#------------------------------------------------------------------------------
#$Date: 2015-01-23 14:30:19 +0200 (Fri, 23 Jan 2015) $
#$Revision: 130086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/62/2006280.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006280
loop_
_publ_author_name
'Helliwell, Madeleine'
' Zhao, Yuekun'
' Joule, John A.'
_publ_contact_author
;
        John A. Joule
        Chemistry Department
        The University of Manchester
        Manchester M13 9PL
        England
;
_publ_section_title
;
 An Atypical Conformation of a Toluenesulfonamide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              884
_journal_page_last               886
_journal_paper_doi               10.1107/S0108270197001492
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C21 H25 N3 O2 S'
_chemical_formula_sum            'C21 H25 N3 O2 S'
_chemical_formula_weight         383.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90.236(10)
_cell_angle_beta                 104.330(10)
_cell_angle_gamma                79.410(10)
_cell_formula_units_Z            4
_cell_length_a                   15.240(2)
_cell_length_b                   17.220(2)
_cell_length_c                   7.8492(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      7.8
_cell_volume                     1960.0(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7242
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        -0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type
;
\y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.731
_refine_ls_goodness_of_fit_obs   2.024
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     615
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_obs          .0477
_refine_ls_shift/esd_max         '< 0.001'
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(Fo)]'
_refine_ls_wR_factor_all         0.0386
_refine_ls_wR_factor_obs         .0343
_reflns_number_observed          4275
_reflns_number_total             6955
_reflns_observed_criterion       >3.00\s(I)
_[local]_cod_data_source_file    bm1130.cif
_[local]_cod_data_source_block   S559
_[local]_cod_cif_authors_sg_H-M  'P -1       '
_[local]_cod_chemical_formula_sum_orig 'C21 H25 N3 O2 S '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2006280
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S(1) .0365(6) .0474(7) .0274(5) -.0064(5) .0061(4) -.0040(4)
O(1) .048(2) .060(2) .0340(10) -.0200(10) .0050(10) -.0160(10)
O(2) .047(2) .052(2) .037(2) .0070(10) .0050(10) .0050(10)
N(1) .039(2) .033(2) .025(2) -.0040(10) .0090(10) -.0050(10)
N(2) .082(3) .032(2) .049(2) -.007(2) .007(2) -.008(2)
N(3) .073(3) .040(2) .050(2) -.008(2) .019(2) -.003(2)
C(1) .042(2) .035(2) .032(2) -.013(2) .011(2) -.005(2)
C(2) .057(3) .046(3) .034(2) -.016(2) .017(2) -.006(2)
C(3) .043(3) .059(3) .036(2) -.014(2) .017(2) -.017(2)
C(4) .038(2) .039(2) .032(2) .003(2) .007(2) -.005(2)
C(5) .056(3) .031(2) .029(2) -.007(2) .007(2) -.002(2)
C(6) .051(3) .048(3) .043(3) -.019(2) .009(2) -.005(2)
C(7) .067(4) .073(4) .058(3) -.035(3) .003(3) .006(3)
