# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177

_publ_contact_author_name        'Noriaki Hirayama'
_publ_contact_author_address     
;
Tokai University School of Medicine
Boseidai
Isehara
Kanagawa
259-1193
JAPAN
;

_publ_contact_author_email       hirayama@is.icc.u-tokai.ac.jp
_publ_contact_author_fax         none
_publ_contact_author_phone       +81-463-93-1121
_publ_contact_letter             
;
?
;
_publ_requested_category         'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name    ?

_publ_section_references         
;
ENTER OTHER REFERENCES

Rigaku/MSC and Rigaku Corporation. (2004).
CrystalStructure 3.6.0.
Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.

Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996)
CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK.

Larson, A. C. (1970), Crystallographic Computing, 291-294.
ed F. R. Ahmed, Munksgaard, Copenhagen.

;

_publ_section_title              
;
Molecular Mechanism of Dielectrically Controlled
Optical Resolution (DCR)
;
loop_
_publ_author_name
'Noriaki Hirayama'
'Toshio Akimoto'
'Kenichi Sakai'
'Rumiko Sakurai'

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

data_(S)-1:(S)-2
_database_code_depnum_ccdc_archive 'CCDC 220041'

_audit_creation_date             2004-03-02
_audit_creation_method           'by CrystalStructure 3.6.0'
_audit_update_record             ?

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C22 H31 N3 O6 S '
_chemical_formula_moiety         'C22 H31 N3 O6 S '
_chemical_formula_weight         465.56
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   12.723(1)
_cell_length_b                   5.3119(3)
_cell_length_c                   17.908(1)
_cell_angle_alpha                90
_cell_angle_beta                 100.305(3)
_cell_angle_gamma                90
_cell_volume                     1190.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7356
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      67.6
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496.00
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.855

