# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3220
_database_code_depnum_ccdc_archive 'CCDC 1416592'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2015-06-05
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H24 N2 O6 S2, H2 O, C H4 O'
_chemical_formula_sum            'C20 H30 N2 O8 S2'
_chemical_formula_weight         490.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.16165(19)
_cell_length_b                   9.5804(2)
_cell_length_c                   25.5833(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2245.52(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    103.3
_cell_measurement_theta_max      71.0370
_cell_measurement_theta_min      3.4523
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7719
_diffrn_reflns_theta_full        71.18
_diffrn_reflns_theta_max         71.18
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_temperature      103.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00    2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   26.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -140.0000  -14.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00   56.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -129.0000  158.0000 65

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega   44.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  176.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega  119.00  161.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   57.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  103.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega  102.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega  110.00  149.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 14 omega   61.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0306703000
_diffrn_orient_matrix_UB_12      -0.0309389000
_diffrn_orient_matrix_UB_13      0.0580696000
_diffrn_orient_matrix_UB_21      0.0899077000
_diffrn_orient_matrix_UB_22      -0.1293086000
_diffrn_orient_matrix_UB_23      -0.0157291000
_diffrn_orient_matrix_UB_31      0.1387104000
_diffrn_orient_matrix_UB_32      0.0904696000
_diffrn_orient_matrix_UB_33      -0.0026649000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4060
_reflns_number_total             4256
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0522P)²+1.5064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S -0.17608(6) -0.09597(6) -0.00436(2) 0.01732(14) Uani 1 1 d . . .
S2 S -0.44494(8) -0.19739(6) 0.10524(2) 0.01957(15) Uani 1 1 d . . .
O3 O -0.6567(2) -0.0550(2) 0.01619(7) 0.0203(4) Uani 1 1 d . . .
O1 O -0.0938(2) 0.0919(2) -0.11876(8) 0.0287(5) Uani 1 1 d . . .
O2 O -0.6494(2) -0.1124(2) -0.09193(8) 0.0280(5) Uani 1 1 d . . .
H2 H -0.6804 -0.1225 -0.0621 0.042 Uiso 1 1 calc R . .
O4 O -0.1468(2) 0.1674(2) 0.07871(8) 0.0308(5) Uani 1 1 d . . .
N1 N -0.4321(2) 0.0279(2) -0.00423(8) 0.0165(4) Uani 1 1 d . . .
C10 C -0.5342(3) -0.0178(3) 0.02963(10) 0.0165(5) Uani 1 1 d . . .
N2 N -0.3684(3) 0.0751(2) 0.09798(9) 0.0215(5) Uani 1 1 d . . .
O6 O -0.6980(2) 0.0233(3) 0.23530(8) 0.0325(5) Uani 1 1 d . . .
H6 H -0.7068 0.0092 0.2667 0.049 Uiso 1 1 calc R . .
C3 C -0.4436(3) -0.0779(3) -0.14658(10) 0.0258(6) Uani 1 1 d . . .
H3A H -0.4858 0.0034 -0.1634 0.031 Uiso 1 1 calc R . .
H3B H -0.4743 -0.1601 -0.1658 0.031 Uiso 1 1 calc R . .
C2 C -0.4966(3) -0.0871(3) -0.09027(10) 0.0194(5) Uani 1 1 d . . .
H2A H -0.4479 -0.1653 -0.0728 0.023 Uiso 1 1 calc R . .
C1 C -0.4628(3) 0.0488(3) -0.06078(10) 0.0184(5) Uani 1 1 d . . .
H1 H -0.5476 0.1104 -0.0639 0.022 Uiso 1 1 calc R . .
C19 C 0.0119(3) -0.0391(3) -0.00048(13) 0.0281(6) Uani 1 1 d . . .
H19A H 0.0330 0.0219 -0.0293 0.042 Uiso 1 1 calc R . .
H19B H 0.0752 -0.1188 -0.0019 0.042 Uiso 1 1 calc R . .
H19C H 0.0272 0.0099 0.0318 0.042 Uiso 1 1 calc R . .
C7 C -0.2503(3) 0.1819(3) -0.03007(11) 0.0221(6) Uani 1 1 d . . .
H7A H -0.1462 0.1936 -0.0355 0.027 Uiso 1 1 calc R . .
H7B H -0.2916 0.2698 -0.0183 0.027 Uiso 1 1 calc R . .
C14 C -0.3583(3) 0.0887(3) 0.15498(11) 0.0261(6) Uani 1 1 d . . .
H14 H -0.3064 0.1740 0.1650 0.031 Uiso 1 1 calc R . .
C11 C -0.4914(3) -0.0167(3) 0.08698(10) 0.0170(5) Uani 1 1 d . . .
O5 O -0.2324(3) -0.0147(3) 0.22669(10) 0.0454(7) Uani 1 1 d . . .
H5 H -0.1966 -0.0856 0.2393 0.068 Uiso 1 1 calc R . .
C9 C -0.2582(3) 0.1072(3) 0.06523(11) 0.0210(5) Uani 1 1 d . . .
C13 C -0.5203(3) 0.0946(3) 0.17151(10) 0.0254(6) Uani 1 1 d . . .
H13 H -0.5465 0.1919 0.1787 0.030 Uiso 1 1 calc R . .
C12 C -0.6082(3) 0.0435(3) 0.12359(10) 0.0207(5) Uani 1 1 d . . .
H12A H -0.6783 -0.0275 0.1336 0.025 Uiso 1 1 calc R . .
H12B H -0.6596 0.1203 0.1071 0.025 Uiso 1 1 calc R . .
C5 C -0.2202(3) 0.0516(3) -0.11539(11) 0.0222(6) Uani 1 1 d . . .
C6 C -0.3255(3) 0.1307(3) -0.07983(11) 0.0219(6) Uani 1 1 d . . .
H6A H -0.3597 0.2129 -0.0990 0.026 Uiso 1 1 calc R . .
C8 C -0.2815(3) 0.0652(3) 0.00875(11) 0.0177(5) Uani 1 1 d . . .
C16 C -0.3845(4) -0.1666(3) 0.17292(11) 0.0279(6) Uani 1 1 d . . .
H16 H -0.3298 -0.2493 0.1840 0.033 Uiso 1 1 calc R . .
C18 C -0.5474(4) 0.0082(3) 0.22071(11) 0.0265(6) Uani 1 1 d . . .
H18 H -0.4863 0.0449 0.2490 0.032 Uiso 1 1 calc R . .
C15 C -0.2789(4) -0.0424(4) 0.17485(12) 0.0306(7) Uani 1 1 d . . .
H15 H -0.1940 -0.0616 0.1527 0.037 Uiso 1 1 calc R . .
C4 C -0.2773(3) -0.0671(4) -0.14721(11) 0.0273(7) Uani 1 1 d . . .
H4A H -0.2364 -0.1536 -0.1339 0.033 Uiso 1 1 calc R . .
H4B H -0.2447 -0.0561 -0.1830 0.033 Uiso 1 1 calc R . .
C17 C -0.5097(4) -0.1461(3) 0.21218(11) 0.0301(7) Uani 1 1 d . . .