C(8) .101(4) .046(3) .052(3) -.035(3) -.009(3) .000(2)
C(9) .120(5) .050(3) .081(4) .012(3) .022(3) -.022(3)
C(10) .055(3) .032(2) .033(2) -.009(2) .013(2) -.004(2)
C(11) .056(3) .041(3) .057(3) -.003(2) .009(2) -.003(2)
C(12) .062(4) .066(4) .081(4) .008(3) .013(3) .010(3)
C(13) .092(4) .043(3) .074(4) .012(3) .031(3) .001(3)
C(14) .106(4) .053(3) .073(3) -.033(3) .023(3) -.021(3)
C(15) .040(2) .041(2) .023(2) -.006(2) .009(2) -.002(2)
C(16) .052(3) .050(3) .038(2) -.006(2) .014(2) -.002(2)
C(17) .059(3) .066(4) .048(3) -.024(3) .016(2) .005(3)
C(18) .047(3) .079(4) .031(2) -.011(2) .014(2) .002(2)
C(19) .051(3) .132(5) .058(3) -.014(3) .018(2) .012(3)
C(20) .049(3) .062(3) .043(3) .010(3) .016(2) .001(2)
C(21) .053(3) .046(3) .041(2) -.010(2) .017(2) .002(2)
S(2) .0397(6) .0526(7) .0269(5) -.0075(5) .0073(4) -.0026(5)
O(3) .055(2) .061(2) .038(2) .0130(10) .0080(10) .0130(10)
O(4) .054(2) .076(2) .037(2) -.031(2) .0090(10) -.0170(10)
N(4) .043(2) .037(2) .026(2) -.0090(10) .0110(10) -.0020(10)
N(5) .079(3) .038(2) .058(2) -.005(2) .029(2) -.005(2)
N(6) .063(2) .040(2) .046(2) -.013(2) .012(2) .001(2)
C(22) .043(2) .036(2) .032(2) .003(2) .013(2) -.001(2)
C(23) .048(3) .048(3) .032(2) -.007(2) .014(2) -.008(2)
C(24) .044(3) .049(3) .028(2) -.007(2) .012(2) .002(2)
C(25) .039(2) .043(2) .031(2) -.014(2) .009(2) -.002(2)
C(26) .063(3) .033(2) .037(2) -.005(2) .020(2) -.004(2)
C(27) .058(3) .045(3) .055(3) -.017(2) .014(2) -.004(2)
C(28) .069(4) .071(4) .079(4) -.034(3) .025(3) -.018(3)
C(29) .097(4) .052(3) .078(4) -.036(3) .040(3) -.016(3)
C(30) .110(4) .052(3) .081(4) .012(3) .033(3) .010(3)
C(31) .047(2) .034(2) .031(2) -.010(2) .010(2) -.002(2)
C(32) .040(2) .046(3) .042(2) -.007(2) .010(2) -.004(2)
C(33) .046(3) .064(3) .054(3) -.001(3) .008(2) -.010(2)
C(34) .071(3) .041(3) .049(3) .006(3) .001(2) -.005(2)
C(35) .105(4) .053(3) .070(3) -.029(3) .037(3) -.001(2)
C(36) .044(2) .038(2) .024(2) -.011(2) .010(2) -.002(2)
C(37) .057(3) .041(3) .036(2) -.007(2) .013(2) -.003(2)
C(38) .058(3) .064(3) .042(3) -.031(3) .015(2) -.006(2)
C(39) .048(3) .075(3) .031(2) -.015(2) .010(2) -.009(2)
C(40) .057(3) .142(5) .059(3) -.024(3) .030(3) -.023(3)
C(41) .060(3) .059(3) .049(3) -.004(3) .020(2) -.017(2)
C(42) .059(3) .046(3) .039(2) -.017(2) .018(2) -.009(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
S(1) .86327(6) .21518(6) .28370(10) .0376(3) Uani d ? . 1.000
O(1) .8980(2) .28510(10) .3422(3) .0470(8) Uani d ? . 1.000
O(2) .9169(2) .13950(10) .3500(3) .0484(8) Uani d ? . 1.000
N(1) .8423(2) .2167(2) .0713(3) .0325(9) Uani d ? . 1.000
N(2) .7969(3) .0341(2) -.1713(4) .0570(10) Uani d ? . 1.000
N(3) .7533(3) .4216(2) .0517(4) .0540(10) Uani d ? . 1.000
C(1) .8351(3) .2922(2) -.0312(4) .0350(10) Uani d ? . 1.000
C(2) .8374(3) .2610(2) -.2134(5) .0440(10) Uani d ? . 1.000
C(3) .8992(3) .1810(3) -.1749(5) .0440(10) Uani d ? . 1.000
C(4) .8686(3) .1455(2) -.0252(5) .0380(10) Uani d ? . 1.000
C(5) .7890(3) .1035(2) -.0831(4) .0400(10) Uani d ? . 1.000
C(6) .7013(3) .1217(2) -.0658(5) .0470(10) Uani d ? . 1.000