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            26744
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_theta_max         68.22
_diffrn_measured_fraction_theta_max 0.9155
_diffrn_reflns_theta_full        68.22
_diffrn_measured_fraction_theta_full 0.9155
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted     R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3818
_reflns_number_gt                2458
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.1540
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         2478
_refine_ls_number_parameters     322
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_shift/su_max          0.0160
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1573 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S101 S 0.3809(2) 0.7097(5) 0.2747(1) 0.0718(7) Uani 1.00 1 d . . .
O2 O 0.5544(4) 0.625(1) 0.0533(3) 0.088(2) Uani 1.00 1 d . . .
O6 O 1.0131(5) 0.001(1) 0.0305(3) 0.131(3) Uani 1.00 1 d . . .
O101 O 0.2101(4) 0.0783(9) 0.1230(3) 0.081(2) Uani 1.00 1 d . . .
O102 O 0.2945(5) 0.412(1) 0.0914(3) 0.104(2) Uani 1.00 1 d . . .
O103 O 0.4576(4) 0.535(1) 0.2585(3) 0.076(2) Uani 1.00 1 d . . .
O104 O 0.4040(4) 0.972(1) 0.2693(3) 0.092(2) Uani 1.00 1 d . . .
N1 N 0.5759(5) 0.341(1) 0.1466(4) 0.089(2) Uani 1.00 1 d . . .
N3 N 0.6450(4) 0.356(1) -0.0411(3) 0.081(2) Uani 1.00 1 d . . .
N101 N 0.2664(4) 0.670(1) 0.2219(3) 0.075(2) Uani 1.00 1 d . . .
C2 C 0.5914(6) 0.427(2) 0.0799(5) 0.070(3) Uani 1.00 1 d . . .
C3 C 0.6619(5) 0.266(1) 0.0394(4) 0.069(3) Uani 1.00 1 d . . .
C4 C 0.7769(5) 0.271(1) 0.0762(4) 0.082(3) Uani 1.00 1 d . . .
C5 C 0.8049(7) 0.0968(9) 0.1424(5) 0.110(4) Uani 1.00 1 d . . .
C6 C 0.7434(8) 0.1465(3) 0.2081(5) 0.118(4) Uani 1.00 1 d . . .
C7 C 0.6234(7) 0.118(1) 0.1866(4) 0.095(4) Uani 1.00 1 d . . .
C101 C 0.2180(5) 0.427(1) 0.2054(4) 0.062(3) Uani 1.00 1 d . . .
C102 C 0.2448(6) 0.296(1) 0.1331(5) 0.073(3) Uani 1.00 1 d . . .
C103 C 0.0979(6) 0.449(1) 0.1977(4) 0.080(3) Uani 1.00 1 d . . .
C104 C 0.0569(7) 0.487(2) 0.2709(5) 0.094(3) Uani 1.00 1 d . . .
C105 C 0.077(1) 0.3241(2) 0.3281(8) 0.241(8) Uani 1.00 1 d . . .
C106 C 0.044(1) 0.3736(2) 0.3977(9) 0.25(1) Uani 1.00 1 d . . .
C107 C -0.024(1) 0.5192(1) 0.4026(9) 0.180(7) Uani 1.00 1 d . . .
C108 C -0.047(1) 0.6894(2) 0.350(1) 0.27(1) Uani 1.00 1 d . . .
C109 C -0.007(1) 0.6701(2) 0.2793(7) 0.207(7) Uani 1.00 1 d . . .
C110 C 0.3633(6) 0.644(1) 0.3676(4) 0.072(3) Uani 1.00 1 d . . .
C111 C 0.4073(7) 0.444(2) 0.4065(5) 0.091(3) Uani 1.00 1 d . . .
C112 C 0.3927(8) 0.406(1) 0.4804(5) 0.123(4) Uani 1.00 1 d . . .
C113 C 0.3329(8) 0.560(1) 0.5150(5) 0.105(4) Uani 1.00 1 d . . .
C114 C 0.2857(8) 0.7490(6) 0.4759(5) 0.133(5) Uani 1.00 1 d . . .
C115 C 0.3005(8) 0.804(1) 0.4012(5) 0.128(4) Uani 1.00 1 d . . .
C116 C 0.3198(8) 0.5178(2) 0.5968(5) 0.174(6) Uani 1.00 1 d . . .
H1 H 0.1154 0.1744 0.3213 0.306 Uiso 1.00 1 c R . .
H2 H 0.0773 0.2862 0.4421 0.314 Uiso 1.00 1 c R . .
H3 H -0.0616 0.5093 0.4436 0.222 Uiso 1.00 1 c R . .
H4 H -0.0893 0.8284 0.3605 0.333 Uiso 1.00 1 c R . .
H5 H -0.0284 0.7890 0.2398 0.251 Uiso 1.00 1 c R . .
H6 H 0.2415 0.8552 0.4997 0.166 Uiso 1.00 1 c R . .
H7 H 0.2675 0.9459 0.3745 0.156 Uiso 1.00 1 c R . .
H8 H 0.4486 0.3311 0.3826 0.111 Uiso 1.00 1 c R . .
H9 H 0.4263 0.2644 0.5073 0.147 Uiso 1.00 1 c R . .
H10 H 0.7949 0.4370 0.0933 0.098 Uiso 1.00 1 c R . .
H11 H 0.8179 0.2250 0.0389 0.099 Uiso 1.00 1 c R . .
H12 H 0.8793 0.1105 0.1615 0.129 Uiso 1.00 1 c R . .
H13 H 0.7887 -0.0702 0.1251 0.129 Uiso 1.00 1 c R . .
H14 H 0.7676 0.0334 0.2486 0.142 Uiso 1.00 1 c R . .
H15 H 0.7583 0.3145 0.2249 0.142 Uiso 1.00 1 c R . .
H16 H 0.6094 -0.0231 0.1537 0.116 Uiso 1.00 1 c R . .
H17 H 0.5930 0.0901 0.2306 0.116 Uiso 1.00 1 c R . .
H18 H 0.0673 0.2977 0.1751 0.097 Uiso 1.00 1 c R . .
H19 H 0.0747 0.5869 0.1653 0.097 Uiso 1.00 1 c R . .
H20 H 0.5681 0.3434 -0.0615 0.100 Uiso 1.00 1 c R . .
H21 H 0.6844 0.2520 -0.0693 0.100 Uiso 1.00 1 c R . .
H22 H 0.6597 0.5265 -0.0590 0.100 Uiso 1.00 1 c R . .
H23 H 0.2430 0.3199 0.2473 0.075 Uiso 1.00 1 c R . .
H24 H 0.6374 0.0971 0.0398 0.084 Uiso 1.00 1 c R . .
H25 H 0.2605 0.4113 0.5992 0.212 Uiso 1.00 1 c R . .
H26 H 0.9853 -0.1587 0.0250 0.152 Uiso 1.00 1 c R . .
H27 H 0.2515 0.7590 0.1900 0.088 Uiso 1.00 1 c R . .
H28 H 0.5200 0.4577 0.1719 0.110 Uiso 1.00 1 c R . .
H29 H 0.3086 0.6769 0.6182 0.212 Uiso 1.00 1 c R . .
H30 H 0.3830 0.4435 0.6243 0.212 Uiso 1.00 1 c R . .
H31 H 1.0776 0.0163 0.0811 0.152 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR-92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S101 O103 1.415(6) ? . .
S101 O104 1.432(6) ? . .
S101 N101 1.603(5) ? . .
S101 C110 1.754(8) ? . .
O2 C2 1.22(1) ? . .
O101 C102 1.237(8) ? . .
O102 C102 1.23(1) ? . .
N1 C2 1.33(1) ? . .
N1 C7 1.46(1) ? . .
N3 C3 1.497(8) ? . .
N101 C101 1.437(9) ? . .
C2 C3 1.51(1) ? . .
C3 C4 1.494(9) ? . .
C4 C5 1.49(1) ? . .
C5 C6 1.55(1) ? . .
C6 C7 1.51(1) ? . .
C101 C102 1.56(1) ? . .
C101 C103 1.51(1) ? . .
C103 C104 1.51(1) ? . .
C104 C105 1.33(1) ? . .
C104 C109 1.29(1) ? . .
C105 C106 1.41(2) ? . .
C106 C107 1.18(2) ? . .
C107 C106 1.18(2) ? . .
C107 C108 1.30(2) ? . .
C108 C107 1.30(2) ? . .
C108 C109 1.46(2) ? . .
C110 C111 1.34(1) ? . .
C110 C115 1.37(1) ? . .
C111 C112 1.38(1) ? . .
C112 C113 1.34(1) ? . .
C113 C114 1.31(1) ? . .
C113 C116 1.52(1) ? . .
C114 C115 1.41(1) ? . .
O6 H26 0.9188 ? . .
O6 H31 1.1111 ? . .
N1 H28 1.1000 ? . .
N3 H20 0.9830 ? . .
N3 H21 0.9500 ? . .
N3 H22 0.9912 ? . .
N101 H27 0.7415 ? . .
C3 H24 0.9500 ? . .
C4 H10 0.9500 ? . .
C4 H11 0.9499 ? . .
C5 H12 0.9500 ? . .
C5 H13 0.9500 ? . .
C6 H14 0.9500 ? . .
C6 H15 0.9500 ? . .
C7 H16 0.9500 ? . .
C7 H17 0.9500 ? . .
C101 H23 0.9500 ? . .
C103 H18 0.9500 ? . .
C103 H19 0.9500 ? . .
C105 H1 0.9500 ? . .
C106 H2 0.9500 ? . .
C107 H3 0.9499 ? . .
C108 H4 0.9500 ? . .
C109 H5 0.9500 ? . .
C111 H8 0.9500 ? . .
C112 H9 0.9500 ? . .
C114 H6 0.9500 ? . .
C115 H7 0.9501 ? . .
C116 H25 0.9501 ? . .
C116 H29 0.9500 ? . .
C116 H30 0.9501 ? . .
H3 C107 0.9499 ? . .
H6 C114 0.9500 ? . .
H26 O6 0.9188 ? . .
H31 O6 1.1111 ? . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O104 S101 O103 117.9(3) ? . . .
N101 S101 O103 112.3(3) ? . . .
C110 S101 O103 105.9(3) ? . . .
N101 S101 O104 105.4(3) ? . . .
C110 S101 O104 108.6(3) ? . . .
S101 N101 C101 123.5(5) ? . . .
C110 S101 N101 106.0(3) ? . . .
S101 C110 C111 122.6(7) ? . . .
S101 C110 C115 118.4(6) ? . . .
O2 C2 N1 122.7(8) ? . . .
O2 C2 C3 121.5(8) ? . . .
O101 C102 C101 114.4(7) ? . . .
O101 C102 O102 126.1(8) ? . . .
O102 C102 C101 119.4(6) ? . . .
N1 C2 C3 115.7(7) ? . . .
C7 N1 C2 127.3(7) ? . . .
N1 C7 C6 110.7(6) ? . . .
N3 C3 C2 106.6(6) ? . . .
N3 C3 C4 112.3(6) ? . . .
N101 C101 C102 115.0(6) ? . . .
N101 C101 C103 109.8(6) ? . . .
C2 C3 C4 113.4(6) ? . . .
C3 C4 C5 114.6(6) ? . . .
C4 C5 C6 114.6(6) ? . . .
C5 C6 C7 114.4(6) ? . . .
C103 C101 C102 109.1(5) ? . . .
C101 C103 C104 115.6(6) ? . . .
C103 C104 C105 122.0(9) ? . . .
C103 C104 C109 121.6(9) ? . . .
C109 C104 C105 116(1) ? . . .
C104 C105 C106 120.8(8) ? . . .
C104 C109 C108 118.6(8) ? . . .
C105 C106 C107 121(1) ? . . .
C106 C107 C108 118(1) ? . . .
C107 C108 C109 120(1) ? . . .
C115 C110 C111 118.9(8) ? . . .
C110 C111 C112 120.1(8) ? . . .
C110 C115 C114 118.2(7) ? . . .
C111 C112 C113 122.3(7) ? . . .
C112 C113 C114 117.8(9) ? . . .
C112 C113 C116 121.6(7) ? . . .
C113 C114 C115 122.6(9) ? . . .
C116 C113 C114 120.6(8) ? . . .
S101 N101 H27 116.7620 ? . . .
H31 O6 H26 111.6471 ? . . .
H28 N1 C2 112.9890 ? . . .
H28 N1 C7 119.7117 ? . . .
N1 C7 H17 109.8605 ? . . .
N1 C7 H16 108.7432 ? . . .
H20 N3 C3 107.3383 ? . . .
H21 N3 C3 109.2457 ? . . .
H22 N3 C3 126.9205 ? . . .
N3 C3 H24 108.4670 ? . . .
H21 N3 H20 110.4086 ? . . .
H22 N3 H20 100.0152 ? . . .
H22 N3 H21 102.1229 ? . . .
N101 C101 H23 107.6759 ? . . .
H27 N101 C101 111.9249 ? . . .
C2 C3 H24 107.8830 ? . . .
C3 C4 H10 108.5795 ? . . .
H24 C3 C4 107.9610 ? . . .
C3 C4 H11 107.6601 ? . . .
H10 C4 C5 108.0478 ? . . .
H11 C4 C5 108.4724 ? . . .
C4 C5 H12 108.6311 ? . . .
C4 C5 H13 108.1382 ? . . .
H11 C4 H10 109.4494 ? . . .
H12 C5 C6 108.6221 ? . . .
H13 C5 C6 107.3289 ? . . .
C5 C6 H14 109.5363 ? . . .
C5 C6 H15 107.5363 ? . . .
H13 C5 H12 109.4565 ? . . .
C6 C7 H17 110.2313 ? . . .
H14 C6 C7 107.7660 ? . . .
H15 C6 C7 108.0666 ? . . .
C6 C7 H16 107.8014 ? . . .
H15 C6 H14 109.4630 ? . . .
H17 C7 H16 109.4608 ? . . .
H23 C101 C102 107.1744 ? . . .
H23 C101 C103 107.8812 ? . . .
C101 C103 H18 107.6832 ? . . .
C101 C103 H19 108.1772 ? . . .
H18 C103 C104 107.7846 ? . . .
H19 C103 C104 108.0278 ? . . .
H19 C103 H18 109.4644 ? . . .
C104 C105 H1 118.7457 ? . . .
C104 C109 H5 121.0454 ? . . .
H1 C105 C106 120.4915 ? . . .
C105 C106 H2 119.5421 ? . . .
H2 C106 C107 118.6199 ? . . .
C106 C107 H3 120.2570 ? . . .
C107 C108 H4 118.1356 ? . . .
H3 C107 C108 120.8847 ? . . .
C108 C109 H5 120.3666 ? . . .
H4 C108 C109 121.1363 ? . . .
C110 C111 H8 118.8412 ? . . .
C110 C115 H7 120.6272 ? . . .
H8 C111 C112 121.0809 ? . . .
C111 C112 H9 118.4074 ? . . .
H9 C112 C113 119.3010 ? . . .
C113 C114 H6 117.9677 ? . . .
C113 C116 H25 110.9064 ? . . .
C113 C116 H29 108.0381 ? . . .
C113 C116 H30 109.4526 ? . . .
C114 C115 H7 121.1361 ? . . .
H6 C114 C115 119.4462 ? . . .
H29 C116 H25 109.4682 ? . . .
H30 C116 H25 109.4728 ? . . .
H30 C116 H29 109.4765 ? . . .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(103) S(101) N(101) C(101) 43.9(6) ? . . . .
O(104) S(101) N(101) C(101) 173.6(5) ? . . . .
C(110) S(101) N(101) C(101) -71.3(6) ? . . . .
O(103) S(101) C(110) C(111) -7.5(8) ? . . . .
O(103) S(101) C(110) C(115) 173.5(6) ? . . . .
O(104) S(101) C(110) C(111) -135.1(6) ? . . . .
O(104) S(101) C(110) C(115) 45.9(7) ? . . . .
N(101) S(101) C(110) C(111) 112.0(7) ? . . . .
N(101) S(101) C(110) C(115) -66.9(7) ? . . . .
C(7) N(1) C(2) O(2) -174.5(7) ? . . . .
C(7) N(1) C(2) C(3) 3(1) ? . . . .
C(2) N(1) C(7) C(6) 64.2(9) ? . . . .
S(101) N(101) C(101) C(102) -90.3(7) ? . . . .
S(101) N(101) C(101) C(103) 146.3(5) ? . . . .
O(2) C(2) C(3) N(3) -16(1) ? . . . .
O(2) C(2) C(3) C(4) 107.2(9) ? . . . .
N(1) C(2) C(3) N(3) 165.1(6) ? . . . .
N(1) C(2) C(3) C(4) -70.7(9) ? . . . .
N(3) C(3) C(4) C(5) -157.2(6) ? . . . .
C(2) C(3) C(4) C(5) 81.9(8) ? . . . .
C(3) C(4) C(5) C(6) -59.2(8) ? . . . .
C(4) C(5) C(6) C(7) 61.2(6) ? . . . .
C(5) C(6) C(7) N(1) -79.2(6) ? . . . .
N(101) C(101) C(102) O(101) 174.3(6) ? . . . .
N(101) C(101) C(102) O(102) -7.3(9) ? . . . .
C(103) C(101) C(102) O(101) -61.9(8) ? . . . .
C(103) C(101) C(102) O(102) 116.5(7) ? . . . .
N(101) C(101) C(103) C(104) -73.2(8) ? . . . .
C(102) C(101) C(103) C(104) 159.9(7) ? . . . .
C(101) C(103) C(104) C(105) -58(1) ? . . . .
C(101) C(103) C(104) C(109) 127.3(9) ? . . . .
C(103) C(104) C(105) C(106) 175(1) ? . . . .
C(109) C(104) C(105) C(106) -9(1) ? . . . .
C(103) C(104) C(109) C(108) 177.5(9) ? . . . .
C(105) C(104) C(109) C(108) 2(1) ? . . . .
C(104) C(105) C(106) C(107) 19(1) ? . . . .
C(105) C(106) C(107) C(108) -20(1) ? . . . .
C(106) C(107) C(108) C(109) 13(1) ? . . . .
C(107) C(108) C(109) C(104) -3(1) ? . . . .
S(101) C(110) C(111) C(112) 178.4(7) ? . . . .
C(115) C(110) C(111) C(112) -2(1) ? . . . .
S(101) C(110) C(115) C(114) 179.4(7) ? . . . .
C(111) C(110) C(115) C(114) 0(1) ? . . . .
C(110) C(111) C(112) C(113) 1(1) ? . . . .
C(111) C(112) C(113) C(114) 1(1) ? . . . .
C(111) C(112) C(113) C(116) -178.6(8) ? . . . .
C(112) C(113) C(114) C(115) -3(1) ? . . . .
C(116) C(113) C(114) C(115) 176.3(8) ? . . . .
C(113) C(114) C(115) C(110) 2(1) ? . . . .
O(103) S(101) N(101) H(27) -102.7 ? . . . .
O(104) S(101) N(101) H(27) 27.0 ? . . . .
C(110) S(101) N(101) H(27) 142.1 ? . . . .
H(28) N(1) C(2) O(2) 6.0 ? . . . .
H(28) N(1) C(2) C(3) -176.1 ? . . . .
C(2) N(1) C(7) H(16) -54.1 ? . . . .
C(2) N(1) C(7) H(17) -173.8 ? . . . .
H(28) N(1) C(7) C(6) -116.4 ? . . . .
H(28) N(1) C(7) H(16) 125.4 ? . . . .
H(28) N(1) C(7) H(17) 5.6 ? . . . .
H(20) N(3) C(3) C(2) -56.5 ? . . . .
H(20) N(3) C(3) C(4) 178.7 ? . . . .
H(20) N(3) C(3) H(24) 59.5 ? . . . .
H(21) N(3) C(3) C(2) -176.2 ? . . . .
H(21) N(3) C(3) C(4) 59.0 ? . . . .
H(21) N(3) C(3) H(24) -60.3 ? . . . .
H(22) N(3) C(3) C(2) 61.1 ? . . . .
H(22) N(3) C(3) C(4) -63.7 ? . . . .
H(22) N(3) C(3) H(24) 177.0 ? . . . .
S(101) N(101) C(101) H(23) 29.1 ? . . . .
H(27) N(101) C(101) C(102) 57.7 ? . . . .
H(27) N(101) C(101) C(103) -65.7 ? . . . .
H(27) N(101) C(101) H(23) 177.1 ? . . . .
O(2) C(2) C(3) H(24) -133.3 ? . . . .
N(1) C(2) C(3) H(24) 48.8 ? . . . .
N(3) C(3) C(4) H(10) 82.0 ? . . . .
N(3) C(3) C(4) H(11) -36.4 ? . . . .
C(2) C(3) C(4) H(10) -39.0 ? . . . .
C(2) C(3) C(4) H(11) -157.4 ? . . . .
H(24) C(3) C(4) C(5) -37.6 ? . . . .
H(24) C(3) C(4) H(10) -158.5 ? . . . .
H(24) C(3) C(4) H(11) 83.1 ? . . . .
C(3) C(4) C(5) H(12) 179.1 ? . . . .
C(3) C(4) C(5) H(13) 60.4 ? . . . .
H(10) C(4) C(5) C(6) 61.9 ? . . . .
H(10) C(4) C(5) H(12) -59.7 ? . . . .
H(10) C(4) C(5) H(13) -178.4 ? . . . .
H(11) C(4) C(5) C(6) -179.5 ? . . . .
H(11) C(4) C(5) H(12) 58.8 ? . . . .
H(11) C(4) C(5) H(13) -59.9 ? . . . .
C(4) C(5) C(6) H(14) -177.7 ? . . . .
C(4) C(5) C(6) H(15) -58.8 ? . . . .
H(12) C(5) C(6) C(7) -177.1 ? . . . .
H(12) C(5) C(6) H(14) -56.0 ? . . . .
H(12) C(5) C(6) H(15) 62.9 ? . . . .
H(13) C(5) C(6) C(7) -58.9 ? . . . .
H(13) C(5) C(6) H(14) 62.2 ? . . . .
H(13) C(5) C(6) H(15) -178.9 ? . . . .
C(5) C(6) C(7) H(16) 39.6 ? . . . .
C(5) C(6) C(7) H(17) 159.0 ? . . . .
H(14) C(6) C(7) N(1) 158.7 ? . . . .
H(14) C(6) C(7) H(16) -82.5 ? . . . .
H(14) C(6) C(7) H(17) 37.0 ? . . . .
H(15) C(6) C(7) N(1) 40.5 ? . . . .
H(15) C(6) C(7) H(16) 159.3 ? . . . .
H(15) C(6) C(7) H(17) -81.2 ? . . . .
H(23) C(101) C(102) O(101) 54.6 ? . . . .
H(23) C(101) C(102) O(102) -127.0 ? . . . .