H17A H -0.5957 -0.1947 0.1995 0.036 Uiso 1 1 calc R . .
H17B H -0.4823 -0.1874 0.2454 0.036 Uiso 1 1 calc R . .
O7 O -0.6827(2) -0.0390(2) 0.33760(7) 0.0283(5) Uani 1 1 d . . .
H7C H -0.7383 -0.0101 0.3618 0.042 Uiso 1 1 d R . .
H7D H -0.5957 -0.0376 0.3486 0.042 Uiso 1 1 d R . .
O8 O -0.8483(4) 0.2637(4) 0.21391(13) 0.0480(8) Uani 0.815(5) 1 d P A 1
H8 H -0.7920 0.2006 0.2219 0.072 Uiso 0.815(5) 1 calc PR A 1
C20 C -0.9873(5) 0.2122(6) 0.21070(19) 0.0480(8) Uani 0.815(5) 1 d P A 1
H20A H -1.0117 0.1958 0.1747 0.072 Uiso 0.815(5) 1 calc PR A 1
H20B H -1.0543 0.2785 0.2254 0.072 Uiso 0.815(5) 1 calc PR A 1
H20C H -0.9933 0.1261 0.2298 0.072 Uiso 0.815(5) 1 calc PR A 1
O9 O -0.9707(14) -0.1376(16) 0.2285(6) 0.046(3) Uani 0.185(5) 1 d P A 2
H9 H -0.9261 -0.0647 0.2232 0.069 Uiso 0.185(5) 1 calc PR A 2
C21 C -0.879(2) -0.233(2) 0.2517(9) 0.046(3) Uani 0.185(5) 1 d P A 2
H21A H -0.8997 -0.3249 0.2384 0.069 Uiso 0.185(5) 1 calc PR A 2
H21B H -0.8933 -0.2322 0.2888 0.069 Uiso 0.185(5) 1 calc PR A 2
H21C H -0.7793 -0.2097 0.2439 0.069 Uiso 0.185(5) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C19 1.809(3) . ?
S1 C8 1.852(3) . ?
S2 C11 1.843(3) . ?
S2 C16 1.842(3) . ?
O3 C10 1.227(3) . ?
O1 C5 1.224(4) . ?
O2 H2 0.8200 . ?
O2 C2 1.421(3) . ?
O4 C9 1.222(4) . ?
N1 C10 1.348(3) . ?
N1 C1 1.487(3) . ?
N1 C8 1.463(3) . ?
C10 C11 1.518(3) . ?
N2 C14 1.467(3) . ?
N2 C11 1.457(3) . ?
N2 C9 1.347(4) . ?
O6 H6 0.8200 . ?
O6 C18 1.436(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.523(3) . ?
C3 C4 1.528(4) . ?
C2 H2A 0.9800 . ?
C2 C1 1.536(4) . ?
C1 H1 0.9800 . ?
C1 C6 1.561(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.528(4) . ?
C7 C8 1.523(4) . ?
C14 H14 0.9800 . ?
C14 C13 1.544(4) . ?
C14 C15 1.538(4) . ?
C11 C12 1.535(4) . ?
O5 H5 0.8200 . ?
O5 C15 1.418(4) . ?
C9 C8 1.515(4) . ?
C13 H13 0.9800 . ?
C13 C12 1.546(4) . ?
C13 C18 1.526(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 C6 1.527(4) . ?
C5 C4 1.493(4) . ?
C6 H6A 0.9800 . ?
C16 H16 0.9800 . ?
C16 C15 1.534(5) . ?
C16 C17 1.537(4) . ?
C18 H18 0.9800 . ?
C18 C17 1.534(4) . ?
C15 H15 0.9800 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
O7 H7C 0.8479 . ?
O7 H7D 0.8450 . ?
O8 H8 0.8200 . ?
O8 C20 1.369(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O9 H9 0.8200 . ?
O9 C21 1.38(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C8 103.61(13) . . ?
C16 S2 C11 99.04(13) . . ?
C2 O2 H2 109.5 . . ?
C10 N1 C1 122.5(2) . . ?
C10 N1 C8 126.0(2) . . ?
C8 N1 C1 111.5(2) . . ?
O3 C10 N1 123.3(2) . . ?
O3 C10 C11 120.6(2) . . ?
N1 C10 C11 116.1(2) . . ?
C11 N2 C14 107.1(2) . . ?
C9 N2 C14 123.4(2) . . ?
C9 N2 C11 126.7(2) . . ?
C18 O6 H6 109.5 . . ?
H3A C3 H3B 108.2 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.4(2) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O2 C2 C3 107.2(2) . . ?
O2 C2 H2A 109.4 . . ?
O2 C2 C1 111.0(2) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 C1 110.5(2) . . ?
C1 C2 H2A 109.4 . . ?
N1 C1 C2 113.7(2) . . ?
N1 C1 H1 108.1 . . ?
N1 C1 C6 102.7(2) . . ?
C2 C1 H1 108.1 . . ?
C2 C1 C6 115.8(2) . . ?
C6 C1 H1 108.1 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H7A C7 H7B 109.1 . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C8 C7 C6 102.9(2) . . ?
N2 C14 H14 111.4 . . ?
N2 C14 C13 102.4(2) . . ?
N2 C14 C15 106.6(2) . . ?
C13 C14 H14 111.4 . . ?
C15 C14 H14 111.4 . . ?
C15 C14 C13 113.2(3) . . ?
C10 C11 S2 107.35(17) . . ?
C10 C11 C12 114.4(2) . . ?
N2 C11 S2 109.81(18) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C11 C12 101.2(2) . . ?
C12 C11 S2 111.07(18) . . ?
C15 O5 H5 109.5 . . ?
O4 C9 N2 123.9(3) . . ?
O4 C9 C8 120.8(3) . . ?
N2 C9 C8 115.3(2) . . ?
C14 C13 H13 108.7 . . ?
C14 C13 C12 105.8(2) . . ?
C12 C13 H13 108.7 . . ?
C18 C13 C14 111.3(2) . . ?
C18 C13 H13 108.7 . . ?
C18 C13 C12 113.4(3) . . ?
C11 C12 C13 103.9(2) . . ?
C11 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
O1 C5 C6 118.9(3) . . ?
O1 C5 C4 122.2(3) . . ?
C4 C5 C6 118.8(2) . . ?
C1 C6 H6A 107.6 . . ?
C7 C6 C1 105.3(2) . . ?
C7 C6 H6A 107.6 . . ?
C5 C6 C1 116.5(2) . . ?
C5 C6 C7 111.8(2) . . ?
C5 C6 H6A 107.6 . . ?
N1 C8 S1 104.30(17) . . ?
N1 C8 C7 102.0(2) . . ?
N1 C8 C9 114.5(2) . . ?
C7 C8 S1 113.35(19) . . ?
C9 C8 S1 108.68(18) . . ?
C9 C8 C7 113.6(2) . . ?
S2 C16 H16 107.2 . . ?
C15 C16 S2 110.1(2) . . ?
C15 C16 H16 107.2 . . ?
C15 C16 C17 110.5(2) . . ?
C17 C16 S2 114.2(2) . . ?
C17 C16 H16 107.2 . . ?