C(7) .6546(4) .0628(3) -.1439(6) .065(2) Uani d ? . 1.000
C(8) .7136(4) .0105(3) -.2074(6) .069(2) Uani d ? . 1.000
C(9) .8784(4) -.0096(3) -.2138(6) .088(2) Uani d ? . 1.000
C(10) .7510(3) .3514(2) -.0326(5) .0400(10) Uani d ? . 1.000
C(11) .6611(3) .3498(3) -.1077(6) .0530(10) Uani d ? . 1.000
C(12) .6072(4) .4188(3) -.0683(7) .073(2) Uani d ? . 1.000
C(13) .6646(4) .4624(3) .0288(7) .071(2) Uani d ? . 1.000
C(14) .8340(3) .4537(2) .1446(6) .075(2) Uani d ? . 1.000
C(15) .7576(2) .2228(2) .3408(4) .0350(10) Uani d ? . 1.000
C(16) .7324(3) .1566(3) .3935(5) .0470(10) Uani d ? . 1.000
C(17) .6513(3) .1629(3) .4461(6) .056(2) Uani d ? . 1.000
C(18) .5949(3) .2346(3) .4478(5) .0520(10) Uani d ? . 1.000
C(19) .5081(3) .2399(3) .5082(5) .080(2) Uani d ? . 1.000
C(20) .6211(3) .2999(3) .3929(5) .0530(10) Uani d ? . 1.000
C(21) .7022(3) .2951(3) .3407(5) .0460(10) Uani d ? . 1.000
H(1) .895(2) .310(2) .018(3) .023(8) Uiso d ? . 1.000
H(2b) .859(2) .301(2) -.287(4) .060(10) Uiso d ? . 1.000
H(2a) .778(2) .258(2) -.277(4) .032(10) Uiso d ? . 1.000
H(3b) .966(2) .187(2) -.134(4) .050(10) Uiso d ? . 1.000
H(3a) .894(2) .152(2) -.272(4) .034(10) Uiso d ? . 1.000
H(4) .919(2) .112(2) .053(3) .025(8) Uiso d ? . 1.000
H(6) .677(2) .167(2) -.005(4) .040(10) Uiso d ? . 1.000
H(7) .595(3) .062(2) -.142(5) .070(10) Uiso d ? . 1.000
H(8) .702(3) -.038(2) -.278(5) .090(10) Uiso d ? . 1.000
H(9a) .8640 -.0565 -.2702 .106 Uiso c ? . 1.000
H(9b) .8981 .0217 -.2899 .106 Uiso c ? . 1.000
H(9c) .9254 -.0237 -.1086 .106 Uiso c ? . 1.000
H(11) .641(2) .309(2) -.157(4) .030(10) Uiso d ? . 1.000
H(12) .546(3) .424(3) -.103(6) .10(2) Uiso d ? . 1.000
H(13) .661(3) .514(2) .102(5) .090(10) Uiso d ? . 1.000
H(14a) .8808 .4119 .2059 .092 Uiso c ? . 1.000
H(14b) .8563 .4800 .0635 .092 Uiso c ? . 1.000
H(14c) .8165 .4903 .2278 .092 Uiso c ? . 1.000
H(16) .773(2) .111(2) .404(4) .030(10) Uiso d ? . 1.000
H(17) .636(2) .120(2) .472(4) .040(10) Uiso d ? . 1.000
H(19a) .4772 .2934 .4998 .097 Uiso c ? . 1.000
H(19b) .4689 .2092 .4350 .097 Uiso c ? . 1.000
H(19c) .5226 .2201 .6263 .097 Uiso c ? . 1.000
H(20) .587(2) .346(2) .393(4) .050(10) Uiso d ? . 1.000
H(21) .718(2) .339(2) .309(4) .026(9) Uiso d ? . 1.000
S(2) 1.11470(7) .28687(6) .19930(10) .0400(3) Uani d ? . 1.000
O(3) 1.0658(2) .3638(2) .1303(3) .0555(9) Uani d ? . 1.000
O(4) 1.0744(2) .2194(2) .1437(3) .0536(9) Uani d ? . 1.000
N(4) 1.1367(2) .2871(2) .4118(3) .0346(9) Uani d ? . 1.000
N(5) 1.1850(3) .4809(2) .4053(4) .0570(10) Uani d ? . 1.000
N(6) 1.2131(2) .0921(2) .6636(4) .0490(10) Uani d ? . 1.000
C(22) 1.1305(3) .3634(2) .5056(5) .0380(10) Uani d ? . 1.000
C(23) 1.1366(3) .3340(2) .6914(5) .0420(10) Uani d ? . 1.000
C(24) 1.0889(3) .2642(2) .6670(5) .0400(10) Uani d ? . 1.000
C(25) 1.1230(2) .2210(2) .5168(5) .0370(10) Uani d ? . 1.000
C(26) 1.2031(3) .4089(2) .4946(5) .0430(10) Uani d ? . 1.000
C(27) 1.2962(3) .3911(3) .5646(6) .0520(10) Uani d ? . 1.000
C(28) 1.3351(4) .4524(3) .5150(7) .069(2) Uani d ? . 1.000
C(29) 1.2660(4) .5070(3) .4182(7) .070(2) Uani d ? . 1.000