N(101) C(101) C(103) H(18) 166.2 ? . . . .
N(101) C(101) C(103) H(19) 48.0 ? . . . .
C(102) C(101) C(103) H(18) 39.4 ? . . . .
C(102) C(101) C(103) H(19) -78.8 ? . . . .
H(23) C(101) C(103) C(104) 43.8 ? . . . .
H(23) C(101) C(103) H(18) -76.7 ? . . . .
H(23) C(101) C(103) H(19) 165.1 ? . . . .
H(18) C(103) C(104) C(105) 62.4 ? . . . .
H(18) C(103) C(104) C(109) -112.2 ? . . . .
H(19) C(103) C(104) C(105) -179.4 ? . . . .
H(19) C(103) C(104) C(109) 6.0 ? . . . .
C(103) C(104) C(105) H(1) -3.8 ? . . . .
C(109) C(104) C(105) H(1) 171.1 ? . . . .
C(103) C(104) C(109) H(5) -1.8 ? . . . .
C(105) C(104) C(109) H(5) -176.7 ? . . . .
C(104) C(105) C(106) H(2) -160.7 ? . . . .
H(1) C(105) C(106) C(107) -160.8 ? . . . .
H(1) C(105) C(106) H(2) 18.5 ? . . . .
C(105) C(106) C(107) H(3) 158.0 ? . . . .
H(2) C(106) C(107) C(108) 160.0 ? . . . .
H(2) C(106) C(107) H(3) -21.2 ? . . . .
C(106) C(107) C(108) H(4) -165.5 ? . . . .
H(3) C(107) C(108) C(109) -165.7 ? . . . .
H(3) C(107) C(108) H(4) 15.8 ? . . . .
C(107) C(108) C(109) H(5) 175.6 ? . . . .
H(4) C(108) C(109) C(104) 174.8 ? . . . .
H(4) C(108) C(109) H(5) -5.9 ? . . . .
S(101) C(110) C(111) H(8) -1.2 ? . . . .
C(115) C(110) C(111) H(8) 177.8 ? . . . .
S(101) C(110) C(115) H(7) -0.1 ? . . . .
C(111) C(110) C(115) H(7) -179.1 ? . . . .
C(110) C(111) C(112) H(9) -178.4 ? . . . .
H(8) C(111) C(112) C(113) -178.6 ? . . . .
H(8) C(111) C(112) H(9) 1.2 ? . . . .
H(9) C(112) C(113) C(114) -178.4 ? . . . .
H(9) C(112) C(113) C(116) 1.6 ? . . . .
C(112) C(113) C(114) H(6) 178.0 ? . . . .
C(116) C(113) C(114) H(6) -2.0 ? . . . .
C(112) C(113) C(116) H(25) -89.4 ? . . . .
C(112) C(113) C(116) H(29) 150.6 ? . . . .
C(112) C(113) C(116) H(30) 31.5 ? . . . .
C(114) C(113) C(116) H(25) 90.6 ? . . . .
C(114) C(113) C(116) H(29) -29.4 ? . . . .
C(114) C(113) C(116) H(30) -148.5 ? . . . .
C(113) C(114) C(115) H(7) -177.6 ? . . . .
H(6) C(114) C(115) C(110) -178.8 ? . . . .
H(6) C(114) C(115) H(7) 0.7 ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S101 C101 2.679(7) ? . .
S101 C102 3.563(8) ? . .
S101 C111 2.719(8) ? . .
S101 C115 2.69(1) ? . .
O2 O2 3.415(7) ? . 64502
O2 O2 3.415(7) ? . 65502
O2 N1 2.231(9) ? . .
O2 N3 2.633(8) ? . .
O2 N3 2.789(8) ? . 65502
O2 C2 3.179(9) ? . 65502
O2 C3 2.386(9) ? . .
O2 C3 3.041(8) ? . 65502
O2 C4 3.364(9) ? . .
O2 C7 3.546(9) ? . 56501
O6 O101 2.776(7) ? . 65501
O6 C4 3.55(1) ? . .
O6 C102 3.546(9) ? . 65501
O101 O6 2.776(7) ? . 45501
O101 O102 2.198(8) ? . .
O101 O104 3.311(7) ? . 54501
O101 N3 2.814(8) ? . 64502
O101 N101 2.813(7) ? . 54501
O101 C101 2.359(8) ? . .
O101 C103 2.896(9) ? . .
O102 O103 3.386(7) ? . .
O102 N1 3.560(8) ? . .
O102 N3 3.222(8) ? . 64502
O102 N3 2.685(8) ? . 65502
O102 N101 2.786(8) ? . .
O102 C3 3.130(9) ? . 65502
O102 C4 3.534(9) ? . 65502
O102 C101 2.415(9) ? . .
O102 C103 3.41(1) ? . .
O103 O104 3.078(7) ? . 54501
O103 O104 2.440(7) ? . .
O103 N1 2.901(8) ? . .
O103 N101 2.509(7) ? . .
O103 C7 3.46(1) ? . .
O103 C101 3.081(8) ? . .
O103 C102 3.437(9) ? . .
O103 C110 2.538(9) ? . .
O103 C111 2.88(1) ? . .
O104 O101 3.311(7) ? . 56501
O104 O103 3.078(7) ? . 56501
O104 N101 2.416(8) ? . .
O104 C7 3.47(1) ? . 56501
O104 C101 3.432(8) ? . 56501
O104 C102 3.352(9) ? . 56501
O104 C110 2.594(9) ? . .
O104 C111 3.51(1) ? . 56501
O104 C115 3.04(1) ? . .
N1 C3 2.41(1) ? . .
N1 C4 3.07(1) ? . .
N1 C5 3.20(1) ? . .
N1 C6 2.45(1) ? . .
N3 O2 2.789(8) ? . 64502
N3 O101 2.814(8) ? . 65502
N3 O102 2.685(8) ? . 64502
N3 O102 3.222(8) ? . 65502
N3 C2 2.41(1) ? . .
N3 C4 2.484(8) ? . .
N3 C102 3.31(1) ? . 65502
N101 O101 2.813(7) ? . 56501
N101 C102 2.530(9) ? . .
N101 C103 2.414(9) ? . .
N101 C104 3.11(1) ? . .
N101 C110 2.683(8) ? . .
N101 C115 3.24(1) ? . .
C2 O2 3.179(9) ? . 64502
C2 C4 2.51(1) ? . .
C2 C5 3.26(1) ? . .
C2 C6 3.11(1) ? . .
C2 C7 2.50(1) ? . .
C3 O2 3.041(8) ? . 64502
C3 O102 3.130(9) ? . 64502
C3 C5 2.51(1) ? . .
C3 C6 3.08(1) ? . .
C3 C7 2.88(1) ? . .
C4 O6 3.55(1) ? . .
C4 O102 3.534(9) ? . 64502
C4 C6 2.56(1) ? . .
C4 C7 3.12(1) ? . .
C5 C7 2.57(1) ? . .
C7 O2 3.546(9) ? . 54501
C7 O104 3.47(1) ? . 54501
C101 O104 3.432(8) ? . 54501
C101 C104 2.56(1) ? . .
C101 C105 3.12(2) ? . .
C101 C110 3.358(9) ? . .
C102 O6 3.546(9) ? . 45501
C102 O104 3.352(9) ? . 54501
C102 N3 3.31(1) ? . 64502
C102 C103 2.50(1) ? . .
C103 C105 2.48(2) ? . .
C103 C109 2.45(1) ? . .
C104 C106 2.38(2) ? . .
C104 C107 2.74(2) ? . .
C104 C108 2.37(2) ? . .
C105 C107 2.26(2) ? . .
C105 C108 2.58(1) ? . .
C105 C109 2.23(1) ? . .
C106 C108 2.13(1) ? . .
C106 C109 2.63(2) ? . .
C107 C104 2.74(2) ? . .
C107 C105 2.26(2) ? . .
C107 C109 2.39(2) ? . .
C109 C107 2.39(2) ? . .
C110 C112 2.36(1) ? . .
C110 C113 2.77(1) ? . .
C110 C114 2.39(1) ? . .
C111 O104 3.51(1) ? . 54501
C111 C113 2.39(1) ? . .
C111 C114 2.69(1) ? . .
C111 C115 2.34(1) ? . .
C112 C114 2.27(1) ? . .
C112 C115 2.70(1) ? . .
C112 C116 2.50(1) ? . .
C113 C115 2.39(1) ? . .
C114 C116 2.46(1) ? . .
S101 H7 2.7883 ? . .
S101 H8 2.8163 ? . .
S101 H17 3.5709 ? . 56501
S101 H23 2.7023 ? . .
S101 H27 2.0467 ? . .
S101 H28 3.0783 ? . .
S101 H30 3.4489 ? . 65602
O2 H10 3.1775 ? . .
O2 H13 3.4337 ? . 56501
O2 H16 2.6008 ? . 56501
O2 H20 2.5736 ? . .
O2 H20 1.9680 ? . 65502
O2 H21 3.5764 ? . .
O2 H21 3.1746 ? . 65502
O2 H22 2.6607 ? . .
O2 H22 3.4742 ? . 65502
O2 H24 3.0227 ? . .
O2 H24 2.7477 ? . 56501
O2 H24 2.7013 ? . 65502
O2 H28 2.4144 ? . .
O6 H11 2.7814 ? . .
O6 H12 3.1881 ? . .
O6 H13 3.5901 ? . .
O6 H18 3.0039 ? . 65501
O6 H19 3.2567 ? . 64501
O6 H19 3.5138 ? . 64502
O101 H11 3.4176 ? . 64502
O101 H18 2.4773 ? . .
O101 H19 3.2894 ? . 54501
O101 H19 3.3623 ? . .
O101 H20 3.4421 ? . 64502
O101 H21 2.4879 ? . 64502
O101 H22 2.1935 ? . 64502
O101 H23 2.5388 ? . .
O101 H26 3.3240 ? . 45501
O101 H26 3.5762 ? . 65502
O101 H27 2.0903 ? . 54501
O101 H31 1.7491 ? . 45501
O102 H11 3.0097 ? . 65502
O102 H18 3.5384 ? . .
O102 H19 3.4283 ? . .
O102 H20 3.5783 ? . 64502
O102 H20 2.9882 ? . 65502
O102 H21 3.5437 ? . 64502
O102 H21 1.8783 ? . 65502
O102 H22 2.2340 ? . 64502
O102 H22 3.3842 ? . 65502
O102 H23 3.0193 ? . .
O102 H24 2.8221 ? . 65502
O102 H27 2.6750 ? . .
O102 H28 2.9815 ? . .
O102 H31 3.4474 ? . 45501
O103 H8 2.4936 ? . .
O103 H17 3.0165 ? . .
O103 H17 3.4972 ? . 56501
O103 H23 2.9337 ? . .
O103 H27 2.9419 ? . .
O103 H28 1.9081 ? . .
O103 H30 3.4220 ? . 65602
O104 H7 2.7850 ? . .
O104 H8 2.7679 ? . 56501
O104 H17 2.6928 ? . 56501
O104 H23 2.7340 ? . 56501
O104 H27 2.4668 ? . .
O104 H28 3.5764 ? . 56501
O104 H30 3.0248 ? . 65602
N1 H10 3.1436 ? . .
N1 H13 3.5542 ? . .
N1 H14 3.2200 ? . .
N1 H15 2.4918 ? . .
N1 H16 1.9814 ? . .
N1 H16 3.4023 ? . 56501
N1 H17 1.9942 ? . .
N1 H20 3.4177 ? . 64502
N1 H20 3.4338 ? . 65502
N1 H22 3.5439 ? . 64502
N1 H24 2.5474 ? . .
N3 H10 2.8241 ? . .
N3 H11 2.4992 ? . .
N3 H16 3.5524 ? . 65502
N3 H24 2.0109 ? . .
N3 H27 3.2194 ? . 64502
N3 H28 3.5503 ? . 64502
N101 H7 3.0992 ? . .
N101 H18 3.2034 ? . .
N101 H19 2.5065 ? . .
N101 H21 2.9433 ? . 65502
N101 H23 1.9485 ? . .
N101 H23 3.5029 ? . 56501
C2 H10 2.5585 ? . .
C2 H11 3.2791 ? . .
C2 H15 3.1052 ? . .
C2 H16 2.7209 ? . .
C2 H16 3.1984 ? . 56501
C2 H17 3.2355 ? . .
C2 H20 2.5342 ? . .
C2 H20 2.9799 ? . 65502
C2 H21 3.2459 ? . .
C2 H22 2.8277 ? . .
C2 H24 2.0194 ? . .
C2 H24 3.4130 ? . 65502
C2 H28 2.0259 ? . .
C3 H10 2.0096 ? . .
C3 H11 1.9988 ? . .
C3 H12 3.3096 ? . .
C3 H13 2.6951 ? . .
C3 H15 3.3392 ? . .
C3 H16 2.7350 ? . .
C3 H20 2.0208 ? . .
C3 H21 2.0200 ? . .
C3 H22 2.2372 ? . .
C3 H28 3.3850 ? . .
C4 H12 2.0107 ? . .
C4 H13 2.0050 ? . .
C4 H14 3.3570 ? . .
C4 H15 2.7251 ? . .
C4 H16 3.1556 ? . .
C4 H20 3.3077 ? . .
C4 H21 2.6627 ? . .
C4 H22 2.9401 ? . .
C4 H24 2.0024 ? . .
C5 H5 2.9819 ? . 64501
C5 H10 2.0039 ? . .
C5 H11 2.0088 ? . .
C5 H14 2.0699 ? . .
C5 H15 2.0462 ? . .
C5 H16 2.6104 ? . .
C5 H17 3.3602 ? . .
C5 H18 3.4538 ? . 65501
C5 H24 2.5527 ? . .
C6 H4 3.5710 ? . 64501
C6 H5 3.4305 ? . 64501
C6 H10 2.7424 ? . .
C6 H11 3.3592 ? . .
C6 H12 2.0591 ? . .
C6 H13 2.0437 ? . .
C6 H16 2.0183 ? . .
C6 H17 2.0467 ? . .
C6 H24 3.0856 ? . .
C6 H28 3.2517 ? . .
C6 H29 3.2975 ? . 64602
C7 H10 3.4248 ? . .
C7 H12 3.3655 ? . .
C7 H13 2.7324 ? . .
C7 H14 2.0179 ? . .
C7 H15 2.0214 ? . .
C7 H20 3.3364 ? . 64502
C7 H24 2.6691 ? . .
C7 H28 2.2213 ? . .
C7 H29 3.4617 ? . 64602
C7 H30 3.5259 ? . 64602
C101 H1 2.9638 ? . .
C101 H18 2.0166 ? . .
C101 H19 2.0224 ? . .
C101 H21 3.3973 ? . 65502
C101 H27 3.5903 ? . 54501
C101 H27 1.8467 ? . .
C101 H31 3.3879 ? . 45501
C102 H18 2.5052 ? . .
C102 H19 2.8031 ? . .
C102 H21 3.2891 ? . 64502
C102 H21 2.8915 ? . 65502
C102 H22 2.4197 ? . 64502
C102 H23 2.0533 ? . .
C102 H27 3.0229 ? . 54501
C102 H27 2.6593 ? . .
C102 H28 3.5512 ? . .
C102 H31 2.6241 ? . 45501
C103 H1 2.6261 ? . .
C103 H5 2.6174 ? . .
C103 H12 3.2770 ? . 45501
C103 H23 2.0190 ? . .
C103 H27 2.5788 ? . .
C103 H31 3.0842 ? . 45501
C104 H1 1.9721 ? . .
C104 H2 3.2129 ? . .
C104 H4 3.2229 ? . .
C104 H5 1.9603 ? . .
C104 H12 3.3708 ? . 45501
C104 H18 2.0133 ? . .
C104 H19 2.0162 ? . .
C104 H23 2.6326 ? . .
C104 H27 3.4058 ? . .
C105 H2 2.0522 ? . .
C105 H3 3.1118 ? . .
C105 H4 3.4937 ? . 54501
C105 H4 3.5284 ? . .
C105 H5 3.4100 ? . 54501
C105 H5 3.1058 ? . .
C105 H7 3.1401 ? . 54501
C105 H18 2.7229 ? . .
C105 H19 3.2274 ? . .
C105 H23 2.7611 ? . .
C106 H1 2.0615 ? . .
C106 H3 1.8469 ? . .
C106 H3 3.4118 ? . 54602
C106 H4 3.3647 ? . 54501
C106 H4 2.9619 ? . .
C106 H5 3.5762 ? . .
C107 H1 3.0862 ? . .
C107 H2 1.8319 ? . .
C107 H2 3.2997 ? . 55602
C107 H4 1.9341 ? . .
C107 H5 3.2394 ? . .
C108 H1 3.5227 ? . .
C108 H1 3.4006 ? . 56501
C108 H2 2.9750 ? . .
C108 H3 1.9605 ? . .
C108 H5 2.1049 ? . .
C108 H14 3.2703 ? . 46501
C108 H25 3.2342 ? . 55602
C109 H1 3.0838 ? . .
C109 H1 3.1223 ? . 56501
C109 H2 3.5633 ? . .
C109 H3 3.2569 ? . .
C109 H4 2.1124 ? . .
C109 H12 3.3044 ? . 46501
C109 H14 3.4184 ? . 46501
C109 H15 3.5196 ? . 45501
C109 H18 2.9863 ? . .
C109 H19 2.4909 ? . .
C110 H6 3.2494 ? . .
C110 H7 2.0295 ? . .
C110 H8 1.9793 ? . .
C110 H9 3.2021 ? . .
C110 H9 3.2318 ? . 65602
C110 H23 2.9635 ? . .
C110 H27 3.3016 ? . .
C110 H30 3.5776 ? . 65602
C111 H7 3.1834 ? . 54501
C111 H7 3.1978 ? . .
C111 H9 2.0172 ? . .
C111 H9 2.9307 ? . 65602
C111 H23 3.2875 ? . .
C112 H6 3.5504 ? . 54501
C112 H6 3.1249 ? . .
C112 H7 3.3193 ? . 54501
C112 H8 2.0434 ? . .
C112 H9 2.9666 ? . 65602
C112 H25 2.9386 ? . .
C112 H29 3.2024 ? . .
C112 H30 2.6095 ? . .
C113 H2 3.5881 ? . .
C113 H6 1.9445 ? . .
C113 H7 3.2377 ? . .
C113 H8 3.2414 ? . .
C113 H8 3.3676 ? . 65602
C113 H9 1.9874 ? . .
C113 H9 3.3410 ? . 65602
C113 H25 2.0597 ? . .
C113 H29 2.0263 ? . .
C113 H30 2.0430 ? . .
C114 H2 3.5874 ? . .
C114 H7 2.0720 ? . .
C114 H9 3.1278 ? . .
C114 H9 3.2635 ? . 56501
C114 H25 2.9074 ? . .
C114 H29 2.5423 ? . .
C114 H30 3.1708 ? . .
C115 H1 3.2030 ? . 56501
C115 H6 2.0554 ? . .
C115 H8 3.1921 ? . .
C115 H8 3.4256 ? . 56501
C115 H9 3.3279 ? . 56501
C115 H9 3.5747 ? . 65602
C116 H4 3.3171 ? . 54602
C116 H6 2.5715 ? . .
C116 H8 3.3460 ? . 65602
C116 H9 2.6445 ? . .
C116 H14 3.1637 ? . 65602
C116 H17 3.1155 ? . 65602
H1 C107 3.0862 ? . .
H1 C108 3.4006 ? . 54501
H1 C109 3.1223 ? . 54501
H1 C115 3.2030 ? . 54501
H2 C107 1.8319 ? . .
H2 C107 3.2997 ? . 54602
H3 C106 3.4118 ? . 55602
H4 C6 3.5710 ? . 46501
H4 C105 3.4937 ? . 56501
H4 C106 3.3647 ? . 56501
H4 C107 1.9341 ? . .
H4 C116 3.3171 ? . 55602
H5 C5 2.9819 ? . 46501
H5 C6 3.4305 ? . 46501
H5 C105 3.4100 ? . 56501
H5 C107 3.2394 ? . .
H6 C110 3.2494 ? . .
H6 C112 3.1249 ? . .
H6 C112 3.5504 ? . 56501
H6 C113 1.9445 ? . .
H6 C115 2.0554 ? . .
H6 C116 2.5715 ? . .
H7 C105 3.1401 ? . 56501
H7 C111 3.1834 ? . 56501
H7 C112 3.3193 ? . 56501
H8 O104 2.7679 ? . 54501
H8 C113 3.3676 ? . 64602
H8 C115 3.4256 ? . 54501
H8 C116 3.3460 ? . 64602
H9 C110 3.2318 ? . 64602
H9 C111 2.9307 ? . 64602
H9 C112 2.9666 ? . 64602
H9 C113 3.3410 ? . 64602
H9 C114 3.2635 ? . 54501
H9 C115 3.3279 ? . 54501
H9 C115 3.5747 ? . 64602
H11 O6 2.7814 ? . .
H11 O101 3.4176 ? . 65502
H11 O102 3.0097 ? . 64502
H12 O6 3.1881 ? . .
H12 C103 3.2770 ? . 65501
H12 C104 3.3708 ? . 65501
H12 C109 3.3044 ? . 64501
H13 O2 3.4337 ? . 54501
H13 O6 3.5901 ? . .
H14 C108 3.2703 ? . 64501
H14 C109 3.4184 ? . 64501
H14 C116 3.1637 ? . 64602
H15 C109 3.5196 ? . 65501
H16 O2 2.6008 ? . 54501
H16 N1 3.4023 ? . 54501
H16 N3 3.5524 ? . 64502
H16 C2 3.1984 ? . 54501
H17 S101 3.5709 ? . 54501
H17 O103 3.4972 ? . 54501
H17 O104 2.6928 ? . 54501
H17 C116 3.1155 ? . 64602
H18 O6 3.0039 ? . 45501
H18 C5 3.4538 ? . 45501
H19 O6 3.2567 ? . 46501
H19 O6 3.5138 ? . 65502
H19 O101 3.2894 ? . 56501
H20 O2 1.9680 ? . 64502
H20 O101 3.4421 ? . 65502
H20 O102 2.9882 ? . 64502
H20 O102 3.5783 ? . 65502
H20 N1 3.4338 ? . 64502
H20 N1 3.4177 ? . 65502
H20 C2 2.9799 ? . 64502
H20 C7 3.3364 ? . 65502
H21 O2 3.1746 ? . 64502
H21 O101 2.4879 ? . 65502
H21 O102 1.8783 ? . 64502
H21 O102 3.5437 ? . 65502
H21 N101 2.9433 ? . 64502
H21 C101 3.3973 ? . 64502
H21 C102 2.8915 ? . 64502
H21 C102 3.2891 ? . 65502
H22 O2 3.4742 ? . 64502
H22 O101 2.1935 ? . 65502
H22 O102 3.3842 ? . 64502
H22 O102 2.2340 ? . 65502
H22 N1 3.5439 ? . 65502
H22 C102 2.4197 ? . 65502
H23 O104 2.7340 ? . 54501
H23 N101 3.5029 ? . 54501
H24 O2 2.7477 ? . 54501
H24 O2 2.7013 ? . 64502
H24 O102 2.8221 ? . 64502
H24 C2 3.4130 ? . 64502
H25 C108 3.2342 ? . 54602
H26 O101 3.3240 ? . 65501
H26 O101 3.5762 ? . 64502
H27 O101 2.0903 ? . 56501
H27 N3 3.2194 ? . 65502
H27 C101 3.5903 ? . 56501
H27 C102 3.0229 ? . 56501
H28 O104 3.5764 ? . 54501
H28 N3 3.5503 ? . 65502
H29 C6 3.2975 ? . 65602
H29 C7 3.4617 ? . 65602
H30 S101 3.4489 ? . 64602
H30 O103 3.4220 ? . 64602
H30 O104 3.0248 ? . 64602
H30 C7 3.5259 ? . 65602
H30 C110 3.5776 ? . 64602
H31 O101 1.7491 ? . 65501
H31 O102 3.4474 ? . 65501
H31 C101 3.3879 ? . 65501
H31 C102 2.6241 ? . 65501
H31 C103 3.0842 ? . 65501