O6 C18 C13 108.4(2) . . ?
O6 C18 H18 108.8 . . ?
O6 C18 C17 110.5(3) . . ?
C13 C18 H18 108.8 . . ?
C13 C18 C17 111.6(2) . . ?
C17 C18 H18 108.8 . . ?
C14 C15 H15 109.7 . . ?
O5 C15 C14 107.4(3) . . ?
O5 C15 C16 111.4(3) . . ?
O5 C15 H15 109.7 . . ?
C16 C15 C14 108.9(2) . . ?
C16 C15 H15 109.7 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 C3 113.3(3) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 C16 112.6(3) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
H7C O7 H7D 108.6 . . ?
C21 O9 H9 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C11 C12 C13 83.0(2) . . . . ?
S2 C16 C15 C14 60.8(3) . . . . ?
S2 C16 C15 O5 179.0(2) . . . . ?
S2 C16 C17 C18 -94.3(3) . . . . ?
O3 C10 C11 S2 80.0(3) . . . . ?
O3 C10 C11 N2 -158.8(2) . . . . ?
O3 C10 C11 C12 -43.7(3) . . . . ?
O1 C5 C6 C1 -158.2(2) . . . . ?
O1 C5 C6 C7 -37.1(3) . . . . ?
O1 C5 C4 C3 -166.4(3) . . . . ?
O2 C2 C1 N1 93.2(3) . . . . ?
O2 C2 C1 C6 -148.2(2) . . . . ?
O4 C9 C8 S1 79.0(3) . . . . ?
O4 C9 C8 N1 -164.9(2) . . . . ?
O4 C9 C8 C7 -48.2(4) . . . . ?
N1 C10 C11 S2 -101.9(2) . . . . ?
N1 C10 C11 N2 19.3(3) . . . . ?
N1 C10 C11 C12 134.4(2) . . . . ?
N1 C1 C6 C7 -14.7(3) . . . . ?
N1 C1 C6 C5 109.8(3) . . . . ?
C10 N1 C1 C2 -65.8(3) . . . . ?
C10 N1 C1 C6 168.3(2) . . . . ?
C10 N1 C8 S1 94.6(3) . . . . ?
C10 N1 C8 C7 -147.2(2) . . . . ?
C10 N1 C8 C9 -24.1(3) . . . . ?
C10 C11 C12 C13 -155.3(2) . . . . ?
N2 C14 C13 C12 15.1(3) . . . . ?
N2 C14 C13 C18 138.7(2) . . . . ?
N2 C14 C15 O5 164.1(3) . . . . ?
N2 C14 C15 C16 -75.1(3) . . . . ?
N2 C11 C12 C13 -33.5(3) . . . . ?
N2 C9 C8 S1 -101.9(2) . . . . ?
N2 C9 C8 N1 14.2(3) . . . . ?
N2 C9 C8 C7 130.9(3) . . . . ?
O6 C18 C17 C16 152.2(2) . . . . ?
C3 C2 C1 N1 -148.0(2) . . . . ?
C3 C2 C1 C6 -29.4(3) . . . . ?
C2 C3 C4 C5 -55.5(3) . . . . ?
C2 C1 C6 C7 -139.2(2) . . . . ?
C2 C1 C6 C5 -14.7(3) . . . . ?
C1 N1 C10 O3 5.2(4) . . . . ?
C1 N1 C10 C11 -172.8(2) . . . . ?
C1 N1 C8 S1 -86.4(2) . . . . ?
C1 N1 C8 C7 31.8(3) . . . . ?
C1 N1 C8 C9 154.9(2) . . . . ?
C19 S1 C8 N1 169.28(18) . . . . ?
C19 S1 C8 C7 59.2(2) . . . . ?
C19 S1 C8 C9 -68.2(2) . . . . ?
C14 N2 C11 S2 -71.7(2) . . . . ?
C14 N2 C11 C10 168.5(2) . . . . ?
C14 N2 C11 C12 45.8(3) . . . . ?
C14 N2 C9 O4 -9.9(4) . . . . ?
C14 N2 C9 C8 171.0(2) . . . . ?
C14 C13 C12 C11 11.3(3) . . . . ?
C14 C13 C18 O6 177.4(2) . . . . ?
C14 C13 C18 C17 -60.7(3) . . . . ?
C11 S2 C16 C15 -47.3(2) . . . . ?
C11 S2 C16 C17 77.8(2) . . . . ?
C11 N2 C14 C13 -38.3(3) . . . . ?
C11 N2 C14 C15 80.8(3) . . . . ?
C11 N2 C9 O4 -168.5(3) . . . . ?
C11 N2 C9 C8 12.4(4) . . . . ?
C9 N2 C14 C13 159.5(3) . . . . ?
C9 N2 C14 C15 -81.4(3) . . . . ?
C9 N2 C11 S2 89.7(3) . . . . ?
C9 N2 C11 C10 -30.1(4) . . . . ?
C9 N2 C11 C12 -152.8(3) . . . . ?
C13 C14 C15 O5 -84.0(3) . . . . ?
C13 C14 C15 C16 36.7(3) . . . . ?
C13 C18 C17 C16 31.4(4) . . . . ?
C12 C13 C18 O6 -63.5(3) . . . . ?
C12 C13 C18 C17 58.4(3) . . . . ?
C6 C7 C8 S1 72.3(2) . . . . ?
C6 C7 C8 N1 -39.2(3) . . . . ?
C6 C7 C8 C9 -163.0(2) . . . . ?
C6 C5 C4 C3 9.9(4) . . . . ?
C8 N1 C10 O3 -175.8(2) . . . . ?
C8 N1 C10 C11 6.1(4) . . . . ?
C8 N1 C1 C2 115.1(2) . . . . ?
C8 N1 C1 C6 -10.8(3) . . . . ?
C8 C7 C6 C1 33.6(3) . . . . ?
C8 C7 C6 C5 -93.8(3) . . . . ?
C16 S2 C11 C10 175.78(19) . . . . ?
C16 S2 C11 N2 52.6(2) . . . . ?
C16 S2 C11 C12 -58.5(2) . . . . ?
C18 C13 C12 C11 -110.9(3) . . . . ?
C15 C14 C13 C12 -99.3(3) . . . . ?
C15 C14 C13 C18 24.3(3) . . . . ?
C15 C16 C17 C18 30.6(3) . . . . ?
C4 C3 C2 O2 -173.7(3) . . . . ?
C4 C3 C2 C1 65.3(3) . . . . ?
C4 C5 C6 C1 25.3(4) . . . . ?
C4 C5 C6 C7 146.4(3) . . . . ?
C17 C16 C15 C14 -66.4(3) . . . . ?
