121.6(7) ?
    C4 C3 H3 . . 119.2 ?
    C2 C3 H3 . . 119.2 ?
    C3 C4 C5 . . 118.8(7) ?
    C3 C4 C7 . . 121.9(8) ?
    C5 C4 C7 . . 119.1(8) ?
    C6 C5 C4 . . 119.6(7) ?
    C6 C5 H5 . . 120.2 ?
    C4 C5 H5 . . 120.2 ?
    C5 C6 C1 . . 121.8(7) ?
    C5 C6 H6 . . 119.1 ?
    C1 C6 H6 . . 119.1 ?
    C4 C7 H7A . . 109.5 ?
    C4 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C4 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N1 C8 C9 . . 112.8(6) ?
    N1 C8 H8A . . 109.0 ?
    C9 C8 H8A . . 109.0 ?
    N1 C8 H8B . . 109.0 ?
    C9 C8 H8B . . 109.0 ?
    H8A C8 H8B . . 107.8 ?
    C10 C9 C14 . . 117.8(7) ?
    C10 C9 C8 . . 120.6(7) ?
    C14 C9 C8 . . 121.5(7) ?
    C11 C10 C9 . . 120.3(8) ?
    C11 C10 H10 . . 119.8 ?
    C9 C10 H10 . . 119.8 ?
    C12 C11 C10 . . 120.3(9) ?
    C12 C11 H11 . . 119.8 ?
    C10 C11 H11 . . 119.8 ?
    C13 C12 C11 . . 122.0(9) ?
    C13 C12 H12 . . 119.0 ?
    C11 C12 H12 . . 119.0 ?
    C12 C13 C14 . . 119.3(9) ?
    C12 C13 H13 . . 120.4 ?
    C14 C13 H13 . . 120.4 ?
    C9 C14 C13 . . 120.2(8) ?
    C9 C14 H14 . . 119.9 ?
    C13 C14 H14 . . 119.9 ?
    N1 C15 C16 . . 113.1(6) ?
    N1 C15 H15A . . 109.0 ?
    C16 C15 H15A . . 109.0 ?
    N1 C15 H15B . . 109.0 ?
    C16 C15 H15B . . 109.0 ?
    H15A C15 H15B . . 107.8 ?
    C17 C16 C21 . . 118.1(8) ?
    C17 C16 C15 . . 122.8(8) ?
    C21 C16 C15 . . 119.0(8) ?
    C16 C17 C18 . . 120.4(9) ?
    C16 C17 H17 . . 119.8 ?
    C18 C17 H17 . . 119.8 ?
    C19 C18 C17 . . 120.5(10) ?
    C19 C18 H18 . . 119.7 ?
    C17 C18 H18 . . 119.7 ?
    C20 C19 C18 . . 121.3(11) ?
    C20 C19 H19 . . 119.3 ?
    C18 C19 H19 . . 119.3 ?
    C19 C20 C21 . . 120.7(11) ?
    C19 C20 H20 . . 119.6 ?
    C21 C20 H20 . . 119.6 ?
    C16 C21 C20 . . 118.8(9) ?
    C16 C21 H21 . . 120.6 ?
    C20 C21 H21 . . 120.6 ?
    O3 S2 O4 . . 118.3(4) ?
    O3 S2 N2 . . 108.0(4) ?
    O4 S2 N2 . . 107.3(3) ?
    O3 S2 C22 . . 108.2(4) ?
    O4 S2 C22 . . 106.9(4) ?
    N2 S2 C22 . . 107.9(3) ?
    C29 N2 C36 . . 116.6(6) ?
    C29 N2 S2 . . 121.4(5) ?
    C36 N2 S2 . . 118.5(5) ?
    C27 C22 C23 . . 118.7(7) ?
    C27 C22 S2 . . 122.0(6) ?
    C23 C22 S2 . . 119.2(6) ?
    C22 C23 C24 . . 119.0(8) ?
    C22 C23 H23 . . 120.5 ?
    C24 C23 H23 . . 120.5 ?
    C23 C24 C25 . . 122.4(8) ?
    C23 C24 H24 . . 118.8 ?
    C25 C24 H24 . . 118.8 ?
    C26 C25 C24 . . 116.7(8) ?
    C26 C25 C28 . . 121.0(9) ?
    C24 C25 C28 . . 122.2(9) ?
    C27 C26 C25 . . 121.7(8) ?
    C27 C26 H26 . . 119.1 ?
    C25 C26 H26 . . 119.1 ?
    C26 C27 C22 . . 121.3(8) ?