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

data_(R)-1:(S)-2
_database_code_depnum_ccdc_archive 'CCDC 220042'

_audit_creation_date             2004-02-06
_audit_creation_method           'by CrystalStructure 3.6.0'
_audit_update_record             ?

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C22 H29 N3 O5 S '
_chemical_formula_moiety         'C22 H29 N3 O5 S '
_chemical_formula_weight         447.55
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   11.2302(4)
_cell_length_b                   5.5390(2)
_cell_length_c                   17.850(1)
_cell_angle_alpha                90
_cell_angle_beta                 95.444(2)
_cell_angle_gamma                90
_cell_volume                     1105.4(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3284
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      68.2
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476.00
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.952

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            24356
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_theta_max         68.21
_diffrn_measured_fraction_theta_max 0.9889
_diffrn_reflns_theta_full        68.21
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted     R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3851
_reflns_number_gt                2355
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.0670
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         2385
_refine_ls_number_parameters     329
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0001Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       14(2)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1612 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.02(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S101 S 0.9761(1) 0.5346(4) 0.22420(7) 0.0446(5) Uani 1.00 1 d . . .
O2 O 1.0534(3) 1.0231(8) 0.4028(1) 0.055(1) Uani 1.00 1 d . . .
O101 O 0.7582(3) 0.8278(8) 0.3991(2) 0.068(1) Uani 1.00 1 d . . .
O102 O 0.8967(3) 0.5435(7) 0.4220(1) 0.057(1) Uani 1.00 1 d . . .
O103 O 0.9731(3) 0.7913(7) 0.2329(2) 0.056(1) Uani 1.00 1 d . . .
O104 O 1.0887(3) 0.4099(6) 0.2368(1) 0.063(1) Uani 1.00 1 d . . .
N1 N 1.2104(4) 1.020(1) 0.3331(2) 0.053(2) Uani 1.00 1 d . . .
N3 N 1.1190(3) 0.6491(7) 0.4886(2) 0.042(1) Uani 1.00 1 d . . .
N101 N 0.8849(4) 0.4067(8) 0.2767(2) 0.042(2) Uani 1.00 1 d . . .
C2 C 1.1483(5) 0.934(1) 0.3884(3) 0.042(2) Uani 1.00 1 d . . .
C3 C 1.2038(4) 0.721(1) 0.4331(3) 0.039(2) Uani 1.00 1 d . . .
C4 C 1.3267(3) 0.7729(9) 0.4746(2) 0.045(2) Uani 1.00 1 d . . .
C5 C 1.4303(4) 0.7546(9) 0.4248(2) 0.051(2) Uani 1.00 1 d . . .
C6 C 1.4278(4) 0.9335(9) 0.3618(3) 0.051(2) Uani 1.00 1 d . . .
C7 C 1.3174(4) 0.923(1) 0.3049(3) 0.064(2) Uani 1.00 1 d . . .
C101 C 0.7838(4) 0.542(1) 0.3031(3) 0.040(2) Uani 1.00 1 d . . .
C102 C 0.8168(5) 0.650(1) 0.3822(3) 0.042(2) Uani 1.00 1 d . . .
C103 C 0.6753(5) 0.378(1) 0.3044(3) 0.048(2) Uani 1.00 1 d . . .
C104 C 0.6170(5) 0.318(1) 0.2275(3) 0.042(2) Uani 1.00 1 d . . .
C105 C 0.5290(6) 0.459(1) 0.1926(4) 0.123(3) Uani 1.00 1 d . . .
C106 C 0.4782(6) 0.406(1) 0.1205(4) 0.138(4) Uani 1.00 1 d . . .
C107 C 0.5122(5) 0.216(1) 0.0841(3) 0.074(2) Uani 1.00 1 d . . .
C108 C 0.5998(5) 0.080(1) 0.1161(3) 0.092(3) Uani 1.00 1 d . . .
C109 C 0.6512(5) 0.131(1) 0.1884(3) 0.080(2) Uani 1.00 1 d . . .
C110 C 0.9155(4) 0.473(1) 0.1316(2) 0.040(2) Uani 1.00 1 d . . .
C111 C 0.8445(4) 0.6424(9) 0.0924(3) 0.047(2) Uani 1.00 1 d . . .
C112 C 0.7998(4) 0.598(1) 0.0187(3) 0.053(2) Uani 1.00 1 d . . .
C113 C 0.8255(5) 0.389(1) -0.0177(3) 0.051(2) Uani 1.00 1 d . . .
C114 C 0.8974(4) 0.223(1) 0.0219(3) 0.058(2) Uani 1.00 1 d . . .
C115 C 0.9411(4) 0.262(1) 0.0962(3) 0.052(2) Uani 1.00 1 d . . .
C116 C 0.7797(4) 0.350(1) -0.0997(3) 0.083(2) Uani 1.00 1 d . . .
H1 H 0.5083 0.6067 0.2150 0.143 Uiso 1.00 1 c R . .
H2 H 0.4132 0.5006 0.0987 0.158 Uiso 1.00 1 c R . .
H3 H 0.4738 0.1718 0.0363 0.086 Uiso 1.00 1 c R . .
H4 H 0.700(3) 0.223(8) 0.340(2) 0.04(1) Uiso 1.00 1 c . . .
H5 H 0.617(3) 0.469(7) 0.333(2) 0.03(1) Uiso 1.00 1 c . . .
H6 H 0.772(3) 0.676(8) 0.266(2) 0.04(1) Uiso 1.00 1 c . . .
H7 H 0.6302 -0.0491 0.0887 0.108 Uiso 1.00 1 c R . .
H8 H 0.7125 0.0265 0.2099 0.092 Uiso 1.00 1 c R . .
H9 H 1.173(4) 1.130(9) 0.305(2) 0.07(2) Uiso 1.00 1 c . . .
H10 H 1.3020 0.7575 0.2937 0.077 Uiso 1.00 1 c R . .
H11 H 1.3330 1.0055 0.2602 0.077 Uiso 1.00 1 c R . .
H12 H 1.4314 1.0918 0.3824 0.061 Uiso 1.00 1 c R . .
H13 H 1.4962 0.9059 0.3355 0.061 Uiso 1.00 1 c R . .
H14 H 0.8264 0.7889 0.1165 0.056 Uiso 1.00 1 c R . .
H15 H 0.9882 0.1428 0.1235 0.063 Uiso 1.00 1 c R . .
H16 H 0.9188 0.0796 -0.0025 0.070 Uiso 1.00 1 c R . .
H17 H 1.202(3) 0.595(7) 0.401(2) 0.02(1) Uiso 1.00 1 c . . .
H21 H 1.5021 0.7805 0.4564 0.062 Uiso 1.00 1 c R . .
H22 H 1.4309 0.5966 0.4042 0.062 Uiso 1.00 1 c R . .
H23 H 1.3258 0.9312 0.4950 0.053 Uiso 1.00 1 c R . .
H24 H 1.3407 0.6592 0.5143 0.053 Uiso 1.00 1 c R . .
H25 H 0.7501 0.7155 -0.0072 0.063 Uiso 1.00 1 c R . .
H26 H 0.913(4) 0.30(1) 0.306(3) 0.08(2) Uiso 1.00 1 c . . .
H18 H 0.6949 0.3600 -0.1061 0.100 Uiso 1.00 1 c R . .
H19 H 0.8127 0.4740 -0.1283 0.100 Uiso 1.00 1 c R . .
H20 H 0.8046 0.1973 -0.1164 0.100 Uiso 1.00 1 c R . .
H27 H 1.1180 0.7732 0.5253 0.050 Uiso 1.00 1 c R . .
H28 H 1.0410 0.6299 0.4637 0.050 Uiso 1.00 1 c R . .
H29 H 1.1440 0.5019 0.5125 0.050 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S101 O103 1.431(4) ? . .
S101 O104 1.439(3) ? . .
S101 N101 1.616(5) ? . .
S101 C110 1.761(4) ? . .
O2 C2 1.223(6) ? . .
O101 C102 1.238(7) ? . .
O102 C102 1.240(6) ? . .
N1 C2 1.348(7) ? . .
N1 C7 1.450(7) ? . .
N3 C3 1.493(6) ? . .
N101 C101 1.476(7) ? . .
C2 C3 1.526(7) ? . .
C3 C4 1.531(6) ? . .
C4 C5 1.532(6) ? . .
C5 C6 1.498(7) ? . .
C6 C7 1.528(6) ? . .
C101 C102 1.544(7) ? . .
C101 C103 1.523(8) ? . .
C103 C104 1.500(7) ? . .
C104 C105 1.362(8) ? . .
C104 C109 1.329(8) ? . .
C105 C106 1.387(9) ? . .
C106 C107 1.32(1) ? . .
C107 C108 1.324(8) ? . .
C108 C109 1.391(8) ? . .
C110 C111 1.378(7) ? . .
C110 C115 1.372(8) ? . .
C111 C112 1.385(6) ? . .
C112 C113 1.370(8) ? . .
C113 C114 1.374(8) ? . .
C113 C116 1.519(7) ? . .
C114 C115 1.386(7) ? . .
N1 H9 0.88(5) ? . .
N3 H27 0.9500 ? . .
N3 H28 0.9500 ? . .
N3 H29 0.9500 ? . .
N101 H26 0.82(5) ? . .
C3 H17 0.90(4) ? . .
C4 H23 0.9500 ? . .
C4 H24 0.9500 ? . .
C5 H21 0.9500 ? . .
C5 H22 0.9500 ? . .
C6 H12 0.9500 ? . .
C6 H13 0.9500 ? . .
C7 H10 0.9500 ? . .
C7 H11 0.9500 ? . .
C101 H6 1.00(4) ? . .
C103 H4 1.09(4) ? . .
C103 H5 1.01(4) ? . .
C105 H1 0.9500 ? . .
C106 H2 0.9500 ? . .
C107 H3 0.9499 ? . .
C108 H7 0.9499 ? . .
C109 H8 0.9500 ? . .
C111 H14 0.9500 ? . .
C112 H25 0.9500 ? . .
C114 H16 0.9500 ? . .
C115 H15 0.9500 ? . .
C116 H18 0.9500 ? . .
C116 H19 0.9500 ? . .
C116 H20 0.9500 ? . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O104 S101 O103 119.3(2) ? . . .
N101 S101 O103 110.4(2) ? . . .
C110 S101 O103 106.5(2) ? . . .
N101 S101 O104 107.1(2) ? . . .
C110 S101 O104 108.0(2) ? . . .
S101 N101 C101 120.8(4) ? . . .
C110 S101 N101 104.5(2) ? . . .
S101 C110 C111 119.9(4) ? . . .
S101 C110 C115 121.1(4) ? . . .
O2 C2 N1 122.3(5) ? . . .
O2 C2 C3 121.6(4) ? . . .
O101 C102 C101 116.3(4) ? . . .
O101 C102 O102 127.7(5) ? . . .
O102 C102 C101 115.9(5) ? . . .
N1 C2 C3 116.2(5) ? . . .
C7 N1 C2 128.9(5) ? . . .
N1 C7 C6 113.6(4) ? . . .
N3 C3 C2 107.3(4) ? . . .
N3 C3 C4 109.4(4) ? . . .
N101 C101 C102 111.3(4) ? . . .
N101 C101 C103 110.0(5) ? . . .
C2 C3 C4 114.3(4) ? . . .
C3 C4 C5 114.0(4) ? . . .
C4 C5 C6 115.5(4) ? . . .
C5 C6 C7 115.5(4) ? . . .
C103 C101 C102 109.9(4) ? . . .
C101 C103 C104 113.5(4) ? . . .
C103 C104 C109 122.0(5) ? . . .
C103 C104 C105 121.9(5) ? . . .
C109 C104 C105 116.1(5) ? . . .
C104 C105 C106 121.4(6) ? . . .
C104 C109 C108 121.9(5) ? . . .
C105 C106 C107 120.9(6) ? . . .
C106 C107 C108 118.6(6) ? . . .
C107 C108 C109 120.9(6) ? . . .
C115 C110 C111 118.9(4) ? . . .
C110 C111 C112 120.1(5) ? . . .
C110 C115 C114 120.0(5) ? . . .
C111 C112 C113 121.8(5) ? . . .
C112 C113 C114 117.3(5) ? . . .
C112 C113 C116 120.5(5) ? . . .
C113 C114 C115 121.9(5) ? . . .
C116 C113 C114 122.1(5) ? . . .
S101 N101 H26 116(3) ? . . .
H9 N1 C2 114(2) ? . . .
H9 N1 C7 115(2) ? . . .
N1 C7 H10 106.8936 ? . . .
N1 C7 H11 109.7879 ? . . .
N3 C3 H17 103(2) ? . . .
H27 N3 C3 108.3923 ? . . .
H28 N3 C3 109.6981 ? . . .
H29 N3 C3 110.3039 ? . . .
H28 N3 H27 109.4741 ? . . .
H29 N3 H27 109.4795 ? . . .
H29 N3 H28 109.4735 ? . . .
N101 C101 H6 102(2) ? . . .
H26 N101 C101 114(3) ? . . .
C2 C3 H17 106(2) ? . . .
H17 C3 C4 115(2) ? . . .
C3 C4 H23 108.4770 ? . . .
C3 C4 H24 108.3001 ? . . .
H23 C4 C5 108.6657 ? . . .
C4 C5 H22 108.6417 ? . . .
H24 C4 C5 107.9096 ? . . .
C4 C5 H21 107.1071 ? . . .
H24 C4 H23 109.4630 ? . . .
C5 C6 H12 108.8927 ? . . .
C5 C6 H13 107.8966 ? . . .
H22 C5 C6 108.5667 ? . . .
H21 C5 C6 107.4522 ? . . .
H22 C5 H21 109.4588 ? . . .
C6 C7 H10 107.2582 ? . . .
C6 C7 H11 109.6766 ? . . .
H12 C6 C7 107.0995 ? . . .
H13 C6 C7 107.9020 ? . . .
H13 C6 H12 109.4614 ? . . .
H11 C7 H10 109.4574 ? . . .
H6 C101 C102 109(2) ? . . .
H6 C101 C103 113(2) ? . . .
C101 C103 H4 108(1) ? . . .
C101 C103 H5 105(2) ? . . .
H4 C103 C104 114(2) ? . . .
H5 C103 C104 109(1) ? . . .
H5 C103 H4 104(2) ? . . .
C104 C105 H1 119.7177 ? . . .
C104 C109 H8 119.8294 ? . . .
H1 C105 C106 118.3654 ? . . .
C105 C106 H2 119.8448 ? . . .
H2 C106 C107 119.0345 ? . . .
C106 C107 H3 121.4174 ? . . .
C107 C108 H7 119.5272 ? . . .
H3 C107 C108 119.9247 ? . . .
C108 C109 H8 118.2347 ? . . .
H7 C108 C109 119.5087 ? . . .
C110 C111 H14 119.3078 ? . . .
C110 C115 H15 119.1739 ? . . .
H14 C111 C112 120.6314 ? . . .
C111 C112 H25 118.8753 ? . . .
H25 C112 C113 119.3008 ? . . .
C113 C114 H16 118.9836 ? . . .
C113 C116 H18 110.6250 ? . . .
C113 C116 H19 107.6003 ? . . .
C113 C116 H20 110.1679 ? . . .
C114 C115 H15 120.7942 ? . . .
H16 C114 C115 119.1466 ? . . .
H19 C116 H18 109.4732 ? . . .
H20 C116 H18 109.4746 ? . . .
H20 C116 H19 109.4694 ? . . .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O(103) S(101) N(101) C(101) 22.1(4) ? . . . .
O(104) S(101) N(101) C(101) 153.5(3) ? . . . .
C(110) S(101) N(101) C(101) -92.0(4) ? . . . .
O(103) S(101) C(110) C(111) -20.0(5) ? . . . .
O(103) S(101) C(110) C(115) 157.5(4) ? . . . .
O(104) S(101) C(110) C(111) -149.3(4) ? . . . .
O(104) S(101) C(110) C(115) 28.2(5) ? . . . .
N(101) S(101) C(110) C(111) 96.9(4) ? . . . .
N(101) S(101) C(110) C(115) -85.6(4) ? . . . .
C(7) N(1) C(2) O(2) -173.9(5) ? . . . .
C(7) N(1) C(2) C(3) 6.8(8) ? . . . .
C(2) N(1) C(7) C(6) -66.7(7) ? . . . .
S(101) N(101) C(101) C(102) -94.6(5) ? . . . .
S(101) N(101) C(101) C(103) 143.3(4) ? . . . .