C(30) 1.0953(4) .5270(3) .3193(6) .083(2) Uani d ? . 1.000
C(31) 1.2108(3) .1614(2) .5763(4) .0370(10) Uani d ? . 1.000
C(32) 1.2966(3) .1612(2) .5574(5) .0430(10) Uani d ? . 1.000
C(33) 1.3537(3) .0908(3) .6353(6) .056(2) Uani d ? . 1.000
C(34) 1.3011(3) .0494(3) .6995(6) .058(2) Uani d ? . 1.000
C(35) 1.1358(3) .0664(2) .7102(6) .071(2) Uani d ? . 1.000
C(36) 1.2209(2) .2725(2) .1421(4) .0350(10) Uani d ? . 1.000
C(37) 1.2676(3) .3333(3) .1420(5) .0450(10) Uani d ? . 1.000
C(38) 1.3492(3) .3207(3) .0911(5) .052(2) Uani d ? . 1.000
C(39) 1.3860(3) .2481(3) .0410(5) .0510(10) Uani d ? . 1.000
C(40) 1.4746(3) .2352(3) -.0158(6) .082(2) Uani d ? . 1.000
C(41) 1.3385(3) .1884(3) .0432(6) .055(2) Uani d ? . 1.000
C(42) 1.2570(3) .1995(3) .0930(5) .0460(10) Uani d ? . 1.000
H(22) 1.070(2) .394(2) .462(4) .031(9) Uiso d ? . 1.000
H(23b) 1.109(2) .375(2) .759(4) .050(10) Uiso d ? . 1.000
H(23a) 1.197(2) .319(2) .747(4) .050(10) Uiso d ? . 1.000
H(24b) 1.018(2) .285(2) .624(4) .039(10) Uiso d ? . 1.000
H(24a) 1.103(2) .233(2) .773(4) .036(10) Uiso d ? . 1.000
H(25) 1.073(2) .197(2) .439(4) .050(10) Uiso d ? . 1.000
H(27) 1.330(2) .346(2) .628(4) .029(10) Uiso d ? . 1.000
H(28) 1.402(3) .453(2) .539(5) .070(10) Uiso d ? . 1.000
H(29) 1.262(3) .567(3) .344(5) .12(2) Uiso d ? . 1.000
H(30a) 1.1027 .5653 .2385 .101 Uiso c ? . 1.000
H(30b) 1.0572 .4932 .2559 .101 Uiso c ? . 1.000
H(30c) 1.0674 .5533 .4039 .101 Uiso c ? . 1.000
H(32) 1.318(2) .199(2) .509(4) .030(10) Uiso d ? . 1.000
H(33) 1.414(2) .077(2) .632(4) .060(10) Uiso d ? . 1.000
H(34) 1.320(2) -.002(2) .785(5) .080(10) Uiso d ? . 1.000
H(35a) 1.1182 .0984 .7993 .086 Uiso c ? . 1.000
H(35b) 1.0855 .0710 .6093 .086 Uiso c ? . 1.000
H(35c) 1.1540 .0127 .7526 .086 Uiso c ? . 1.000
H(37) 1.239(2) .376(2) .157(4) .040(10) Uiso d ? . 1.000
H(38) 1.383(2) .357(2) .097(4) .040(10) Uiso d ? . 1.000
H(40a) 1.4932 .1810 -.0328 .100 Uiso c ? . 1.000
H(40c) 1.5212 .2526 .0735 .100 Uiso c ? . 1.000
H(40b) 1.4659 .2651 -.1220 .100 Uiso c ? . 1.000
H(41) 1.359(3) .141(2) .016(5) .070(10) Uiso d ? . 1.000
H(42) 1.222(2) .164(2) .094(4) .050(10) Uiso d ? . 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-4 3 -1
-4 -6 0
-7 -3 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) S(1) O(2) 119.5(2) yes
O(1) S(1) N(1) 107.80(10) yes
O(1) S(1) C(15) 106.4(2) yes
O(2) S(1) N(1) 108.00(10) yes
O(2) S(1) C(15) 106.9(2) yes
N(1) S(1) C(15) 107.9(2) yes
S(1) N(1) C(1) 120.5(2) yes
S(1) N(1) C(4) 122.0(2) yes
C(1) N(1) C(4) 112.4(3) yes
C(5) N(2) C(8) 108.1(4) n
C(5) N(2) C(9) 127.5(4) n
C(8) N(2) C(9) 124.3(4) n
C(10) N(3) C(13) 108.8(4) n
C(10) N(3) C(14) 128.5(4) n
C(13) N(3) C(14) 122.6(4) n
N(1) C(1) C(2) 101.1(3) n
N(1) C(1) C(10) 113.7(3) n
N(1) C(1) H(1) 105.0(10) no
C(2) C(1) C(10) 113.1(3) n
C(2) C(1) H(1) 107.0(10) no
C(10) C(1) H(1) 115.0(10) no
C(1) C(2) C(3) 104.1(3) n
C(1) C(2) H(2b) 110.0(10) no
C(1) C(2) H(2a) 109.0(10) no
C(3) C(2) H(2b) 115.0(10) no
C(3) C(2) H(2a) 112.0(10) no
H(2b) C(2) H(2a) 104(2) no
C(2) C(3) C(4) 103.5(3) n
C(2) C(3) H(3b) 110.0(10) no
C(2) C(3) H(3a) 111(2) no
C(4) C(3) H(3b) 110.0(10) no