C17 C16 C15 O5 51.9(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3148
_database_code_depnum_ccdc_archive 'CCDC 1416590'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2015-05-13
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C20 H22 N2 O5 S2, 0.210687(C1 H4 O1), 0.19912(O)'
_chemical_formula_sum            'C20.21 H22.84 N2 O5.40 S2'
_chemical_formula_weight         444.37
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   14.08776(18)
_cell_length_b                   15.89161(19)
_cell_length_c                   27.9520(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6257.82(14)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    19150
_cell_measurement_temperature    99.9
_cell_measurement_theta_max      70.9627
_cell_measurement_theta_min      3.1349
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42403
_diffrn_reflns_theta_full        71.07
_diffrn_reflns_theta_max         71.07
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      99.9
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000    0.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -51.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000    0.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   16.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -107.0000 -164.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -107.0000   66.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000    0.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -107.0000   15.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  121.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   48.00   97.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega  125.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega  131.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  119.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 17 omega   45.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega  140.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 19 omega   84.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  -73.00  -47.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega  -20.00    6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega  -23.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -45.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 24 omega   52.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 25 omega   35.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017 -107.0000 -113.0000 41

#__ type_ start__ end____ width___ exp.time_
 26 omega  -31.00   10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 27 omega   26.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega    1.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -37.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 29 omega  -21.00   18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 30 omega   40.00   79.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 31 omega  106.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   65.00   91.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -108.0000  100.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   67.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 34 omega  136.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   65.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 36 omega  111.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 37 omega   94.00  122.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 38 omega  108.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega  151.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega  108.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   57.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -107.0000   15.0000 30

#__ type_ start__ end____ width___ exp.time_
 42 omega   91.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0553359000
_diffrn_orient_matrix_UB_12      -0.0732381000
_diffrn_orient_matrix_UB_13      0.0230830000
_diffrn_orient_matrix_UB_21      0.0486050000
_diffrn_orient_matrix_UB_22      0.0182271000
_diffrn_orient_matrix_UB_23      0.0482943000
_diffrn_orient_matrix_UB_31      -0.0808199000
_diffrn_orient_matrix_UB_32      0.0608493000
_diffrn_orient_matrix_UB_33      0.0132314000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11611
_reflns_number_total             11963
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(12)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         11963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+4.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.62854(5) 0.24067(4) 0.01810(2) 0.01900(14) Uani 1 1 d . . .
S2 S 0.83190(5) 0.28200(4) -0.05762(3) 0.02093(14) Uani 1 1 d . . .
N1 N 0.61578(16) 0.18303(14) -0.07161(8) 0.0150(4) Uani 1 1 d . . .
O4 O 0.72471(14) 0.04958(13) 0.01768(7) 0.0222(4) Uani 1 1 d . . .
O3 O 0.67796(14) 0.21941(14) -0.14351(7) 0.0219(4) Uani 1 1 d . . .
O1 O 0.33824(16) 0.04448(14) -0.03973(9) 0.0304(5) Uani 1 1 d . . .
N2 N 0.79179(16) 0.12044(14) -0.04382(8) 0.0148(4) Uani 1 1 d . . .
C14 C 0.8819(2) 0.07158(17) -0.04413(10) 0.0185(5) Uani 1 1 d . . .
H14 H 0.8666 0.0104 -0.0471 0.022 Uiso 1 1 calc R . .
O2 O 0.49428(15) 0.27241(17) -0.15659(7) 0.0306(5) Uani 1 1 d . . .
H2 H 0.5525 0.2627 -0.1598 0.046 Uiso 1 1 calc R . .
C7 C 0.53804(19) 0.09398(17) -0.01623(10) 0.0173(5) Uani 1 1 d . . .
H7A H 0.5465 0.0374 -0.0305 0.021 Uiso 1 1 calc R . .
H7B H 0.5208 0.0882 0.0179 0.021 Uiso 1 1 calc R . .
C11 C 0.78826(19) 0.18194(17) -0.08292(10) 0.0161(5) Uani 1 1 d . . .
C10 C 0.68921(19) 0.19589(16) -0.10184(10) 0.0161(5) Uani 1 1 d . . .
C9 C 0.7188(2) 0.10130(17) -0.01501(10) 0.0167(5) Uani 1 1 d . . .
O5 O 0.91407(16) 0.04670(16) 0.04127(8) 0.0317(5) Uani 1 1 d . . .
H5 H 0.8549 0.0408 0.0397 0.048 Uiso 1 1 calc R . .
C4 C 0.3193(2) 0.1618(2) -0.09179(11) 0.0265(6) Uani 1 1 d . . .
H4 H 0.2546 0.1499 -0.0986 0.032 Uiso 1 1 calc R . .
C8 C 0.62683(19) 0.14876(17) -0.02283(9) 0.0151(5) Uani 1 1 d . . .
C6 C 0.46538(19) 0.14547(18) -0.04346(9) 0.0172(5) Uani 1 1 d . . .
H6 H 0.4529 0.1974 -0.0242 0.021 Uiso 1 1 calc R . .
C1 C 0.51704(18) 0.17306(18) -0.08909(9) 0.0170(5) Uani 1 1 d . . .
H1 H 0.5149 0.1261 -0.1129 0.020 Uiso 1 1 calc R . .
C3 C 0.3614(2) 0.2260(2) -0.11421(10) 0.0259(6) Uani 1 1 d . . .
H3 H 0.3232 0.2596 -0.1346 0.031 Uiso 1 1 calc R . .
C18 C 1.0205(2) 0.08930(19) -0.09713(12) 0.0259(6) Uani 1 1 d . . .
H18 H 1.0492 0.1058 -0.1264 0.031 Uiso 1 1 calc R . .
C13 C 0.9284(2) 0.10095(18) -0.09004(10) 0.0208(6) Uani 1 1 d . . .
C19 C 0.6178(2) 0.1930(2) 0.07669(10) 0.0263(6) Uani 1 1 d . . .
H19A H 0.5576 0.1622 0.0787 0.039 Uiso 1 1 calc R . .
H19B H 0.6193 0.2369 0.1013 0.039 Uiso 1 1 calc R . .
H19C H 0.6706 0.1539 0.0818 0.039 Uiso 1 1 calc R . .
C12 C 0.8554(2) 0.14410(18) -0.12032(10) 0.0203(6) Uani 1 1 d . . .
H12A H 0.8218 0.1035 -0.1412 0.024 Uiso 1 1 calc R . .
H12B H 0.8845 0.1885 -0.1404 0.024 Uiso 1 1 calc R . .
C17 C 1.0775(2) 0.0505(2) -0.05904(14) 0.0307(7) Uani 1 1 d . . .
H17 H 1.1382 0.0277 -0.0662 0.037 Uiso 1 1 calc R . .
C15 C 0.9478(2) 0.08419(19) -0.00174(11) 0.0235(6) Uani 1 1 d . . .
H15A H 0.9555 0.1460 0.0038 0.028 Uiso 1 1 calc R . .
C16 C 1.0441(2) 0.04743(19) -0.01450(13) 0.0273(7) Uani 1 1 d . . .
H16A H 1.0812 0.0217 0.0098 0.033 Uiso 1 1 calc R . .
C5 C 0.3704(2) 0.10860(19) -0.05654(11) 0.0220(6) Uani 1 1 d . . .
C2 C 0.46523(19) 0.24948(19) -0.10972(10) 0.0208(6) Uani 1 1 d . . .
H2A H 0.4723 0.2986 -0.0877 0.025 Uiso 1 1 calc R . .
C20 C 0.8505(2) 0.3461(2) -0.11026(14) 0.0344(8) Uani 1 1 d . . .