O(2) C(2) C(3) N(3) 2.9(7) ? . . . .
O(2) C(2) C(3) C(4) -118.6(5) ? . . . .
N(1) C(2) C(3) N(3) -177.7(4) ? . . . .
N(1) C(2) C(3) C(4) 60.8(6) ? . . . .
N(3) C(3) C(4) C(5) 158.2(4) ? . . . .
C(2) C(3) C(4) C(5) -81.5(5) ? . . . .
C(3) C(4) C(5) C(6) 63.7(5) ? . . . .
C(4) C(5) C(6) C(7) -59.8(6) ? . . . .
C(5) C(6) C(7) N(1) 73.7(6) ? . . . .
N(101) C(101) C(102) O(101) 156.4(5) ? . . . .
N(101) C(101) C(102) O(102) -25.7(7) ? . . . .
C(103) C(101) C(102) O(101) -81.5(6) ? . . . .
C(103) C(101) C(102) O(102) 96.4(6) ? . . . .
N(101) C(101) C(103) C(104) -72.6(6) ? . . . .
C(102) C(101) C(103) C(104) 164.6(5) ? . . . .
C(101) C(103) C(104) C(105) -89.2(7) ? . . . .
C(101) C(103) C(104) C(109) 88.3(7) ? . . . .
C(103) C(104) C(105) C(106) 177.9(6) ? . . . .
C(109) C(104) C(105) C(106) 0.3(9) ? . . . .
C(103) C(104) C(109) C(108) -177.8(5) ? . . . .
C(105) C(104) C(109) C(108) -0.2(7) ? . . . .
C(104) C(105) C(106) C(107) 1(1) ? . . . .
C(105) C(106) C(107) C(108) -3(1) ? . . . .
C(106) C(107) C(108) C(109) 3(1) ? . . . .
C(107) C(108) C(109) C(104) -1.5(9) ? . . . .
S(101) C(110) C(111) C(112) 177.9(4) ? . . . .
C(115) C(110) C(111) C(112) 0.4(7) ? . . . .
S(101) C(110) C(115) C(114) -176.5(4) ? . . . .
C(111) C(110) C(115) C(114) 1.0(8) ? . . . .
C(110) C(111) C(112) C(113) -1.1(7) ? . . . .
C(111) C(112) C(113) C(114) 0.4(8) ? . . . .
C(111) C(112) C(113) C(116) -177.2(5) ? . . . .
C(112) C(113) C(114) C(115) 1.0(8) ? . . . .
C(116) C(113) C(114) C(115) 178.6(5) ? . . . .
C(113) C(114) C(115) C(110) -1.7(8) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S101 C101 2.689(5) ? . .
S101 C102 3.538(5) ? . .
S101 C111 2.724(4) ? . .
S101 C115 2.736(6) ? . .
O2 O101 3.482(5) ? . .
O2 O102 3.223(5) ? . .
O2 O102 3.411(5) ? . 56501
O2 O103 3.337(4) ? . .
O2 N1 2.252(5) ? . .
O2 N3 2.640(5) ? . .
O2 N101 3.514(5) ? . 56501
O2 C3 2.403(6) ? . .
O2 C4 3.498(5) ? . .
O2 C102 3.358(6) ? . .
O101 O102 2.224(5) ? . .
O101 N101 3.581(6) ? . .
O101 C101 2.369(7) ? . .
O101 C103 3.104(7) ? . .
O101 C103 3.565(7) ? . 56501
O102 O2 3.411(5) ? . 54501
O102 N3 2.725(4) ? . .
O102 N101 2.692(5) ? . .
O102 C3 3.573(6) ? . .
O102 C101 2.366(5) ? . .
O102 C103 3.231(6) ? . .
O103 O104 2.477(5) ? . .
O103 N1 3.317(5) ? . .
O103 N101 2.505(6) ? . .
O103 C2 3.342(5) ? . .
O103 C101 2.915(6) ? . .
O103 C102 3.417(6) ? . .
O103 C110 2.565(6) ? . .
O103 C111 2.894(5) ? . .
O103 C115 3.566(6) ? . 56501
O104 N1 3.008(6) ? . 54501
O104 N101 2.461(6) ? . .
O104 C110 2.596(5) ? . .
O104 C115 2.987(6) ? . .
N1 O104 3.008(6) ? . 56501
N1 C3 2.441(7) ? . .
N1 C4 3.054(6) ? . .
N1 C5 3.189(6) ? . .
N1 C6 2.493(6) ? . .
N3 C2 2.432(6) ? . .
N3 C4 2.467(5) ? . .
N101 O2 3.514(5) ? . 54501
N101 C102 2.493(7) ? . .
N101 C103 2.456(7) ? . .
N101 C104 3.093(7) ? . .
N101 C109 3.305(7) ? . .
N101 C110 2.671(6) ? . .
N101 C111 3.529(6) ? . .
N101 C115 3.437(7) ? . .
C2 C4 2.568(6) ? . .
C2 C5 3.325(7) ? . .
C2 C6 3.219(7) ? . .
C2 C7 2.525(7) ? . .
C3 C5 2.568(6) ? . .
C3 C6 3.153(7) ? . .
C3 C7 2.945(7) ? . .
C4 C6 2.562(6) ? . .
C4 C7 3.134(6) ? . .
C5 C7 2.559(6) ? . .
C101 C104 2.528(7) ? . .
C101 C105 3.350(8) ? . .
C101 C109 3.321(8) ? . .
C101 C110 3.546(7) ? . .
C102 C103 2.512(8) ? . .
C103 O101 3.565(7) ? . 54501
C103 C105 2.502(8) ? . .
C103 C109 2.475(8) ? . .
C104 C106 2.398(8) ? . .
C104 C107 2.774(7) ? . .
C104 C108 2.378(8) ? . .
C105 C107 2.353(9) ? . .
C105 C108 2.664(9) ? . .
C105 C109 2.283(9) ? . .
C106 C108 2.27(1) ? . .
C106 C109 2.670(9) ? . .
C107 C109 2.362(8) ? . .
C110 C112 2.394(6) ? . .
C110 C113 2.798(7) ? . .
C110 C114 2.389(7) ? . .
C111 C113 2.408(7) ? . .
C111 C114 2.732(7) ? . .
C111 C114 3.526(8) ? . 56501
C111 C115 2.368(7) ? . .
C111 C115 3.598(8) ? . 56501
C112 C114 2.344(8) ? . .
C112 C115 2.735(7) ? . .
C112 C116 2.510(7) ? . .
C113 C115 2.412(7) ? . .
C114 C111 3.526(8) ? . 54501
C114 C116 2.533(7) ? . .
C115 O103 3.566(6) ? . 54501
C115 C111 3.598(8) ? . 54501
S101 H6 2.60(4) ? . .
S101 H9 3.37(4) ? . 54501
S101 H14 2.8095 ? . .
S101 H15 2.8296 ? . .
S101 H26 2.12(5) ? . .
O2 H9 2.38(4) ? . .
O2 H17 2.90(4) ? . .
O2 H17 3.58(4) ? . 56501
O2 H23 3.3717 ? . .
O2 H26 2.71(5) ? . 56501
O2 H27 2.6318 ? . .
O2 H28 2.4445 ? . .
O2 H28 3.5394 ? . 56501
O2 H29 3.5815 ? . .
O2 H29 3.3952 ? . 56501
O101 H4 3.56(4) ? . .
O101 H4 2.49(4) ? . 56501
O101 H5 2.73(3) ? . .
O101 H6 2.54(4) ? . .
O101 H8 3.5427 ? . 56501
O101 H13 3.0822 ? . 45501
O101 H21 3.1537 ? . 45501
O101 H28 3.4533 ? . .
O102 H4 3.10(4) ? . .
O102 H5 3.40(3) ? . .
O102 H6 3.09(3) ? . .
O102 H17 3.49(3) ? . .
O102 H26 2.49(5) ? . .
O102 H27 3.2139 ? . .
O102 H28 1.7835 ? . .
O102 H29 3.0859 ? . .
O103 H6 2.47(4) ? . .
O103 H8 3.1947 ? . 56501
O103 H9 3.11(4) ? . .
O103 H14 2.5265 ? . .
O103 H15 2.7752 ? . 56501
O103 H26 3.11(5) ? . .
O103 H26 3.21(5) ? . 56501
O104 H9 2.13(5) ? . 54501
O104 H10 3.1648 ? . .
O104 H11 3.5359 ? . 54501
O104 H15 2.6679 ? . .
O104 H17 3.25(3) ? . .
O104 H26 2.49(5) ? . .
N1 H10 1.9506 ? . .
N1 H11 1.9842 ? . .
N1 H12 2.5834 ? . .
N1 H13 3.2672 ? . .
N1 H17 2.65(4) ? . .
N1 H17 3.42(4) ? . 56501
N1 H22 3.5558 ? . .
N1 H23 3.0915 ? . .
N3 H17 1.91(3) ? . .
N3 H23 2.7922 ? . .
N3 H24 2.4892 ? . .
N101 H4 2.66(4) ? . .
N101 H5 3.28(3) ? . .
N101 H6 1.96(4) ? . .
N101 H8 3.0284 ? . .
N101 H9 3.57(4) ? . 54501
N101 H14 3.5687 ? . .
N101 H15 3.4015 ? . .
C2 H9 1.89(5) ? . .
C2 H10 2.7119 ? . .
C2 H11 3.2559 ? . .
C2 H12 3.3081 ? . .
C2 H17 1.98(4) ? . .
C2 H23 2.6211 ? . .
C2 H24 3.3344 ? . .
C2 H26 3.54(5) ? . 56501
C2 H27 2.6535 ? . .
C2 H28 2.5318 ? . .
C2 H29 3.2660 ? . .
C3 H9 3.22(5) ? . .
C3 H10 2.8227 ? . .
C3 H12 3.4655 ? . .
C3 H21 3.3523 ? . .
C3 H22 2.7371 ? . .
C3 H23 2.0413 ? . .
C3 H24 2.0393 ? . .
C3 H27 2.0065 ? . .
C3 H28 2.0217 ? . .
C3 H29 2.0286 ? . .
C4 H10 3.2158 ? . .
C4 H12 2.7529 ? . .
C4 H13 3.3509 ? . .
C4 H17 2.07(3) ? . .
C4 H21 2.0265 ? . .
C4 H22 2.0447 ? . .
C4 H27 2.5918 ? . .
C4 H28 3.2929 ? . .
C4 H29 2.6811 ? . .
C5 H5 3.20(3) ? . 65501
C5 H10 2.6300 ? . .
C5 H11 3.3397 ? . .
C5 H12 2.0165 ? . .
C5 H13 2.0049 ? . .
C5 H17 2.71(3) ? . .
C5 H23 2.0450 ? . .
C5 H24 2.0361 ? . .
C6 H1 3.3783 ? . 65501
C6 H4 3.50(4) ? . 66501
C6 H5 3.40(4) ? . 65501
C6 H9 3.15(4) ? . .
C6 H10 2.0249 ? . .
C6 H11 2.0534 ? . .
C6 H17 3.29(4) ? . .
C6 H21 1.9996 ? . .
C6 H22 2.0127 ? . .
C6 H23 2.7351 ? . .
C6 H24 3.3434 ? . .
C7 H1 3.3003 ? . 65501
C7 H9 1.99(4) ? . .
C7 H12 2.0230 ? . .
C7 H13 2.0326 ? . .
C7 H17 2.89(4) ? . .
C7 H21 3.3437 ? . .
C7 H22 2.7579 ? . .
C7 H23 3.3865 ? . .
C101 H1 3.3538 ? . .
C101 H4 2.14(4) ? . .
C101 H5 2.04(3) ? . .
C101 H8 3.3644 ? . .
C101 H8 3.2178 ? . 56501
C101 H26 1.97(5) ? . .
C102 H4 2.78(4) ? . .
C102 H4 3.49(4) ? . 56501
C102 H5 2.53(3) ? . .
C102 H6 2.10(3) ? . .
C102 H26 2.65(5) ? . .
C102 H28 2.7883 ? . .
C103 H1 2.6646 ? . .
C103 H6 2.13(4) ? . .
C103 H8 2.6346 ? . .
C103 H12 3.5600 ? . 44501
C103 H13 3.3760 ? . 44501
C103 H26 2.70(5) ? . .
C104 H1 2.0099 ? . .
C104 H2 3.2474 ? . .
C104 H4 2.19(3) ? . .
C104 H5 2.06(3) ? . .
C104 H6 2.68(4) ? . .
C104 H7 3.2214 ? . .
C104 H8 1.9809 ? . .
C104 H13 3.3565 ? . 44501
C104 H26 3.49(5) ? . .
C105 H2 2.0345 ? . .
C105 H3 3.2203 ? . .
C105 H4 3.37(3) ? . .
C105 H5 2.61(3) ? . .
C105 H6 3.15(4) ? . .
C105 H7 3.5449 ? . 56501
C105 H8 3.1548 ? . .
C105 H13 3.5988 ? . 45501
C105 H18 3.5925 ? . 65502
C106 H1 2.0198 ? . .
C106 H3 1.9851 ? . .
C106 H3 3.2510 ? . 65502
C106 H7 3.1289 ? . .
C106 H7 3.5379 ? . 56501
C106 H25 3.2857 ? . 64502
C106 H18 3.5931 ? . 64502
C106 H18 3.1721 ? . 65502
C106 H20 3.5558 ? . 65502
C107 H1 3.1900 ? . .
C107 H2 1.9624 ? . .
C107 H3 3.3297 ? . 65502
C107 H7 1.9731 ? . .
C107 H7 3.5813 ? . 65502
C107 H8 3.2004 ? . .
C107 H25 3.1284 ? . 64502
C107 H18 3.1009 ? . 64502
C108 H1 3.3750 ? . 54501
C108 H2 3.1283 ? . .
C108 H3 1.9770 ? . .
C108 H3 3.5744 ? . 64502
C108 H8 2.0218 ? . .
C108 H14 3.0126 ? . 54501
C108 H25 3.5330 ? . 54501
C108 H18 3.5159 ? . 64502
C109 H1 3.3715 ? . 54501
C109 H1 3.1459 ? . .
C109 H3 3.2204 ? . .
C109 H4 2.75(3) ? . .
C109 H5 3.25(3) ? . .
C109 H6 3.12(4) ? . 54501
C109 H6 3.54(4) ? . .
C109 H7 2.0345 ? . .
C109 H13 3.5126 ? . 44501
C109 H14 3.0951 ? . 54501
C109 H26 3.58(5) ? . .
C110 H6 3.21(4) ? . .
C110 H14 2.0205 ? . .
C110 H15 2.0141 ? . .
C110 H16 3.2399 ? . .
C110 H25 3.2434 ? . .
C110 H26 3.26(5) ? . .
C111 H6 3.28(4) ? . .
C111 H7 2.9471 ? . 56501
C111 H8 3.4232 ? . 56501
C111 H15 3.2247 ? . .
C111 H15 3.2291 ? . 56501
C111 H16 3.1147 ? . 56501
C111 H25 2.0230 ? . .
C112 H3 3.1623 ? . 65502
C112 H7 3.0765 ? . 56501
C112 H14 2.0402 ? . .
C112 H16 3.2033 ? . .
C112 H16 3.0254 ? . 56501
C112 H18 2.7541 ? . .
C112 H19 2.7290 ? . .
C112 H20 3.2803 ? . .
C113 H14 3.2627 ? . .
C113 H15 3.2676 ? . .
C113 H16 2.0136 ? . .
C113 H25 2.0135 ? . .
C113 H18 2.0562 ? . .
C113 H19 2.0209 ? . .
C113 H20 2.0509 ? . .
C114 H14 3.0880 ? . 54501
C114 H15 2.0425 ? . .
C114 H25 3.2804 ? . 54501
C114 H25 3.2059 ? . .
C114 H18 3.1601 ? . .
C114 H19 3.0890 ? . .
C114 H20 2.5920 ? . .
C115 H14 2.9575 ? . 54501
C115 H14 3.2248 ? . .
C115 H16 2.0263 ? . .
C116 H2 2.9082 ? . 64502
C116 H16 2.6808 ? . .
C116 H25 2.6514 ? . .
H1 C6 3.3783 ? . 45501
H1 C7 3.3003 ? . 45501
H1 C108 3.3750 ? . 56501
H1 C109 3.3715 ? . 56501
H2 C116 2.9082 ? . 65502
H3 C106 3.2510 ? . 64502
H3 C107 3.3297 ? . 64502
H3 C108 3.5744 ? . 65502
H3 C112 3.1623 ? . 64502
H4 O101 2.49(4) ? . 54501
H4 C6 3.50(4) ? . 44501
H4 C102 3.49(4) ? . 54501
H5 C5 3.20(3) ? . 45501
H5 C6 3.40(4) ? . 45501
H6 C109 3.12(4) ? . 56501
H7 C105 3.5449 ? . 54501
H7 C106 3.5379 ? . 54501
H7 C107 3.5813 ? . 64502
H7 C111 2.9471 ? . 54501
H7 C112 3.0765 ? . 54501
H8 O101 3.5427 ? . 54501
H8 O103 3.1947 ? . 54501
H8 C101 3.2178 ? . 54501
H8 C111 3.4232 ? . 54501
H9 S101 3.37(4) ? . 56501
H9 O104 2.13(5) ? . 56501
H9 N101 3.57(4) ? . 56501
H11 O104 3.5359 ? . 56501
H12 C103 3.5600 ? . 66501
H13 O101 3.0822 ? . 65501
H13 C103 3.3760 ? . 66501
H13 C104 3.3565 ? . 66501
H13 C105 3.5988 ? . 65501
H13 C109 3.5126 ? . 66501
H14 C108 3.0126 ? . 56501
H14 C109 3.0951 ? . 56501
H14 C114 3.0880 ? . 56501
H14 C115 2.9575 ? . 56501
H15 O103 2.7752 ? . 54501
H15 C111 3.2291 ? . 54501
H16 C111 3.1147 ? . 54501
H16 C112 3.0254 ? . 54501
H17 O2 3.58(4) ? . 54501
H17 N1 3.42(4) ? . 54501
H21 O101 3.1537 ? . 65501
H25 C106 3.2857 ? . 65502
H25 C107 3.1284 ? . 65502
H25 C108 3.5330 ? . 56501
H25 C114 3.2804 ? . 56501
H26 O2 2.71(5) ? . 54501
H26 O103 3.21(5) ? . 54501
H26 C2 3.54(5) ? . 54501
H18 C105 3.5925 ? . 64502
H18 C106 3.1721 ? . 64502
H18 C106 3.5931 ? . 65502
H18 C107 3.1009 ? . 65502
H18 C108 3.5159 ? . 65502
H20 C106 3.5558 ? . 64502
H28 O2 3.5394 ? . 54501
H29 O2 3.3952 ? . 54501
#==============================================================================