C(4) C(3) H(3a) 114(2) no
H(3b) C(3) H(3a) 107(2) no
N(1) C(4) C(3) 101.8(3) n
N(1) C(4) C(5) 110.5(3) n
N(1) C(4) H(4) 107.0(10) no
C(3) C(4) C(5) 115.1(3) n
C(3) C(4) H(4) 111.0(10) no
C(5) C(4) H(4) 110.0(10) no
N(2) C(5) C(4) 121.6(4) n
N(2) C(5) C(6) 107.4(4) n
C(4) C(5) C(6) 130.9(4) n
C(5) C(6) C(7) 107.8(4) n
C(5) C(6) H(6) 125.0(10) no
C(7) C(6) H(6) 126.0(10) no
C(6) C(7) C(8) 107.9(5) n
C(6) C(7) H(7) 122(2) no
C(8) C(7) H(7) 129(2) no
N(2) C(8) C(7) 108.7(4) n
N(2) C(8) H(8) 121(2) no
C(7) C(8) H(8) 129(2) no
N(2) C(9) H(9a) 109.6 no
N(2) C(9) H(9b) 109.5 no
N(2) C(9) H(9c) 109.5 no
H(9a) C(9) H(9b) 109.4 no
H(9a) C(9) H(9c) 109.5 no
H(9b) C(9) H(9c) 109.4 no
N(3) C(10) C(1) 122.9(3) n
N(3) C(10) C(11) 106.8(4) n
C(1) C(10) C(11) 130.2(4) n
C(10) C(11) C(12) 108.7(4) n
C(10) C(11) H(11) 124(2) no
C(12) C(11) H(11) 126(2) no
C(11) C(12) C(13) 107.6(5) n
C(11) C(12) H(12) 118(3) no
C(13) C(12) H(12) 133(3) no
N(3) C(13) C(12) 108.0(4) n
N(3) C(13) H(13) 112(2) no
C(12) C(13) H(13) 138(2) no
N(3) C(14) H(14a) 109.5 no
N(3) C(14) H(14b) 109.4 no
N(3) C(14) H(14c) 109.5 no
H(14a) C(14) H(14b) 109.4 no
H(14a) C(14) H(14c) 109.5 no
H(14b) C(14) H(14c) 109.5 no
S(1) C(15) C(16) 119.8(3) n
S(1) C(15) C(21) 120.6(3) n
C(16) C(15) C(21) 119.6(4) n
C(15) C(16) C(17) 119.9(4) n
C(15) C(16) H(16) 117(2) no
C(17) C(16) H(16) 122(2) no
C(16) C(17) C(18) 121.6(4) n
C(16) C(17) H(17) 117(2) no
C(18) C(17) H(17) 120(2) no
C(17) C(18) C(19) 120.5(4) n
C(17) C(18) C(20) 117.4(4) n
C(19) C(18) C(20) 122.1(4) n
C(18) C(19) H(19a) 109.5 no
C(18) C(19) H(19b) 109.5 no
C(18) C(19) H(19c) 109.5 no
H(19a) C(19) H(19b) 109.5 no
H(19a) C(19) H(19c) 109.4 no
H(19b) C(19) H(19c) 109.5 no
C(18) C(20) C(21) 122.0(4) n
C(18) C(20) H(20) 119(2) no
C(21) C(20) H(20) 118(2) no
C(15) C(21) C(20) 119.5(4) n
C(15) C(21) H(21) 120(2) no
C(20) C(21) H(21) 119(2) no
O(3) S(2) O(4) 119.2(2) yes
O(3) S(2) N(4) 108.2(2) yes
O(3) S(2) C(36) 106.8(2) yes
O(4) S(2) N(4) 108.0(2) yes
O(4) S(2) C(36) 106.8(2) yes
N(4) S(2) C(36) 107.4(2) yes
S(2) N(4) C(22) 121.0(2) yes
S(2) N(4) C(25) 121.5(2) yes
C(22) N(4) C(25) 112.3(3) yes
C(26) N(5) C(29) 109.4(4) n
C(26) N(5) C(30) 127.2(4) n
C(29) N(5) C(30) 123.2(4) n
C(31) N(6) C(34) 108.5(4) n
C(31) N(6) C(35) 126.7(4) n
C(34) N(6) C(35) 124.8(4) n
N(4) C(22) C(23) 101.2(3) n
N(4) C(22) C(26) 114.0(3) n
N(4) C(22) H(22) 108.0(10) no
C(23) C(22) C(26) 113.7(3) n
C(23) C(22) H(22) 106.0(10) no
C(26) C(22) H(22) 111.0(10) no
C(22) C(23) C(24) 104.7(3) n
C(22) C(23) H(23b) 112.0(10) no
C(22) C(23) H(23a) 107(2) no
C(24) C(23) H(23b) 112.0(10) no
C(24) C(23) H(23a) 111(2) no
H(23b) C(23) H(23a) 108(2) no
C(23) C(24) C(25) 103.3(3) n
C(23) C(24) H(24b) 108.0(10) no
C(23) C(24) H(24a) 111.0(10) no
C(25) C(24) H(24b) 109.0(10) no
C(25) C(24) H(24a) 113.0(10) no
H(24b) C(24) H(24a) 109(2) no
N(4) C(25) C(24) 102.2(3) n
N(4) C(25) C(31) 110.8(3) n
N(4) C(25) H(25) 106.0(10) no
C(24) C(25) C(31) 114.4(3) n
C(24) C(25) H(25) 110.0(10) no
C(31) C(25) H(25) 111.0(10) no
N(5) C(26) C(22) 123.5(4) n
N(5) C(26) C(27) 106.7(4) n