H20A H 0.8963 0.3183 -0.1314 0.052 Uiso 1 1 calc R . .
H20B H 0.8752 0.4012 -0.1007 0.052 Uiso 1 1 calc R . .
H20C H 0.7901 0.3534 -0.1272 0.052 Uiso 1 1 calc R . .
S3 S 0.88494(6) -0.24532(5) -0.13277(3) 0.03051(18) Uani 1 1 d . . .
S4 S 0.68754(6) -0.28234(5) -0.20662(2) 0.02550(16) Uani 1 1 d . . .
S5 S 0.61157(6) 0.18189(5) -0.30532(3) 0.03086(17) Uani 1 1 d . . .
S6 S 0.77226(5) 0.27251(4) -0.39414(3) 0.02608(16) Uani 1 1 d . . .
O8 O 0.82579(15) -0.19680(15) -0.29180(7) 0.0253(5) Uani 1 1 d . . .
O14 O 0.74834(15) 0.01167(16) -0.33103(8) 0.0306(5) Uani 1 1 d . . .
O13 O 0.59819(15) 0.20053(15) -0.46673(8) 0.0289(5) Uani 1 1 d . . .
N4 N 0.71770(17) -0.12094(15) -0.18400(8) 0.0178(5) Uani 1 1 d . . .
N6 N 0.77161(16) 0.10513(15) -0.39041(9) 0.0194(5) Uani 1 1 d . . .
C30 C 0.8181(2) -0.18115(18) -0.24891(10) 0.0178(5) Uani 1 1 d . . .
O9 O 0.78994(15) -0.05315(14) -0.12267(8) 0.0260(5) Uani 1 1 d . . .
O15 O 0.93875(18) 0.0183(2) -0.33238(12) 0.0509(8) Uani 1 1 d . . .
H15 H 0.8815 0.0056 -0.3281 0.076 Uiso 1 1 calc R . .
O7 O 1.00500(18) -0.2529(3) -0.30650(11) 0.0614(10) Uani 1 1 d . . .
H7 H 0.9495 -0.2341 -0.3092 0.092 Uiso 1 1 calc R . .
N5 N 0.57772(16) 0.13573(15) -0.39548(8) 0.0177(5) Uani 1 1 d . . .
C27 C 0.9740(2) -0.0931(2) -0.16011(13) 0.0326(8) Uani 1 1 d . . .
H27A H 0.9655 -0.0348 -0.1718 0.039 Uiso 1 1 calc R . .
H27B H 0.9921 -0.0920 -0.1259 0.039 Uiso 1 1 calc R . .
N3 N 0.89297(17) -0.17182(17) -0.21932(9) 0.0218(5) Uani 1 1 d . . .
C32 C 0.6449(2) -0.1354(2) -0.25953(10) 0.0219(6) Uani 1 1 d . . .
H32A H 0.6725 -0.0899 -0.2793 0.026 Uiso 1 1 calc R . .
H32B H 0.6156 -0.1780 -0.2807 0.026 Uiso 1 1 calc R . .
O10 O 0.6054(2) -0.0428(3) -0.09491(10) 0.0605(10) Uani 1 1 d . . .
H10 H 0.6641 -0.0362 -0.0984 0.091 Uiso 1 1 calc R . .
C48 C 0.6164(2) 0.09789(18) -0.35172(10) 0.0200(6) Uani 1 1 d . . .
O6 O 1.1775(2) -0.0506(2) -0.17667(12) 0.0565(8) Uani 1 1 d . . .
C55 C 0.9459(2) 0.0776(2) -0.37047(13) 0.0291(7) Uani 1 1 d . . .
H55 H 0.9477 0.1359 -0.3570 0.035 Uiso 1 1 calc R . .
C21 C 0.9906(2) -0.1597(2) -0.23693(11) 0.0275(7) Uani 1 1 d . . .
H21 H 0.9932 -0.1096 -0.2586 0.033 Uiso 1 1 calc R . .
C41 C 0.48034(19) 0.10530(19) -0.40551(10) 0.0199(6) Uani 1 1 d . . .
H41 H 0.4834 0.0620 -0.4314 0.024 Uiso 1 1 calc R . .
C31 C 0.72034(19) -0.17538(17) -0.22658(9) 0.0154(5) Uani 1 1 d . . .
C29 C 0.7931(2) -0.10171(18) -0.15688(10) 0.0193(6) Uani 1 1 d . . .
C54 C 0.8648(2) 0.07058(19) -0.40591(11) 0.0230(6) Uani 1 1 d . . .
H54 H 0.8557 0.0096 -0.4135 0.028 Uiso 1 1 calc R . .
C28 C 0.8845(2) -0.14685(19) -0.16862(10) 0.0211(6) Uani 1 1 d . . .
C34 C 0.6264(2) -0.07469(19) -0.17988(10) 0.0216(6) Uani 1 1 d . . .
H34 H 0.6402 -0.0132 -0.1826 0.026 Uiso 1 1 calc R . .
C50 C 0.6316(2) 0.17055(17) -0.42982(10) 0.0192(5) Uani 1 1 d . . .
C49 C 0.7184(2) 0.06800(19) -0.35700(10) 0.0206(6) Uani 1 1 d . . .
C36 C 0.4683(2) -0.0614(2) -0.14209(14) 0.0345(8) Uani 1 1 d . . .
H36 H 0.4326 -0.0410 -0.1157 0.041 Uiso 1 1 calc R . .
O12 O 0.40840(16) 0.20610(19) -0.46232(10) 0.0423(7) Uani 1 1 d . . .
H12 H 0.4655 0.2068 -0.4709 0.063 Uiso 1 1 calc R . .
C47 C 0.5494(2) 0.0242(2) -0.34142(11) 0.0257(6) Uani 1 1 d . . .
H47A H 0.5670 -0.0266 -0.3599 0.031 Uiso 1 1 calc R . .
H47B H 0.5474 0.0103 -0.3069 0.031 Uiso 1 1 calc R . .
C57 C 1.0473(2) 0.0772(2) -0.44366(14) 0.0325(8) Uani 1 1 d . . .
H57 H 1.1051 0.0634 -0.4593 0.039 Uiso 1 1 calc R . .
C51 C 0.7378(2) 0.17221(18) -0.42280(10) 0.0195(6) Uani 1 1 d . . .
C53 C 0.8831(2) 0.1162(2) -0.45209(11) 0.0267(6) Uani 1 1 d . . .
C26 C 1.0450(2) -0.1407(3) -0.18980(13) 0.0377(8) Uani 1 1 d . . .
H26 H 1.0548 -0.1961 -0.1735 0.045 Uiso 1 1 calc R . .
O11 O 0.3620(2) -0.0611(2) -0.34466(15) 0.0672(11) Uani 1 1 d . . .
C33 C 0.5745(2) -0.1014(2) -0.22440(12) 0.0275(7) Uani 1 1 d . . .
C38 C 0.4801(2) -0.0948(2) -0.22714(13) 0.0319(7) Uani 1 1 d . . .
H38 H 0.4476 -0.1093 -0.2558 0.038 Uiso 1 1 calc R . .