    C26 C27 H27 . . 119.3 ?
    C22 C27 H27 . . 119.3 ?
    C25 C28 H28A . . 109.5 ?
    C25 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C25 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    N2 C29 C30 . . 114.5(6) ?
    N2 C29 H29A . . 108.6 ?
    C30 C29 H29A . . 108.6 ?
    N2 C29 H29B . . 108.6 ?
    C30 C29 H29B . . 108.6 ?
    H29A C29 H29B . . 107.6 ?
    C35 C30 C31 . . 117.2(8) ?
    C35 C30 C29 . . 121.1(8) ?
    C31 C30 C29 . . 121.6(7) ?
    C32 C31 C30 . . 121.4(9) ?
    C32 C31 H31 . . 119.3 ?
    C30 C31 H31 . . 119.3 ?
    C33 C32 C31 . . 119.6(10) ?
    C33 C32 H32 . . 120.2 ?
    C31 C32 H32 . . 120.2 ?
    C34 C33 C32 . . 119.5(10) ?
    C34 C33 H33 . . 120.2 ?
    C32 C33 H33 . . 120.2 ?
    C35 C34 C33 . . 120.1(10) ?
    C35 C34 H34 . . 119.9 ?
    C33 C34 H34 . . 119.9 ?
    C34 C35 C30 . . 122.1(9) ?
    C34 C35 H35 . . 118.9 ?
    C30 C35 H35 . . 118.9 ?
    C37 C36 N2 . . 112.2(6) ?
    C37 C36 H36A . . 109.2 ?
    N2 C36 H36A . . 109.2 ?
    C37 C36 H36B . . 109.2 ?
    N2 C36 H36B . . 109.2 ?
    H36A C36 H36B . . 107.9 ?
    C42 C37 C38 . . 115.9(8) ?
    C42 C37 C36 . . 122.2(8) ?
    C38 C37 C36 . . 121.9(8) ?
    C39 C38 C37 . . 121.0(8) ?
    C39 C38 H38 . . 119.5 ?
    C37 C38 H38 . . 119.5 ?
    C38 C39 C40 . . 122.2(9) ?
    C38 C39 H39 . . 118.9 ?
    C40 C39 H39 . . 118.9 ?
    C41 C40 C39 . . 117.7(9) ?
    C41 C40 H40 . . 121.1 ?
    C39 C40 H40 . . 121.1 ?
    C40 C41 C42 . . 120.6(9) ?
    C40 C41 H41 . . 119.7 ?
    C42 C41 H41 . . 119.7 ?
    C37 C42 C41 . . 122.4(8) ?
    C37 C42 H42 . . 118.8 ?
    C41 C42 H42 . . 118.8 ?
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
    O2 S1 N1 C15 . . . . -29.7(6) ?
    O1 S1 N1 C15 . . . . -158.6(5) ?
    C1 S1 N1 C15 . . . . 87.3(6) ?
    O2 S1 N1 C8 . . . . 173.4(5) ?
    O1 S1 N1 C8 . . . . 44.5(6) ?
    C1 S1 N1 C8 . . . . -69.6(6) ?
    O2 S1 C1 C2 . . . . 88.0(7) ?
    O1 S1 C1 C2 . . . . -143.5(7) ?
    N1 S1 C1 C2 . . . . -27.9(7) ?
    O2 S1 C1 C6 . . . . -89.0(7) ?
    O1 S1 C1 C6 . . . . 39.5(7) ?
    N1 S1 C1 C6 . . . . 155.1(6) ?
    C6 C1 C2 C3 . . . . -1.2(12) ?
    S1 C1 C2 C3 . . . . -178.2(6) ?
    C1 C2 C3 C4 . . . . 4.9(13) ?
    C2 C3 C4 C5 . . . . -5.3(13) ?
    C2 C3 C4 C7 . . . . -179.8(8) ?
    C3 C4 C5 C6 . . . . 2.1(14) ?
    C7 C4 C5 C6 . . . . 176.8(8) ?
    C4 C5 C6 C1 . . . . 1.5(14) ?
    C2 C1 C6 C5 . . . . -1.9(13) ?
    S1 C1 C6 C5 . . . . 175.2(7) ?
    C15 N1 C8 C9 . . . . 79.6(8) ?
    S1 N1 C8 C9 . . . . -122.7(6) ?
    N1 C8 C9 C10 . . . . 73.6(10) ?
    N1 C8 C9 C14 . . . . -109.7(8) ?
    C14 C9 C10 C11 . . . . 1.9(13) ?
    C8 C9 C10 C11 . . . . 178.7(8) ?