C(22) C(26) C(27) 129.8(4) n
C(26) C(27) C(28) 108.2(4) n
C(26) C(27) H(27) 127(2) no
C(28) C(27) H(27) 124(2) no
C(27) C(28) C(29) 107.8(5) n
C(27) C(28) H(28) 125(2) no
C(29) C(28) H(28) 126(2) no
N(5) C(29) C(28) 107.9(4) n
N(5) C(29) H(29) 117(2) no
C(28) C(29) H(29) 134(2) no
N(5) C(30) H(30a) 109.5 no
N(5) C(30) H(30b) 109.5 no
N(5) C(30) H(30c) 109.4 no
H(30a) C(30) H(30b) 109.5 no
H(30a) C(30) H(30c) 109.5 no
H(30b) C(30) H(30c) 109.4 no
N(6) C(31) C(25) 121.2(3) n
N(6) C(31) C(32) 107.6(3) n
C(25) C(31) C(32) 131.2(4) n
C(31) C(32) C(33) 108.3(4) n
C(31) C(32) H(32) 129(2) no
C(33) C(32) H(32) 122(2) no
C(32) C(33) C(34) 107.1(4) n
C(32) C(33) H(33) 122(2) no
C(34) C(33) H(33) 130(2) no
N(6) C(34) C(33) 108.5(4) n
N(6) C(34) H(34) 120(2) no
C(33) C(34) H(34) 130(2) no
N(6) C(35) H(35a) 109.5 no
N(6) C(35) H(35b) 109.5 no
N(6) C(35) H(35c) 109.5 no
H(35a) C(35) H(35b) 109.4 no
H(35a) C(35) H(35c) 109.5 no
H(35b) C(35) H(35c) 109.5 no
S(2) C(36) C(37) 121.4(3) n
S(2) C(36) C(42) 119.5(3) n
C(37) C(36) C(42) 119.1(4) n
C(36) C(37) C(38) 119.9(4) n
C(36) C(37) H(37) 114(2) no
C(38) C(37) H(37) 125(2) no
C(37) C(38) C(39) 121.7(4) n
C(37) C(38) H(38) 122(2) no
C(39) C(38) H(38) 115(2) no
C(38) C(39) C(40) 121.2(4) n
C(38) C(39) C(41) 117.3(4) n
C(40) C(39) C(41) 121.5(4) n
C(39) C(40) H(40a) 109.4 no
C(39) C(40) H(40c) 109.5 no
C(39) C(40) H(40b) 109.5 no
H(40a) C(40) H(40c) 109.4 no
H(40a) C(40) H(40b) 109.4 no
H(40c) C(40) H(40b) 109.5 no
C(39) C(41) C(42) 122.1(4) n
C(39) C(41) H(41) 121(2) no
C(42) C(41) H(41) 116(2) no
C(36) C(42) C(41) 119.9(4) n
C(36) C(42) H(42) 113(2) no
C(41) C(42) H(42) 126(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) O(1) . . 1.432(2) yes
S(1) O(2) . . 1.429(2) yes
S(1) N(1) . . 1.618(3) yes
S(1) C(15) . . 1.758(4) yes
N(1) C(1) . . 1.503(4) yes
N(1) C(4) . . 1.483(4) yes
N(2) C(5) . . 1.379(4) n
N(2) C(8) . . 1.367(5) n
N(2) C(9) . . 1.441(5) n
N(3) C(10) . . 1.377(4) n
N(3) C(13) . . 1.373(5) n
N(3) C(14) . . 1.468(5) n
C(1) C(2) . . 1.532(5) n
C(1) C(10) . . 1.482(5) n
C(1) H(1) . . 1.00(3) no
C(2) C(3) . . 1.503(5) n
C(2) H(2b) . . 1.04(3) no
C(2) H(2a) . . .93(3) no
C(3) C(4) . . 1.535(5) n
C(3) H(3b) . . 1.01(3) no
C(3) H(3a) . . .90(3) no
C(4) C(5) . . 1.499(5) n
C(4) H(4) . . .95(3) no
C(5) C(6) . . 1.357(5) n
C(6) C(7) . . 1.398(6) n
C(6) H(6) . . .98(3) no
C(7) C(8) . . 1.338(7) n
C(7) H(7) . . .91(4) no
C(8) H(8) . . 1.01(4) no
C(9) H(9a) . . .95 no
C(9) H(9b) . . .95 no
C(9) H(9c) . . .95 no
C(10) C(11) . . 1.357(5) n
C(11) C(12) . . 1.394(6) n
C(11) H(11) . . .87(3) no
C(12) C(13) . . 1.348(7) n
C(12) H(12) . . .89(4) no
C(13) H(13) . . 1.06(4) no
C(14) H(14a) . . .95 no
C(14) H(14b) . . .95 no
C(14) H(14c) . . .95 no
C(15) C(16) . . 1.364(5) n
C(15) C(21) . . 1.370(5) n
C(16) C(17) . . 1.383(6) n
C(16) H(16) . . .89(3) no
C(17) C(18) . . 1.370(6) n
C(17) H(17) . . .86(3) no
C(18) C(19) . . 1.499(5) n
C(18) C(20) . . 1.365(6) n
C(19) H(19a) . . .95 no
C(19) H(19b) . . .95 no
C(19) H(19c) . . .95 no
C(20) C(21) . . 1.384(5) n
C(20) H(20) . . .87(3) no