data_(R)-1:(R)-1
_database_code_depnum_ccdc_archive 'CCDC 234395'

_audit_creation_date             2004-02-07
_audit_creation_method           'by CrystalStructure 3.6.0'
_audit_update_record             ?

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C6 H13 Cl N2 O '
_chemical_formula_moiety         'C6 H13 Cl N2 O '
_chemical_formula_weight         164.63
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   5.0426(6)
_cell_length_b                   7.6092(7)
_cell_length_c                   21.615(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     829.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7956
_cell_measurement_theta_min      5.8
_cell_measurement_theta_max      67.9
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352.00
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_T_max  0.898

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            18438
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_theta_max         68.18
_diffrn_measured_fraction_theta_max 0.9808
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_full 0.9808
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted     R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1474
_reflns_number_gt                1228
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1233
_refine_ls_number_parameters     121
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  553 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.364 0.702
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.3344(2) 1.2420(1) 0.08282(4) 0.0542(2) Uani 1.00 1 d . . .
O2 O 1.1778(4) 0.7476(3) 0.04445(9) 0.0478(6) Uani 1.00 1 d . . .
N1 N 0.9752(7) 0.5819(4) 0.1163(2) 0.054(1) Uani 1.00 1 d . . .
N3 N 0.8375(8) 1.0078(4) 0.0444(1) 0.0425(9) Uani 1.00 1 d . . .
C2 C 0.9989(6) 0.7269(4) 0.0823(2) 0.0391(9) Uani 1.00 1 d . . .
C3 C 0.7974(7) 0.8726(4) 0.0930(1) 0.0378(9) Uani 1.00 1 d . . .
C4 C 0.8194(9) 0.9568(4) 0.1568(1) 0.045(1) Uani 1.00 1 d . . .
C5 C 0.6889(8) 0.8515(5) 0.2080(2) 0.054(1) Uani 1.00 1 d . . .
C6 C 0.8031(9) 0.6701(5) 0.2188(2) 0.058(1) Uani 1.00 1 d . . .
C7 C 0.781(1) 0.5460(5) 0.1640(2) 0.063(1) Uani 1.00 1 d . . .
H1 H 1.082(7) 0.503(5) 0.109(2) 0.05(1) Uiso 1.00 1 c . . .
H2 H 0.630(6) 0.818(4) 0.088(1) 0.035(8) Uiso 1.00 1 c . . .
H3 H 0.7425 1.0707 0.1556 0.054 Uiso 1.00 1 c R . .
H4 H 1.0029 0.9664 0.1662 0.054 Uiso 1.00 1 c R . .
H5 H 0.5058 0.8420 0.1983 0.065 Uiso 1.00 1 c R . .
H6 H 0.7092 0.9154 0.2455 0.065 Uiso 1.00 1 c R . .
H7 H 0.7076 0.6193 0.2522 0.070 Uiso 1.00 1 c R . .
H8 H 0.9851 0.6794 0.2297 0.070 Uiso 1.00 1 c R . .
H9 H 0.7998 0.4283 0.1779 0.076 Uiso 1.00 1 c R . .
H10 H 0.6117 0.5609 0.1456 0.076 Uiso 1.00 1 c R . .
H11 H 1.00(1) 1.073(5) 0.054(2) 0.08(1) Uiso 1.00 1 c . . .
H12 H 0.722(8) 1.089(4) 0.049(1) 0.05(1) Uiso 1.00 1 c . . .
H13 H 0.844(8) 0.955(5) 0.007(2) 0.06(1) Uiso 1.00 1 c . . .