C43 C 0.3102(2) 0.1176(2) -0.41782(13) 0.0333(8) Uani 1 1 d . . .
H43 H 0.2581 0.1400 -0.4352 0.040 Uiso 1 1 calc R . .
C56 C 1.0369(2) 0.0603(2) -0.39696(14) 0.0319(8) Uani 1 1 d . . .
H56 H 1.0888 0.0365 -0.3800 0.038 Uiso 1 1 calc R . .
C42 C 0.4010(2) 0.1672(2) -0.41709(11) 0.0240(6) Uani 1 1 d . . .
H42 H 0.3975 0.2112 -0.3916 0.029 Uiso 1 1 calc R . .
C45 C 0.3716(2) 0.0072(2) -0.36456(15) 0.0381(8) Uani 1 1 d . . .
C44 C 0.2980(2) 0.0446(3) -0.39577(17) 0.0456(10) Uani 1 1 d . . .
H44 H 0.2399 0.0152 -0.4001 0.055 Uiso 1 1 calc R . .
C37 C 0.4274(2) -0.0649(2) -0.18533(15) 0.0378(8) Uani 1 1 d . . .
H37 H 0.3633 -0.0476 -0.1889 0.045 Uiso 1 1 calc R . .
C58 C 0.9705(2) 0.11671(19) -0.47077(13) 0.0281(7) Uani 1 1 d . . .
H58 H 0.9824 0.1421 -0.5009 0.034 Uiso 1 1 calc R . .
C40 C 0.6577(3) -0.3357(2) -0.26183(13) 0.0401(9) Uani 1 1 d . . .
H40A H 0.7067 -0.3243 -0.2859 0.060 Uiso 1 1 calc R . .
H40B H 0.5962 -0.3153 -0.2735 0.060 Uiso 1 1 calc R . .
H40C H 0.6540 -0.3964 -0.2560 0.060 Uiso 1 1 calc R . .
C25 C 1.1403(2) -0.1071(3) -0.20037(14) 0.0406(9) Uani 1 1 d . . .
C39 C 0.9050(4) -0.2064(3) -0.07289(12) 0.0489(11) Uani 1 1 d . . .
H39A H 0.9712 -0.1882 -0.0697 0.073 Uiso 1 1 calc R . .
H39B H 0.8920 -0.2512 -0.0497 0.073 Uiso 1 1 calc R . .
H39C H 0.8627 -0.1586 -0.0667 0.073 Uiso 1 1 calc R . .
C52 C 0.7926(2) 0.1543(2) -0.46960(11) 0.0238(6) Uani 1 1 d . . .
H52A H 0.7573 0.1146 -0.4903 0.029 Uiso 1 1 calc R . .
H52B H 0.8047 0.2069 -0.4876 0.029 Uiso 1 1 calc R . .
C46 C 0.4556(2) 0.0617(2) -0.35864(12) 0.0292(7) Uani 1 1 d . . .
H46 H 0.4378 0.1068 -0.3354 0.035 Uiso 1 1 calc R . .
C22 C 1.0402(2) -0.2341(3) -0.26029(13) 0.0377(9) Uani 1 1 d . . .
H22 H 1.0346 -0.2848 -0.2393 0.045 Uiso 1 1 calc R . .
C60 C 0.7470(3) 0.3490(2) -0.43977(15) 0.0389(8) Uani 1 1 d . . .
H60A H 0.7933 0.3435 -0.4658 0.058 Uiso 1 1 calc R . .
H60B H 0.7511 0.4057 -0.4261 0.058 Uiso 1 1 calc R . .
H60C H 0.6829 0.3396 -0.4523 0.058 Uiso 1 1 calc R . .
C35 C 0.5689(3) -0.0887(2) -0.13417(12) 0.0321(7) Uani 1 1 d . . .
H35 H 0.5696 -0.1500 -0.1261 0.038 Uiso 1 1 calc R . .
C23 C 1.1449(2) -0.2096(3) -0.26567(14) 0.0477(11) Uani 1 1 d . . .
H23 H 1.1810 -0.2376 -0.2895 0.057 Uiso 1 1 calc R . .
C24 C 1.1882(3) -0.1524(3) -0.23954(16) 0.0523(12) Uani 1 1 d . . .
H24 H 1.2528 -0.1399 -0.2462 0.063 Uiso 1 1 calc R . .
C59 C 0.6359(4) 0.1249(3) -0.25097(13) 0.0579(13) Uani 1 1 d . . .
H59A H 0.6986 0.0985 -0.2532 0.087 Uiso 1 1 calc R . .
H59B H 0.5875 0.0813 -0.2464 0.087 Uiso 1 1 calc R . .
H59C H 0.6348 0.1638 -0.2238 0.087 Uiso 1 1 calc R . .
O16 O 1.0233(5) 0.0481(4) -0.2487(2) 0.080(3) Uani 0.632(8) 1 d P A 1
H16 H 0.9948 0.0444 -0.2750 0.119 Uiso 0.632(8) 1 calc PR A 1
C61 C 1.1133(6) 0.0821(5) -0.2560(3) 0.064(2) Uani 0.632(8) 1 d P A 1
H61A H 1.1084 0.1313 -0.2770 0.096 Uiso 0.632(8) 1 calc PR A 1
H61B H 1.1543 0.0398 -0.2710 0.096 Uiso 0.632(8) 1 calc PR A 1
H61C H 1.1404 0.0991 -0.2252 0.096 Uiso 0.632(8) 1 calc PR A 1
O17 O 0.8616(17) 0.0351(9) -0.2309(3) 0.276(16) Uani 0.597(17) 1 d P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.856(3) . ?
S1 C19 1.811(3) . ?
S2 C11 1.846(3) . ?
S2 C20 1.808(3) . ?
N1 C10 1.351(3) . ?
N1 C8 1.477(3) . ?
N1 C1 1.483(3) . ?
O4 C9 1.232(3) . ?
O3 C10 1.234(3) . ?
O1 C5 1.210(4) . ?
N2 C14 1.488(3) . ?
N2 C11 1.467(3) . ?
N2 C9 1.341(4) . ?
C14 H14 1.0000 . ?
C14 C13 1.515(4) . ?
C14 C15 1.518(4) . ?
O2 H2 0.8400 . ?
O2 C2 1.420(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.535(4) . ?
C7 C6 1.516(4) . ?
C11 C10 1.509(4) . ?
C11 C12 1.533(4) . ?
C9 C8 1.515(4) . ?
O5 H5 0.8400 . ?
O5 C15 1.423(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.336(5) . ?
C4 C5 1.485(4) . ?
C6 H6 1.0000 . ?
C6 C1 1.532(4) . ?
C6 C5 1.505(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.530(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.514(4) . ?
C18 H18 0.9500 . ?
C18 C13 1.325(4) . ?
C18 C17 1.469(5) . ?
C13 C12 1.498(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.332(5) . ?
C15 H15A 1.0000 . ?
C15 C16 1.520(4) . ?
C16 H16A 0.9500 . ?
C2 H2A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
S3 C28 1.858(3) . ?
S3 C39 1.807(3) . ?
S4 C31 1.848(3) . ?
S4 C40 1.810(3) . ?