C(21) H(21) . . .89(3) no
S(2) O(3) . . 1.431(3) yes
S(2) O(4) . . 1.429(3) yes
S(2) N(4) . . 1.618(3) yes
S(2) C(36) . . 1.759(4) yes
N(4) C(22) . . 1.502(4) yes
N(4) C(25) . . 1.483(4) yes
N(5) C(26) . . 1.374(4) n
N(5) C(29) . . 1.371(5) n
N(5) C(30) . . 1.451(5) n
N(6) C(31) . . 1.368(4) n
N(6) C(34) . . 1.368(5) n
N(6) C(35) . . 1.458(5) n
C(22) C(23) . . 1.521(5) n
C(22) C(26) . . 1.487(5) n
C(22) H(22) . . .96(3) no
C(23) C(24) . . 1.503(5) n
C(23) H(23b) . . .98(3) no
C(23) H(23a) . . .91(3) no
C(24) C(25) . . 1.540(5) n
C(24) H(24b) . . 1.05(3) no
C(24) H(24a) . . .96(3) no
C(25) C(31) . . 1.500(5) n
C(25) H(25) . . 1.00(3) no
C(26) C(27) . . 1.365(5) n
C(27) C(28) . . 1.401(6) n
C(27) H(27) . . .92(3) no
C(28) C(29) . . 1.348(6) n
C(28) H(28) . . .99(3) no
C(29) H(29) . . 1.18(4) no
C(30) H(30a) . . .95 no
C(30) H(30b) . . .95 no
C(30) H(30c) . . .95 no
C(31) C(32) . . 1.352(5) n
C(32) C(33) . . 1.398(5) n
C(32) H(32) . . .90(3) no
C(33) C(34) . . 1.349(6) n
C(33) H(33) . . .92(3) no
C(34) H(34) . . 1.07(4) no
C(35) H(35a) . . .95 no
C(35) H(35b) . . .95 no
C(35) H(35c) . . .95 no
C(36) C(37) . . 1.370(5) n
C(36) C(42) . . 1.371(5) n
C(37) C(38) . . 1.378(6) n
C(37) H(37) . . .81(3) no
C(38) C(39) . . 1.371(6) n
C(38) H(38) . . .87(3) no
C(39) C(40) . . 1.503(5) n
C(39) C(41) . . 1.364(6) n
C(40) H(40a) . . .95 no
C(40) H(40c) . . .95 no
C(40) H(40b) . . .95 no
C(41) C(42) . . 1.372(6) n
C(41) H(41) . . .87(3) no
C(42) H(42) . . .88(3) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(24) 3.323(4) . no
O(1) C(25) 3.340(4) . no
O(1) O(4) 3.446(3) . no
O(1) N(4) 3.549(4) . no
N(1) O(4) 3.450(4) . no
C(1) O(4) 3.550(4) . no
C(2) C(15) 3.510(5) 1_554 no
C(2) C(21) 3.583(6) 1_554 no
C(3) O(4) 3.339(5) . no
C(4) O(4) 3.551(4) . no
C(9) O(4) 3.569(5) 2_755 no
C(23) C(36) 3.545(5) 1_556 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S(1) N(1) C(1) C(2) 167.7(2) no
S(1) N(1) C(1) C(10) -70.8(4) no
S(1) N(1) C(4) C(3) -142.2(3) no
S(1) N(1) C(4) C(5) 95.1(3) no
S(1) C(15) C(16) C(17) 177.1(3) no
S(1) C(15) C(21) C(20) -177.5(3) no
O(1) S(1) N(1) C(1) -16.5(3) yes
O(1) S(1) N(1) C(4) 136.3(3) yes
O(1) S(1) C(15) C(16) -144.2(3) yes
O(1) S(1) C(15) C(21) 32.8(3) yes
O(2) S(1) N(1) C(1) -146.9(2) yes
O(2) S(1) N(1) C(4) 5.9(3) yes
O(2) S(1) C(15) C(16) -15.5(3) yes
O(2) S(1) C(15) C(21) 161.5(3) yes
N(1) S(1) C(15) C(16) 100.4(3) yes
N(1) S(1) C(15) C(21) -82.6(3) yes
N(1) C(1) C(2) C(3) -33.3(4) no
N(1) C(1) C(10) N(3) 111.8(4) no
N(1) C(1) C(10) C(11) -67.2(5) no
N(1) C(4) C(3) C(2) -33.3(4) no
N(1) C(4) C(5) N(2) -178.1(3) no
N(1) C(4) C(5) C(6) 2.3(6) no
N(2) C(5) C(4) C(3) 67.3(5) no
N(2) C(5) C(6) C(7) 0.1(5) no
N(2) C(8) C(7) C(6) 0.3(6) no
N(3) C(10) C(1) C(2) -133.7(4) no
N(3) C(10) C(11) C(12) -0.7(5) no
N(3) C(13) C(12) C(11) -0.4(6) no
C(1) N(1) S(1) C(15) 98.0(3) no
C(1) N(1) C(4) C(3) 12.6(4) no
C(1) N(1) C(4) C(5) -110.1(3) no
C(1) C(2) C(3) C(4) 42.4(4) no
C(1) C(10) N(3) C(13) -178.8(4) no
C(1) C(10) N(3) C(14) 4.4(6) no
C(1) C(10) C(11) C(12) 178.4(4) no
C(2) C(1) N(1) C(4) 12.5(4) no