#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O2 C2 1.227(4) ? . .
N1 C2 1.331(5) ? . .
N1 C7 1.447(6) ? . .
N3 C3 1.483(4) ? . .
C2 C3 1.522(5) ? . .
C3 C4 1.526(4) ? . .
C4 C5 1.516(5) ? . .
C5 C6 1.513(6) ? . .
C6 C7 1.520(5) ? . .
N1 H1 0.82(4) ? . .
N3 H11 0.99(5) ? . .
N3 H12 0.86(4) ? . .
N3 H13 0.91(4) ? . .
C3 H2 0.95(3) ? . .
C4 H3 0.9500 ? . .
C4 H4 0.9500 ? . .
C5 H5 0.9500 ? . .
C5 H6 0.9500 ? . .
C6 H7 0.9500 ? . .
C6 H8 0.9500 ? . .
C7 H9 0.9500 ? . .
C7 H10 0.9500 ? . .
H13 N3 0.91(4) ? . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O2 C2 N1 122.7(3) ? . . .
O2 C2 C3 119.9(3) ? . . .
N1 C2 C3 117.4(3) ? . . .
C7 N1 C2 127.6(3) ? . . .
N1 C7 C6 113.0(3) ? . . .
N3 C3 C2 107.9(3) ? . . .
N3 C3 C4 109.8(3) ? . . .
C2 C3 C4 113.2(3) ? . . .
C3 C4 C5 114.0(3) ? . . .
C4 C5 C6 115.4(3) ? . . .
C5 C6 C7 114.7(3) ? . . .
H1 N1 C2 115(2) ? . . .
H1 N1 C7 116(2) ? . . .
N1 C7 H9 109.7523 ? . . .
N1 C7 H10 106.7298 ? . . .
H11 N3 C3 108(2) ? . . .
H12 N3 C3 108(2) ? . . .
N3 C3 H2 110(1) ? . . .
H13 N3 C3 109(2) ? . . .
H12 N3 H11 100(3) ? . . .
H13 N3 H11 112(3) ? . . .
H13 N3 H12 117(3) ? . . .
C2 C3 H2 104(1) ? . . .
C3 C4 H4 107.1910 ? . . .
H2 C3 C4 110(1) ? . . .
C3 C4 H3 109.1438 ? . . .
H4 C4 C5 107.9345 ? . . .
C4 C5 H5 107.4149 ? . . .
H3 C4 C5 109.0095 ? . . .
C4 C5 H6 107.7382 ? . . .
H4 C4 H3 109.4616 ? . . .
H5 C5 C6 109.5854 ? . . .
C5 C6 H7 107.2023 ? . . .
C5 C6 H8 109.7571 ? . . .
H6 C5 C6 107.0981 ? . . .
H6 C5 H5 109.4617 ? . . .
H7 C6 C7 107.6709 ? . . .
H8 C6 C7 107.9135 ? . . .
C6 C7 H9 109.3468 ? . . .
C6 C7 H10 108.4994 ? . . .
H8 C6 H7 109.4583 ? . . .
H10 C7 H9 109.4588 ? . . .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 N1 C2 O2 176.9(3) ? . . . .
C2 N1 C7 C6 -63.2(5) ? . . . .
O2 C2 C3 N3 9.7(4) ? . . . .
N1 C2 C3 N3 -171.9(3) ? . . . .
N3 C3 C4 C5 159.3(3) ? . . . .
C3 C4 C5 C6 61.8(5) ? . . . .
C4 C5 C6 C7 -61.6(5) ? . . . .
C5 C6 C7 N1 77.0(5) ? . . . .
H11 N3 C3 C2 -73.2(4) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 N1 3.239(3) ? . 56501
Cl1 N3 3.184(4) ? . .
Cl1 N3 3.209(4) ? . 65501
O2 O2 3.170(3) ? . 46502
O2 O2 3.170(3) ? . 56502
O2 N1 2.245(4) ? . .
O2 N3 2.620(4) ? . .
O2 N3 2.849(4) ? . 56502
O2 C2 3.187(4) ? . 56502
O2 C3 2.384(4) ? . .
O2 C3 3.430(4) ? . 65501
O2 C3 3.165(4) ? . 56502
O2 C4 3.421(4) ? . .
N1 Cl1 3.239(3) ? . 54501
N1 C3 2.440(4) ? . .
N1 C4 3.086(5) ? . .
N1 C5 3.198(5) ? . .
N1 C6 2.474(5) ? . .
N3 Cl1 3.209(4) ? . 45501
N3 O2 2.849(4) ? . 46502
N3 C2 2.429(5) ? . .
N3 C4 2.462(4) ? . .
C2 O2 3.187(4) ? . 46502
C2 C4 2.545(5) ? . .
C2 C5 3.276(5) ? . .
C2 C6 3.143(5) ? . .
C2 C7 2.494(5) ? . .
C3 O2 3.430(4) ? . 45501
C3 O2 3.165(4) ? . 46502
C3 C5 2.552(5) ? . .
C3 C6 3.127(5) ? . .
C3 C7 2.922(5) ? . .
C4 C6 2.562(5) ? . .
C4 C7 3.135(5) ? . .
C5 C7 2.554(5) ? . .
Cl1 H1 2.42(4) ? . 56501
Cl1 H2 3.56(3) ? . 65501
Cl1 H3 2.8997 ? . 65501
Cl1 H4 3.2309 ? . .
Cl1 H9 3.4272 ? . 66501
Cl1 H10 3.1123 ? . 66501
Cl1 H11 2.20(4) ? . .
Cl1 H12 3.38(4) ? . .
Cl1 H12 2.39(4) ? . 65501
O2 H1 2.37(4) ? . .
O2 H2 2.97(3) ? . .
O2 H2 2.53(3) ? . 65501
O2 H2 2.92(3) ? . 56502
O2 H4 3.2360 ? . .
O2 H10 3.4041 ? . 65501
O2 H11 2.63(4) ? . .
O2 H12 3.47(4) ? . .
O2 H12 3.28(3) ? . 56502
O2 H13 2.45(4) ? . .
O2 H13 2.08(4) ? . 56502
N1 H2 2.57(3) ? . .
N1 H4 3.1210 ? . .
N1 H5 3.5583 ? . .
N1 H7 3.2467 ? . .
N1 H8 2.5611 ? . .
N1 H9 1.9814 ? . .
N1 H10 1.9463 ? . .
N1 H10 3.2755 ? . 65501
N1 H13 3.26(4) ? . 56502
N3 H1 3.55(3) ? . 46502
N3 H2 2.02(3) ? . .
N3 H3 2.4964 ? . .
N3 H4 2.7785 ? . .
C2 H1 1.85(4) ? . .
C2 H2 1.99(3) ? . .
C2 H2 3.26(3) ? . 65501
C2 H3 3.3210 ? . .
C2 H4 2.5713 ? . .
C2 H8 3.2074 ? . .
C2 H9 3.2324 ? . .
C2 H10 2.6987 ? . .
C2 H11 2.70(4) ? . .
C2 H12 3.17(4) ? . .
C2 H13 2.51(4) ? . .
C2 H13 2.94(4) ? . 56502
C3 H1 3.18(4) ? . .
C3 H3 2.0450 ? . .
C3 H4 2.0219 ? . .
C3 H5 2.7196 ? . .
C3 H6 3.3428 ? . .
C3 H8 3.4338 ? . .
C3 H10 2.7927 ? . .
C3 H11 2.02(4) ? . .
C3 H12 1.94(3) ? . .
C3 H13 1.98(4) ? . .
C4 H2 2.06(3) ? . .
C4 H5 2.0161 ? . .
C4 H6 2.0200 ? . .
C4 H7 3.3416 ? . .
C4 H7 3.5287 ? . 65503
C4 H7 3.3289 ? . 75503
C4 H8 2.7627 ? . .
C4 H8 3.1401 ? . 75503
C4 H10 3.1986 ? . .
C4 H11 2.56(4) ? . .
C4 H12 2.58(3) ? . .
C4 H13 3.24(4) ? . .
C5 H2 2.62(3) ? . .
C5 H3 2.0349 ? . .
C5 H4 2.0222 ? . .
C5 H7 2.0109 ? . .
C5 H7 2.9811 ? . 65503
C5 H8 2.0409 ? . .
C5 H8 3.2774 ? . 75503
C5 H9 3.3325 ? . .
C5 H9 3.5341 ? . 65503
C5 H10 2.6194 ? . .
C6 H1 3.05(3) ? . .
C6 H2 3.16(3) ? . .
C6 H3 3.3548 ? . .
C6 H4 2.7190 ? . .
C6 H4 3.0881 ? . 74503
C6 H5 2.0389 ? . .
C6 H5 3.4450 ? . 64503
C6 H6 2.0096 ? . .
C6 H6 3.3203 ? . 64503
C6 H6 3.2248 ? . 74503
C6 H9 2.0417 ? . .
C6 H9 3.5840 ? . 75503
C6 H10 2.0318 ? . .
C7 H1 1.96(4) ? . .
C7 H2 2.74(3) ? . .
C7 H4 3.3881 ? . .
C7 H5 2.7482 ? . .
C7 H6 3.3368 ? . .
C7 H6 3.3070 ? . 64503
C7 H6 3.3786 ? . 74503
C7 H7 2.0220 ? . .
C7 H8 2.0249 ? . .
H1 Cl1 2.42(4) ? . 54501
H1 N3 3.55(3) ? . 56502
H2 Cl1 3.56(3) ? . 45501
H2 O2 2.53(3) ? . 45501
H2 O2 2.92(3) ? . 46502
H2 C2 3.26(3) ? . 45501
H3 Cl1 2.8997 ? . 45501
H4 C6 3.0881 ? . 75503
H5 C6 3.4450 ? . 65503
H6 C6 3.3203 ? . 65503
H6 C6 3.2248 ? . 75503
H6 C7 3.3070 ? . 65503
H6 C7 3.3786 ? . 75503
H7 C4 3.5287 ? . 64503
H7 C4 3.3289 ? . 74503
H7 C5 2.9811 ? . 64503
H8 C4 3.1401 ? . 74503
H8 C5 3.2774 ? . 74503
H9 Cl1 3.4272 ? . 44501
H9 C5 3.5341 ? . 64503
H9 C6 3.5840 ? . 74503
H10 Cl1 3.1123 ? . 44501
H10 O2 3.4041 ? . 45501
H10 N1 3.2755 ? . 45501
H12 Cl1 2.39(4) ? . 45501
H12 O2 3.28(3) ? . 46502
H13 O2 2.45(4) ? . .
H13 O2 2.08(4) ? . 46502
H13 N1 3.26(4) ? . 46502
H13 C2 2.51(4) ? . .
H13 C2 2.94(4) ? . 46502
H13 C3 1.98(4) ? . .
H13 C4 3.24(4) ? . .

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

data_(S)-2:(S)-2
_database_code_depnum_ccdc_archive 'CCDC 234396'

_audit_creation_date             2004-02-07
_audit_creation_method           'by CrystalStructure 3.6.0'
_audit_update_record             ?

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C16 H17 N O4 S '
_chemical_formula_moiety         'C16 H17 N O4 S '
_chemical_formula_weight         319.37
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z

#------------------------------------------------------------------------------

_cell_length_a                   5.212(4)
_cell_length_b                   13.5426(8)
_cell_length_c                   22.162(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1564(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9016
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      67.8
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672.00
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.942

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            32768
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_theta_max         68.05
_diffrn_measured_fraction_theta_max 0.9843
_diffrn_reflns_theta_full        68.05
_diffrn_measured_fraction_theta_full 0.9843
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refinement using reflections with F² > 2.0 sigma(F²).
The weighted     R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2805
_reflns_number_gt                2242
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1090
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         2253
_refine_ls_number_parameters     224
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_shift/su_max          0.0000
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       22(6)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1110 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S101 S 0.8635(2) 0.77873(8) 0.73941(4) 0.0450(3) Uani 1.00 1 d . . .
O101 O 1.0150(6) 0.7022(3) 0.5634(1) 0.072(1) Uani 1.00 1 d . . .
O102 O 0.5990(6) 0.7267(2) 0.5475(1) 0.0584(9) Uani 1.00 1 d . . .
O103 O 1.1240(6) 0.7670(2) 0.7200(1) 0.0630(9) Uani 1.00 1 d . . .
O104 O 0.7775(6) 0.8717(2) 0.7620(1) 0.0564(9) Uani 1.00 1 d . . .
N101 N 0.6867(8) 0.7545(3) 0.6813(1) 0.044(1) Uani 1.00 1 d . . .
C101 C 0.7378(7) 0.6655(3) 0.6443(1) 0.038(1) Uani 1.00 1 d . . .
C102 C 0.7728(8) 0.7021(3) 0.5790(2) 0.039(1) Uani 1.00 1 d . . .
C103 C 0.5296(8) 0.5874(3) 0.6482(2) 0.048(1) Uani 1.00 1 d . . .
C104 C 0.5910(8) 0.4995(3) 0.6087(2) 0.045(1) Uani 1.00 1 d . . .
C105 C 0.7913(9) 0.4363(3) 0.6233(2) 0.060(2) Uani 1.00 1 d . . .
C106 C 0.858(1) 0.3589(4) 0.5845(2) 0.070(2) Uani 1.00 1 d . . .
C107 C 0.720(1) 0.3442(4) 0.5327(3) 0.072(2) Uani 1.00 1 d . . .
C108 C 0.523(1) 0.4045(4) 0.5185(3) 0.076(2) Uani 1.00 1 d . . .
C109 C 0.4571(9) 0.4829(3) 0.5556(2) 0.059(2) Uani 1.00 1 d . . .
C110 C 0.8010(8) 0.6873(3) 0.7936(1) 0.044(1) Uani 1.00 1 d . . .
C111 C 0.932(1) 0.6003(4) 0.7942(2) 0.064(2) Uani 1.00 1 d . . .
C112 C 0.864(1) 0.5261(4) 0.8348(2) 0.083(2) Uani 1.00 1 d . . .
C113 C 0.661(1) 0.5386(4) 0.8741(2) 0.068(2) Uani 1.00 1 d . . .
C114 C 0.537(1) 0.6269(4) 0.8730(2) 0.071(2) Uani 1.00 1 d . . .
C115 C 0.6005(9) 0.7014(3) 0.8336(2) 0.057(1) Uani 1.00 1 d . . .
C116 C 0.585(2) 0.4571(4) 0.9173(3) 0.111(3) Uani 1.00 1 d . . .
H1 H 0.4244 0.3912 0.4834 0.092 Uiso 1.00 1 c R . .
H2 H 0.7693 0.2924 0.5062 0.087 Uiso 1.00 1 c R . .
H3 H 0.9957 0.3159 0.5946 0.085 Uiso 1.00 1 c R . .
H4 H 0.8833 0.4467 0.6597 0.072 Uiso 1.00 1 c R . .
H5 H 0.3206 0.5259 0.5446 0.071 Uiso 1.00 1 c R . .
H6 H 0.5071 0.7616 0.8332 0.068 Uiso 1.00 1 c R . .
H7 H 0.3987 0.6361 0.9004 0.086 Uiso 1.00 1 c R . .
H8 H 0.9565 0.4656 0.8353 0.099 Uiso 1.00 1 c R . .
H9 H 1.0693 0.5903 0.7667 0.077 Uiso 1.00 1 c R . .
H10 H 0.3732 0.6168 0.6354 0.058 Uiso 1.00 1 c R . .
H11 H 0.5126 0.5652 0.6886 0.058 Uiso 1.00 1 c R . .
H12 H 0.6945 0.4018 0.9119 0.133 Uiso 1.00 1 c R . .
H13 H 0.4127 0.4384 0.9090 0.133 Uiso 1.00 1 c R . .
H14 H 0.5971 0.4798 0.9577 0.133 Uiso 1.00 1 c R . .
H15 H 1.02(1) 0.737(4) 0.534(2) 0.09(2) Uiso 1.00 1 c . . .
H16 H 0.543(8) 0.758(3) 0.684(2) 0.03(1) Uiso 1.00 1 c . . .
H17 H 0.8945 0.6368 0.6574 0.045 Uiso 1.00 1 c R . .