S5 C48 1.863(3) . ?
S5 C59 1.802(4) . ?
S6 C51 1.849(3) . ?
S6 C60 1.798(4) . ?
O8 C30 1.229(3) . ?
O14 C49 1.227(4) . ?
O13 C50 1.230(4) . ?
N4 C31 1.472(3) . ?
N4 C29 1.340(4) . ?
N4 C34 1.486(4) . ?
N6 C54 1.487(4) . ?
N6 C49 1.335(4) . ?
N6 C51 1.477(4) . ?
C30 N3 1.348(4) . ?
C30 C31 1.515(4) . ?
O9 C29 1.229(4) . ?
O15 H15 0.8400 . ?
O15 C55 1.425(4) . ?
O7 H7 0.8400 . ?
O7 C22 1.415(4) . ?
N5 C48 1.468(3) . ?
N5 C41 1.481(3) . ?
N5 C50 1.344(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.541(4) . ?
C27 C26 1.504(5) . ?
N3 C21 1.473(4) . ?
N3 C28 1.477(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.543(4) . ?
C32 C33 1.497(4) . ?
O10 H10 0.8400 . ?
O10 C35 1.414(5) . ?
C48 C49 1.521(4) . ?
C48 C47 1.531(4) . ?
O6 C25 1.232(5) . ?
C55 H55 1.0000 . ?
C55 C54 1.516(4) . ?
C55 C56 1.506(5) . ?
C21 H21 1.0000 . ?
C21 C26 1.554(4) . ?
C21 C22 1.522(5) . ?
C41 H41 1.0000 . ?
C41 C42 1.524(4) . ?
C41 C46 1.522(4) . ?
C29 C28 1.510(4) . ?
C54 H54 1.0000 . ?
C54 C53 1.503(4) . ?
C34 H34 1.0000 . ?
C34 C33 1.504(4) . ?
C34 C35 1.529(4) . ?
C50 C51 1.509(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.340(6) . ?
C36 C35 1.498(5) . ?
O12 H12 0.8400 . ?
O12 C42 1.411(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.527(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.341(5) . ?
C57 C58 1.462(5) . ?
C51 C52 1.545(4) . ?
C53 C58 1.337(5) . ?
C53 C52 1.494(4) . ?
C26 H26 1.0000 . ?
C26 C25 1.475(5) . ?
O11 C45 1.226(5) . ?
C33 C38 1.337(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.464(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.503(4) . ?
C43 C44 1.325(5) . ?
C56 H56 0.9500 . ?
C42 H42 1.0000 . ?
C45 C44 1.480(5) . ?
C45 C46 1.476(5) . ?
C44 H44 0.9500 . ?
C37 H37 0.9500 . ?
C58 H58 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25 C24 1.474(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46 H46 1.0000 . ?
C22 H22 1.0000 . ?
C22 C23 1.533(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C35 H35 1.0000 . ?
C23 H23 0.9500 . ?
C23 C24 1.316(6) . ?
C24 H24 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O16 H16 0.8400 . ?
O16 C61 1.393(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S1 C8 103.12(13) . . ?
C20 S2 C11 102.81(15) . . ?
C10 N1 C8 123.5(2) . . ?
C10 N1 C1 121.9(2) . . ?
C8 N1 C1 111.3(2) . . ?
C11 N2 C14 111.9(2) . . ?
C9 N2 C14 122.6(2) . . ?
C9 N2 C11 124.9(2) . . ?
N2 C14 H14 108.9 . . ?
N2 C14 C13 102.3(2) . . ?
N2 C14 C15 116.6(2) . . ?
C13 C14 H14 108.9 . . ?
C13 C14 C15 110.9(2) . . ?
C15 C14 H14 108.9 . . ?
C2 O2 H2 109.5 . . ?
H7A C7 H7B 109.4 . . ?
C8 C7 H7A 111.7 . . ?
C8 C7 H7B 111.7 . . ?
C6 C7 H7A 111.7 . . ?
C6 C7 H7B 111.7 . . ?
C6 C7 C8 100.6(2) . . ?
N2 C11 S2 106.09(18) . . ?
N2 C11 C10 113.0(2) . . ?
N2 C11 C12 103.1(2) . . ?
C10 C11 S2 108.41(19) . . ?
C10 C11 C12 112.9(2) . . ?
C12 C11 S2 113.18(18) . . ?
N1 C10 C11 117.8(2) . . ?
O3 C10 N1 122.5(2) . . ?
O3 C10 C11 119.6(2) . . ?
O4 C9 N2 123.0(3) . . ?
O4 C9 C8 119.8(2) . . ?
N2 C9 C8 117.1(2) . . ?
C15 O5 H5 109.5 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
N1 C8 S1 106.29(18) . . ?
N1 C8 C7 103.5(2) . . ?
N1 C8 C9 114.0(2) . . ?
C7 C8 S1 112.52(18) . . ?
C9 C8 S1 106.96(18) . . ?
C9 C8 C7 113.4(2) . . ?
C7 C6 H6 107.1 . . ?
C7 C6 C1 104.6(2) . . ?
C1 C6 H6 107.1 . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 107.1 . . ?
C5 C6 C1 109.3(2) . . ?
N1 C1 C6 101.7(2) . . ?
N1 C1 H1 109.1 . . ?
N1 C1 C2 119.1(2) . . ?
C6 C1 H1 109.1 . . ?
C2 C1 C6 108.3(2) . . ?
C2 C1 H1 109.1 . . ?
C4 C3 H3 117.3 . . ?
C4 C3 C2 125.4(3) . . ?
C2 C3 H3 117.3 . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C18 C13 C14 120.5(3) . . ?
C18 C13 C12 130.7(3) . . ?
C12 C13 C14 108.8(2) . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C13 C12 C11 102.6(2) . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 C16 108.2(3) . . ?
O5 C15 C14 113.6(2) . . ?
O5 C15 H15A 108.5 . . ?
O5 C15 C16 109.6(2) . . ?
C16 C15 H15A 108.5 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
O1 C5 C4 123.7(3) . . ?
O1 C5 C6 124.5(3) . . ?
C4 C5 C6 111.8(3) . . ?
O2 C2 C1 114.4(2) . . ?
O2 C2 C3 105.4(2) . . ?
O2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 H2A 109.9 . . ?
S2 C20 H20A 109.5 . . ?
S2 C20 H20B 109.5 . . ?
S2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C39 S3 C28 102.21(16) . . ?
C40 S4 C31 103.40(15) . . ?
C59 S5 C48 102.68(18) . . ?
C60 S6 C51 102.93(16) . . ?
C31 N4 C34 112.0(2) . . ?
C29 N4 C31 124.8(2) . . ?
C29 N4 C34 122.0(2) . . ?
C49 N6 C54 122.4(2) . . ?
C49 N6 C51 124.5(2) . . ?
C51 N6 C54 111.9(2) . . ?
O8 C30 N3 123.5(3) . . ?
O8 C30 C31 119.6(2) . . ?
N3 C30 C31 116.8(2) . . ?
C55 O15 H15 109.5 . . ?
C22 O7 H7 109.5 . . ?
C48 N5 C41 111.6(2) . . ?