C(2) C(1) C(10) C(11) 47.3(6) no
C(2) C(3) C(4) C(5) 86.2(4) no
C(3) C(2) C(1) C(10) -155.2(3) no
C(3) C(4) C(5) C(6) -112.3(5) no
C(4) N(1) S(1) C(15) -109.2(3) no
C(4) N(1) C(1) C(10) 134.0(3) no
C(4) C(5) N(2) C(8) -179.6(3) no
C(4) C(5) N(2) C(9) 2.9(6) no
C(4) C(5) C(6) C(7) 179.7(4) no
C(5) N(2) C(8) C(7) -0.3(5) no
C(5) C(6) C(7) C(8) -0.2(5) no
C(6) C(5) N(2) C(8) 0.1(4) no
C(6) C(5) N(2) C(9) -177.4(4) no
C(7) C(8) N(2) C(9) 177.4(4) no
C(10) N(3) C(13) C(12) 0.0(5) no
C(10) C(11) C(12) C(13) 0.7(6) no
C(11) C(10) N(3) C(13) 0.5(5) no
C(11) C(10) N(3) C(14) -176.4(4) no
C(12) C(13) N(3) C(14) 177.0(4) no
C(15) C(16) C(17) C(18) -0.3(7) no
C(15) C(21) C(20) C(18) 1.2(6) no
C(16) C(15) C(21) C(20) -0.5(6) no
C(16) C(17) C(18) C(19) -179.1(4) no
C(16) C(17) C(18) C(20) 0.9(6) no
C(17) C(16) C(15) C(21) 0.1(6) no
C(17) C(18) C(20) C(21) -1.3(6) no
C(19) C(18) C(20) C(21) 178.6(4) no
S(2) N(4) C(22) C(23) 168.7(2) no
S(2) N(4) C(22) C(26) -68.8(4) no
S(2) N(4) C(25) C(24) -144.0(2) no
S(2) N(4) C(25) C(31) 93.7(3) no
S(2) C(36) C(37) C(38) -177.9(3) no
S(2) C(36) C(42) C(41) 178.1(3) no
O(3) S(2) N(4) C(22) -16.7(3) yes
O(3) S(2) N(4) C(25) 135.8(3) yes
O(3) S(2) C(36) C(37) 37.0(3) yes
O(3) S(2) C(36) C(42) -141.6(3) yes
O(4) S(2) N(4) C(22) -147.0(3) yes
O(4) S(2) N(4) C(25) 5.5(3) yes
O(4) S(2) C(36) C(37) 165.6(3) yes
O(4) S(2) C(36) C(42) -13.0(3) yes
N(4) S(2) C(36) C(37) -78.8(3) yes
N(4) S(2) C(36) C(42) 102.6(3) yes
N(4) C(22) C(23) C(24) -33.7(4) no
N(4) C(22) C(26) N(5) 113.2(4) no
N(4) C(22) C(26) C(27) -66.8(5) no
N(4) C(25) C(24) C(23) -31.4(4) no
N(4) C(25) C(31) N(6) -174.9(3) no
N(4) C(25) C(31) C(32) 3.8(6) no
N(5) C(26) C(22) C(23) -131.5(4) no
N(5) C(26) C(27) C(28) -0.9(5) no
N(5) C(29) C(28) C(27) -0.4(6) no
N(6) C(31) C(25) C(24) 70.3(5) no
N(6) C(31) C(32) C(33) -0.4(5) no
N(6) C(34) C(33) C(32) 0.0(5) no
C(22) N(4) S(2) C(36) 98.2(3) no
C(22) N(4) C(25) C(24) 10.7(4) no
C(22) N(4) C(25) C(31) -111.6(3) no
C(22) C(23) C(24) C(25) 41.5(4) no
C(22) C(26) N(5) C(29) -179.4(3) no
C(22) C(26) N(5) C(30) 4.6(6) no
C(22) C(26) C(27) C(28) 179.1(4) no
C(23) C(22) N(4) C(25) 13.8(4) no
C(23) C(22) C(26) C(27) 48.5(6) no
C(23) C(24) C(25) C(31) 88.4(4) no
C(24) C(23) C(22) C(26) -156.4(3) no
C(24) C(25) C(31) C(32) -111.0(5) no
C(25) N(4) S(2) C(36) -109.3(3) no
C(25) N(4) C(22) C(26) 136.3(3) no
C(25) C(31) N(6) C(34) 179.3(3) no
C(25) C(31) N(6) C(35) 0.0(6) no
C(25) C(31) C(32) C(33) -179.2(4) no
C(26) N(5) C(29) C(28) -0.1(5) no
C(26) C(27) C(28) C(29) 0.8(5) no
C(27) C(26) N(5) C(29) 0.6(5) no
C(27) C(26) N(5) C(30) -175.4(4) no
C(28) C(29) N(5) C(30) 176.1(4) no
C(31) N(6) C(34) C(33) -0.2(5) no
C(31) C(32) C(33) C(34) 0.2(5) no
C(32) C(31) N(6) C(34) 0.4(4) no
C(32) C(31) N(6) C(35) -178.9(4) no
C(33) C(34) N(6) C(35) 179.1(4) no
C(36) C(37) C(38) C(39) -0.5(6) no
C(36) C(42) C(41) C(39) 0.2(7) no
C(37) C(36) C(42) C(41) -0.6(6) no
C(37) C(38) C(39) C(40) 179.5(4) no
C(37) C(38) C(39) C(41) 0.1(6) no
C(38) C(37) C(36) C(42) 0.7(6) no
C(38) C(39) C(41) C(42) 0.1(7) no
C(40) C(39) C(41) C(42) -179.3(4) no