#==============================================================================

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SIR92
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S101 O103 1.433(3) ? . .
S101 O104 1.427(3) ? . .
S101 N101 1.617(4) ? . .
S101 C110 1.756(4) ? . .
O101 C102 1.309(5) ? . .
O102 C102 1.191(5) ? . .
N101 C101 1.482(5) ? . .
C101 C102 1.539(5) ? . .
C101 C103 1.518(6) ? . .
C103 C104 1.511(6) ? . .
C104 C105 1.389(6) ? . .
C104 C109 1.386(6) ? . .
C105 C106 1.399(7) ? . .
C106 C107 1.370(8) ? . .
C107 C108 1.351(8) ? . .
C108 C109 1.386(7) ? . .
C110 C111 1.361(7) ? . .
C110 C115 1.383(6) ? . .
C111 C112 1.395(7) ? . .
C112 C113 1.383(9) ? . .
C113 C114 1.360(7) ? . .
C113 C116 1.513(7) ? . .
C114 C115 1.374(7) ? . .
O101 H15 0.79(5) ? . .
N101 H16 0.76(4) ? . .
C101 H17 0.9500 ? . .
C103 H10 0.9500 ? . .
C103 H11 0.9501 ? . .
C105 H4 0.9499 ? . .
C106 H3 0.9500 ? . .
C107 H2 0.9500 ? . .
C108 H1 0.9499 ? . .
C109 H5 0.9500 ? . .
C111 H9 0.9500 ? . .
C112 H8 0.9500 ? . .
C114 H7 0.9500 ? . .
C115 H6 0.9500 ? . .
C116 H12 0.9500 ? . .
C116 H13 0.9500 ? . .
C116 H14 0.9499 ? . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O104 S101 O103 120.0(2) ? . . .
N101 S101 O103 106.2(2) ? . . .
C110 S101 O103 107.6(2) ? . . .
N101 S101 O104 106.2(2) ? . . .
C110 S101 O104 108.9(2) ? . . .
S101 N101 C101 120.2(3) ? . . .
C110 S101 N101 107.2(2) ? . . .
S101 C110 C111 121.6(3) ? . . .
S101 C110 C115 118.8(3) ? . . .
O101 C102 C101 111.3(3) ? . . .
O101 C102 O102 125.3(4) ? . . .
O102 C102 C101 123.4(4) ? . . .
N101 C101 C102 106.2(3) ? . . .
N101 C101 C103 114.0(3) ? . . .
C103 C101 C102 111.3(3) ? . . .
C101 C103 C104 111.4(3) ? . . .
C103 C104 C109 120.8(4) ? . . .
C103 C104 C105 120.6(4) ? . . .
C109 C104 C105 118.4(4) ? . . .
C104 C105 C106 120.4(4) ? . . .
C104 C109 C108 120.2(5) ? . . .
C105 C106 C107 119.5(5) ? . . .
C106 C107 C108 120.5(5) ? . . .
C107 C108 C109 120.9(5) ? . . .
C115 C110 C111 119.5(4) ? . . .
C110 C111 C112 120.2(5) ? . . .
C110 C115 C114 119.2(4) ? . . .
C111 C112 C113 120.8(5) ? . . .
C112 C113 C114 117.5(5) ? . . .
C112 C113 C116 120.6(5) ? . . .
C113 C114 C115 122.8(5) ? . . .
C116 C113 C114 121.9(5) ? . . .
S101 N101 H16 118(2) ? . . .
H15 O101 C102 105(3) ? . . .
H16 N101 C101 106(2) ? . . .
N101 C101 H17 108.4923 ? . . .
H17 C101 C102 108.5416 ? . . .
H17 C101 C103 108.1899 ? . . .
C101 C103 H10 107.7491 ? . . .
C101 C103 H11 109.8906 ? . . .
H10 C103 C104 109.8279 ? . . .
H11 C103 C104 108.5361 ? . . .
H11 C103 H10 109.4561 ? . . .
C104 C105 H4 119.0894 ? . . .
C104 C109 H5 119.6377 ? . . .
H4 C105 C106 120.4760 ? . . .
C105 C106 H3 120.2661 ? . . .
H3 C106 C107 120.2140 ? . . .
C106 C107 H2 118.9248 ? . . .
C107 C108 H1 119.1541 ? . . .
H2 C107 C108 120.5401 ? . . .
C108 C109 H5 120.1692 ? . . .
H1 C108 C109 119.9105 ? . . .
C110 C111 H9 119.6695 ? . . .
C110 C115 H6 119.8991 ? . . .
H9 C111 C112 120.1435 ? . . .
C111 C112 H8 119.9824 ? . . .
H8 C112 C113 119.1893 ? . . .
C113 C114 H7 117.6548 ? . . .
C113 C116 H12 109.6963 ? . . .
C113 C116 H13 108.6808 ? . . .
C113 C116 H14 110.0319 ? . . .
C114 C115 H6 120.8475 ? . . .
H7 C114 C115 119.5407 ? . . .
H13 C116 H12 109.4727 ? . . .
H14 C116 H12 109.4742 ? . . .
H14 C116 H13 109.4684 ? . . .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O103 S101 N101 C101 46.9(3) ? . . . .
O103 S101 C110 C111 -26.5(4) ? . . . .
S101 N101 C101 C102 -124.9(3) ? . . . .
N101 C101 C102 O101 104.1(4) ? . . . .
N101 C101 C102 O102 -76.1(5) ? . . . .
N101 C101 C103 C104 179.0(3) ? . . . .
C101 C103 C104 C105 69.5(5) ? . . . .
C103 C104 C105 C106 -175.7(4) ? . . . .
C103 C104 C109 C108 177.3(4) ? . . . .
C104 C105 C106 C107 -1.8(8) ? . . . .
C105 C106 C107 C108 0.8(8) ? . . . .
C106 C107 C108 C109 0.7(9) ? . . . .
C107 C108 C109 C104 -1.4(8) ? . . . .
S101 C110 C111 C112 -174.9(4) ? . . . .
S101 C110 C115 C114 174.8(4) ? . . . .
C110 C111 C112 C113 1.3(8) ? . . . .
C111 C112 C113 C114 -2.3(8) ? . . . .
C112 C113 C114 C115 2.1(8) ? . . . .
C113 C114 C115 C110 -0.8(8) ? . . . .
H15 O101 C102 O102 17.3(7) ? . . . .
H15 O101 C102 C101 -162.9(5) ? . . . .
C112 C113 C116 H12 -0.2 ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S101 C101 2.688(4) ? . .
S101 C111 2.728(5) ? . .
S101 C115 2.709(4) ? . .
O101 O102 2.221(4) ? . .
O101 O102 3.082(4) ? . 65501
O101 O102 2.677(4) ? . 56602
O101 N101 3.202(5) ? . .
O101 C101 2.355(5) ? . .
O101 C103 3.514(5) ? . .
O102 O101 3.082(4) ? . 45501
O102 O101 2.677(4) ? . 46602
O102 O102 3.410(4) ? . 46602
O102 O102 3.410(4) ? . 56602
O102 N101 3.023(4) ? . .
O102 C101 2.409(4) ? . .
O102 C102 3.419(5) ? . 46602
O102 C103 2.943(5) ? . .
O102 C104 3.361(5) ? . .
O102 C109 3.387(6) ? . .
O102 C116 3.357(6) ? . 65603
O103 O104 2.477(4) ? . .
O103 N101 2.442(5) ? . .
O103 N101 3.061(5) ? . 65501
O103 C101 2.960(5) ? . .
O103 C103 3.595(5) ? . 65501
O103 C110 2.581(5) ? . .
O103 C111 2.967(6) ? . .
O104 N101 2.438(4) ? . .
O104 C110 2.596(5) ? . .
O104 C115 2.948(5) ? . .
N101 O103 3.061(5) ? . 45501
N101 C102 2.416(5) ? . .
N101 C103 2.516(5) ? . .
N101 C110 2.717(5) ? . .
N101 C111 3.501(6) ? . .
N101 C115 3.481(5) ? . .
C101 C104 2.502(6) ? . .
C101 C105 3.152(6) ? . .
C101 C109 3.481(6) ? . .
C101 C110 3.339(5) ? . .
C101 C111 3.584(6) ? . .
C102 O102 3.419(5) ? . 56602
C102 C103 2.524(6) ? . .
C102 C104 2.976(6) ? . .
C102 C109 3.434(6) ? . .
C103 O103 3.595(5) ? . 45501
C103 C105 2.521(6) ? . .
C103 C109 2.521(6) ? . .
C104 C106 2.419(7) ? . .
C104 C107 2.777(7) ? . .
C104 C108 2.403(7) ? . .
C105 C107 2.392(7) ? . .
C105 C108 2.745(8) ? . .
C105 C109 2.384(7) ? . .
C106 C108 2.362(8) ? . .
C106 C109 2.758(7) ? . .
C107 C109 2.381(7) ? . .
C108 C116 3.569(9) ? . 66404
C110 C112 2.389(6) ? . .
C110 C113 2.788(6) ? . .
C110 C114 2.379(6) ? . .
C111 C113 2.415(7) ? . .
C111 C114 2.724(7) ? . .
C111 C115 2.370(7) ? . .
C112 C114 2.344(8) ? . .
C112 C115 2.743(7) ? . .
C112 C116 2.517(9) ? . .
C113 C115 2.400(7) ? . .
C114 C116 2.512(7) ? . .
C116 O102 3.357(6) ? . 64603
C116 C108 3.569(9) ? . 66504
S101 H6 2.7966 ? . .
S101 H9 2.8334 ? . .
S101 H16 2.09(4) ? . .
S101 H17 2.6497 ? . .
O101 H5 2.9013 ? . 65501
O101 H10 2.7152 ? . 65501
O101 H14 3.4504 ? . 66404
O101 H15 3.46(5) ? . 46602
O101 H15 3.52(5) ? . 56602
O101 H17 2.3492 ? . .
O102 H5 3.0829 ? . .
O102 H10 2.7192 ? . .
O102 H12 2.9630 ? . 65603
O102 H13 3.0250 ? . 65603
O102 H14 3.5799 ? . 65603
O102 H15 3.02(5) ? . 45501
O102 H15 2.23(5) ? . .
O102 H15 1.92(5) ? . 46602
O102 H16 3.08(4) ? . .
O102 H17 3.1277 ? . .
O103 H6 3.2061 ? . 65501
O103 H9 2.6222 ? . .
O103 H10 3.0566 ? . 65501
O103 H11 3.4718 ? . 65501
O103 H16 3.13(4) ? . .
O103 H16 2.32(4) ? . 65501
O103 H17 2.5425 ? . .
O104 H6 2.5872 ? . .
O104 H11 3.2178 ? . 65603
O104 H16 2.61(4) ? . .
N101 H6 3.4949 ? . .
N101 H9 3.5366 ? . .
N101 H10 2.6803 ? . .
N101 H11 2.7240 ? . .
N101 H12 3.4918 ? . 65603
N101 H13 3.2361 ? . 65603
N101 H17 1.9982 ? . .
C101 H4 3.0779 ? . .
C101 H9 3.3747 ? . .
C101 H10 2.0215 ? . .
C101 H10 3.3826 ? . 65501
C101 H11 2.0467 ? . .
C101 H15 3.01(5) ? . .
C101 H16 1.85(4) ? . .
C102 H5 3.4405 ? . .
C102 H10 2.6902 ? . .
C102 H10 3.5624 ? . 65501
C102 H11 3.3431 ? . .
C102 H13 3.3522 ? . 65603
C102 H15 1.70(5) ? . .
C102 H15 2.95(5) ? . 46602
C102 H16 2.73(4) ? . .
C102 H17 2.0498 ? . .
C103 H4 2.6637 ? . .
C103 H5 2.6732 ? . .
C103 H9 3.5585 ? . 45501
C103 H16 2.45(3) ? . .
C103 H17 3.3836 ? . 45501
C103 H17 2.0267 ? . .
C104 H1 3.2588 ? . .
C104 H3 3.2761 ? . .
C104 H4 2.0282 ? . .
C104 H5 2.0316 ? . .
C104 H6 3.5080 ? . 64603
C104 H10 2.0399 ? . .
C104 H11 2.0249 ? . .
C104 H17 2.6697 ? . .
C105 H2 3.2464 ? . .
C105 H3 2.0489 ? . .
C105 H5 3.2447 ? . .
C105 H5 3.4817 ? . 65501
C105 H6 2.9911 ? . 64603
C105 H10 3.2858 ? . .
C105 H11 2.6941 ? . .
C105 H17 2.8704 ? . .
C106 H1 3.2144 ? . .
C106 H2 2.0096 ? . .
C106 H2 3.5824 ? . 55602
C106 H4 2.0509 ? . .
C106 H5 3.4203 ? . 65501
C106 H6 2.9484 ? . 64603
C106 H7 3.3179 ? . 64603
C106 H14 3.5657 ? . 66404
C107 H1 1.9943 ? . .
C107 H1 3.3792 ? . 55602
C107 H2 3.1127 ? . 45602
C107 H2 3.5155 ? . 55602
C107 H3 2.0223 ? . .
C107 H4 3.2516 ? . .
C107 H5 3.2338 ? . .
C107 H6 3.3898 ? . 64603
C107 H7 3.2431 ? . 64603
C107 H7 3.5507 ? . 66404
C107 H14 3.0568 ? . 66404
C108 H2 2.0078 ? . .
C108 H2 3.0251 ? . 45602
C108 H3 3.4380 ? . 45501
C108 H3 3.2185 ? . .
C108 H5 2.0360 ? . .
C108 H7 3.4602 ? . 56404
C108 H14 2.8632 ? . 66404
C109 H1 2.0335 ? . .
C109 H2 3.2409 ? . .
C109 H3 3.4131 ? . 45501
C109 H4 3.2410 ? . .
C109 H10 2.5705 ? . .
C109 H11 3.1660 ? . .
C109 H14 3.2174 ? . 66404
C110 H6 2.0315 ? . .
C110 H7 3.2373 ? . .
C110 H8 3.2434 ? . .
C110 H9 2.0088 ? . .
C110 H11 3.2255 ? . .
C110 H16 2.93(4) ? . .
C110 H17 3.1331 ? . .
C111 H6 3.2276 ? . .
C111 H7 3.4201 ? . 65501
C111 H8 2.0426 ? . .
C111 H11 3.2369 ? . .
C111 H17 3.0782 ? . .
C112 H7 3.1970 ? . .
C112 H7 3.4790 ? . 65501
C112 H9 2.0441 ? . .
C112 H12 2.5549 ? . .
C112 H13 3.1066 ? . .
C112 H13 3.5061 ? . 65501
C112 H14 3.1225 ? . .
C113 H1 3.3825 ? . 66504
C113 H6 3.2533 ? . .
C113 H7 1.9874 ? . .
C113 H8 2.0236 ? . .
C113 H9 3.2698 ? . .
C113 H12 2.0399 ? . .
C113 H13 2.0281 ? . .
C113 H14 2.0438 ? . .
C114 H1 3.4371 ? . 56504
C114 H2 3.3056 ? . 66504
C114 H6 2.0324 ? . .
C114 H8 3.2028 ? . .
C114 H9 3.4251 ? . 45501
C114 H12 3.2724 ? . .
C114 H13 2.7525 ? . .
C114 H14 2.7552 ? . .
C115 H7 2.0197 ? . .
C115 H9 3.4816 ? . 45501
C115 H9 3.2295 ? . .
C115 H16 3.41(4) ? . .
C116 H1 3.5936 ? . 66504
C116 H5 3.5324 ? . 56504
C116 H7 2.6376 ? . .
C116 H8 2.6592 ? . .
C116 H16 3.57(4) ? . 64603
H1 C107 3.3792 ? . 45602
H1 C113 3.3825 ? . 66404
H1 C114 3.4371 ? . 56404
H1 C116 3.5936 ? . 66404
H2 C106 3.5823 ? . 45602
H2 C107 3.5155 ? . 45602
H2 C107 3.1127 ? . 55602
H2 C108 3.0251 ? . 55602
H2 C114 3.3056 ? . 66404
H3 C108 3.4380 ? . 65501
H3 C109 3.4131 ? . 65501
H5 O101 2.9013 ? . 45501
H5 C105 3.4817 ? . 45501
H5 C106 3.4203 ? . 45501
H5 C116 3.5324 ? . 56404
H6 O103 3.2061 ? . 45501
H6 C104 3.5080 ? . 65603
H6 C105 2.9911 ? . 65603
H6 C106 2.9484 ? . 65603
H6 C107 3.3898 ? . 65603
H7 C106 3.3179 ? . 65603
H7 C107 3.2431 ? . 65603
H7 C107 3.5507 ? . 66504
H7 C108 3.4602 ? . 56504
H7 C111 3.4201 ? . 45501
H7 C112 3.4790 ? . 45501
H9 C103 3.5585 ? . 65501
H9 C114 3.4251 ? . 65501
H9 C115 3.4816 ? . 65501
H10 O101 2.7152 ? . 45501
H10 O103 3.0566 ? . 45501
H10 C101 3.3826 ? . 45501
H10 C102 3.5624 ? . 45501
H11 O103 3.4718 ? . 45501
H11 O104 3.2178 ? . 64603
H12 O102 2.9630 ? . 64603
H12 N101 3.4918 ? . 64603
H13 O102 3.0250 ? . 64603
H13 N101 3.2361 ? . 64603
H13 C102 3.3522 ? . 64603
H13 C112 3.5061 ? . 45501
H14 O101 3.4504 ? . 66504
H14 O102 3.5799 ? . 64603
H14 C106 3.5657 ? . 66504
H14 C107 3.0568 ? . 66504
H14 C108 2.8632 ? . 66504
H14 C109 3.2174 ? . 66504
H15 O101 3.52(5) ? . 46602
H15 O101 3.46(5) ? . 56602
H15 O102 3.02(5) ? . 65501
H15 O102 1.92(5) ? . 56602
H15 C102 2.95(5) ? . 56602
H16 O103 2.32(4) ? . 45501
H16 C116 3.57(4) ? . 65603
H17 C103 3.3836 ? . 65501

#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================