    C9 C10 C11 C12 . . . . -1.8(14) ?
    C10 C11 C12 C13 . . . . 2.0(16) ?
    C11 C12 C13 C14 . . . . -2.2(16) ?
    C10 C9 C14 C13 . . . . -2.2(12) ?
    C8 C9 C14 C13 . . . . -178.9(8) ?
    C12 C13 C14 C9 . . . . 2.3(15) ?
    C8 N1 C15 C16 . . . . -83.4(8) ?
    S1 N1 C15 C16 . . . . 119.8(6) ?
    N1 C15 C16 C17 . . . . -41.2(11) ?
    N1 C15 C16 C21 . . . . 142.3(8) ?
    C21 C16 C17 C18 . . . . -2.5(14) ?
    C15 C16 C17 C18 . . . . -179.1(9) ?
    C16 C17 C18 C19 . . . . 2.9(17) ?
    C17 C18 C19 C20 . . . . -3.0(18) ?
    C18 C19 C20 C21 . . . . 2.7(18) ?
    C17 C16 C21 C20 . . . . 2.2(14) ?
    C15 C16 C21 C20 . . . . 178.9(8) ?
    C19 C20 C21 C16 . . . . -2.3(16) ?
    O3 S2 N2 C29 . . . . 26.3(6) ?
    O4 S2 N2 C29 . . . . 154.8(6) ?
    C22 S2 N2 C29 . . . . -90.4(6) ?
    O3 S2 N2 C36 . . . . -175.9(5) ?
    O4 S2 N2 C36 . . . . -47.4(6) ?
    C22 S2 N2 C36 . . . . 67.4(6) ?
    O3 S2 C22 C27 . . . . -85.8(8) ?
    O4 S2 C22 C27 . . . . 145.8(7) ?
    N2 S2 C22 C27 . . . . 30.7(8) ?
    O3 S2 C22 C23 . . . . 95.7(7) ?
    O4 S2 C22 C23 . . . . -32.7(7) ?
    N2 S2 C22 C23 . . . . -147.7(6) ?
    C27 C22 C23 C24 . . . . 3.4(12) ?
    S2 C22 C23 C24 . . . . -178.1(7) ?
    C22 C23 C24 C25 . . . . -0.7(14) ?
    C23 C24 C25 C26 . . . . -1.9(14) ?
    C23 C24 C25 C28 . . . . -179.9(9) ?
    C24 C25 C26 C27 . . . . 1.7(14) ?
    C28 C25 C26 C27 . . . . 179.8(10) ?
    C25 C26 C27 C22 . . . . 1.0(15) ?
    C23 C22 C27 C26 . . . . -3.6(13) ?
    S2 C22 C27 C26 . . . . 177.9(8) ?
    C36 N2 C29 C30 . . . . 83.2(8) ?
    S2 N2 C29 C30 . . . . -118.6(6) ?
    N2 C29 C30 C35 . . . . 39.1(11) ?
    N2 C29 C30 C31 . . . . -141.3(7) ?
    C35 C30 C31 C32 . . . . 0.0(13) ?
    C29 C30 C31 C32 . . . . -179.7(9) ?
    C30 C31 C32 C33 . . . . -1.7(15) ?
    C31 C32 C33 C34 . . . . 2.8(16) ?
    C32 C33 C34 C35 . . . . -2.1(16) ?
    C33 C34 C35 C30 . . . . 0.3(16) ?
    C31 C30 C35 C34 . . . . 0.7(13) ?
    C29 C30 C35 C34 . . . . -179.6(9) ?
    C29 N2 C36 C37 . . . . -79.4(8) ?
    S2 N2 C36 C37 . . . . 121.7(7) ?
    N2 C36 C37 C42 . . . . -69.6(11) ?
    N2 C36 C37 C38 . . . . 110.8(8) ?
    C42 C37 C38 C39 . . . . 3.5(13) ?
    C36 C37 C38 C39 . . . . -176.9(8) ?
    C37 C38 C39 C40 . . . . -2.0(15) ?
    C38 C39 C40 C41 . . . . -0.8(15) ?
    C39 C40 C41 C42 . . . . 2.0(14) ?
    C38 C37 C42 C41 . . . . -2.4(12) ?
    C36 C37 C42 C41 . . . . 178.0(8) ?
    C40 C41 C42 C37 . . . . -0.3(14) ?
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
    C8 H8a O1 1_565 0.97 2.58 3.456(9) 151
    C36 H36a O4 1_565 0.97 2.51 3.404(9) 154