C50 N5 C48 123.7(2) . . ?
C50 N5 C41 121.5(2) . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27A 111.7 . . ?
C28 C27 H27B 111.7 . . ?
C26 C27 H27A 111.7 . . ?
C26 C27 H27B 111.7 . . ?
C26 C27 C28 100.4(3) . . ?
C30 N3 C21 122.6(2) . . ?
C30 N3 C28 123.7(2) . . ?
C21 N3 C28 111.2(2) . . ?
H32A C32 H32B 109.2 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C33 C32 C31 102.3(2) . . ?
C35 O10 H10 109.5 . . ?
N5 C48 S5 105.85(19) . . ?
N5 C48 C49 113.4(2) . . ?
N5 C48 C47 103.9(2) . . ?
C49 C48 S5 109.0(2) . . ?
C49 C48 C47 111.2(2) . . ?
C47 C48 S5 113.2(2) . . ?
O15 C55 H55 109.4 . . ?
O15 C55 C54 112.7(3) . . ?
O15 C55 C56 107.9(3) . . ?
C54 C55 H55 109.4 . . ?
C56 C55 H55 109.4 . . ?
C56 C55 C54 107.9(3) . . ?
N3 C21 H21 110.0 . . ?
N3 C21 C26 101.7(2) . . ?
N3 C21 C22 118.1(3) . . ?
C26 C21 H21 110.0 . . ?
C22 C21 H21 110.0 . . ?
C22 C21 C26 106.7(3) . . ?
N5 C41 H41 108.7 . . ?
N5 C41 C42 120.6(2) . . ?
N5 C41 C46 101.4(2) . . ?
C42 C41 H41 108.7 . . ?
C46 C41 H41 108.7 . . ?
C46 C41 C42 108.0(2) . . ?
N4 C31 S4 106.87(17) . . ?
N4 C31 C30 113.1(2) . . ?
N4 C31 C32 102.9(2) . . ?
C30 C31 S4 107.23(19) . . ?
C30 C31 C32 113.9(2) . . ?
C32 C31 S4 112.73(19) . . ?
N4 C29 C28 116.4(2) . . ?
O9 C29 N4 123.7(3) . . ?
O9 C29 C28 119.9(3) . . ?
N6 C54 C55 116.6(3) . . ?
N6 C54 H54 107.9 . . ?
N6 C54 C53 102.9(2) . . ?
C55 C54 H54 107.9 . . ?
C53 C54 C55 113.3(3) . . ?
C53 C54 H54 107.9 . . ?
C27 C28 S3 112.4(2) . . ?
N3 C28 S3 106.93(19) . . ?
N3 C28 C27 103.3(2) . . ?
N3 C28 C29 113.9(2) . . ?
C29 C28 S3 106.6(2) . . ?
C29 C28 C27 113.6(2) . . ?
N4 C34 H34 108.0 . . ?
N4 C34 C33 102.5(2) . . ?
N4 C34 C35 116.8(2) . . ?
C33 C34 H34 108.0 . . ?
C33 C34 C35 113.1(3) . . ?
C35 C34 H34 108.0 . . ?
O13 C50 N5 122.8(3) . . ?
O13 C50 C51 118.8(3) . . ?
N5 C50 C51 118.3(2) . . ?
O14 C49 N6 122.9(3) . . ?
O14 C49 C48 119.7(3) . . ?
N6 C49 C48 117.4(2) . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C42 O12 H12 109.5 . . ?
C48 C47 H47A 111.7 . . ?
C48 C47 H47B 111.7 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 C48 100.1(2) . . ?
C46 C47 H47A 111.7 . . ?
C46 C47 H47B 111.7 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
N6 C51 S6 105.77(19) . . ?
N6 C51 C50 112.8(2) . . ?
N6 C51 C52 103.0(2) . . ?
C50 C51 S6 109.4(2) . . ?
C50 C51 C52 112.4(2) . . ?
C52 C51 S6 113.2(2) . . ?
C58 C53 C54 119.7(3) . . ?
C58 C53 C52 131.0(3) . . ?
C52 C53 C54 109.3(3) . . ?
C27 C26 C21 103.7(3) . . ?
C27 C26 H26 106.5 . . ?
C21 C26 H26 106.5 . . ?
C25 C26 C27 122.2(3) . . ?
C25 C26 C21 110.5(3) . . ?
C25 C26 H26 106.5 . . ?
C32 C33 C34 108.9(2) . . ?
C38 C33 C32 130.6(3) . . ?
C38 C33 C34 120.6(3) . . ?
C33 C38 H38 120.5 . . ?
C33 C38 C37 118.9(3) . . ?
C37 C38 H38 120.5 . . ?
C42 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C44 C43 C42 124.3(3) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.3(3) . . ?
C57 C56 H56 118.8 . . ?
C41 C42 H42 109.6 . . ?
O12 C42 C41 114.8(3) . . ?
O12 C42 C43 106.3(3) . . ?
O12 C42 H42 109.6 . . ?
C43 C42 C41 106.8(3) . . ?
C43 C42 H42 109.6 . . ?
O11 C45 C44 123.0(3) . . ?
O11 C45 C46 123.9(3) . . ?
C46 C45 C44 113.1(3) . . ?
C43 C44 C45 122.3(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C57 C58 H58 120.8 . . ?
C53 C58 C57 118.4(3) . . ?
C53 C58 H58 120.8 . . ?
S4 C40 H40A 109.5 . . ?
S4 C40 H40B 109.5 . . ?
S4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C25 C26 122.9(4) . . ?
O6 C25 C24 124.1(4) . . ?
C24 C25 C26 112.8(3) . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C53 C52 C51 102.9(2) . . ?
C53 C52 H52A 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.1 . . ?
C41 C46 C47 104.5(2) . . ?
C41 C46 H46 107.0 . . ?
C47 C46 H46 107.0 . . ?
C45 C46 C41 110.7(3) . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 107.0 . . ?
O7 C22 C21 113.2(3) . . ?
O7 C22 H22 109.8 . . ?
O7 C22 C23 107.5(3) . . ?
C21 C22 H22 109.8 . . ?
C21 C22 C23 106.7(3) . . ?
C23 C22 H22 109.8 . . ?
S6 C60 H60A 109.5 . . ?
S6 C60 H60B 109.5 . . ?
S6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C35 C34 112.4(3) . . ?
O10 C35 C36 108.0(3) . . ?
O10 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
C36 C35 C34 109.6(3) . . ?
C36 C35 H35 108.9 . . ?
C22 C23 H23 117.7 . . ?
C24 C23 C22 124.5(3) . . ?
C24 C23 H23 117.7 . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.5(4) . . ?
C23 C24 H24 118.7 . . ?
S5 C59 H59A 109.5 . . ?
S5 C59 H59B 109.5 . . ?
S5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 O16 H16 109.5 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C11 C10 N1 -89.9(3) . . . . ?
S2 C11 C10 O3 89.1(3) . . . . ?
S2 C11 C12 C13 81.2(2) . . . . ?
N1 C1 C2 O2 75.8(3) . . . . ?
N1 C1 C2 C3 -167.8(2) . . . . ?
O4 C9 C8 S1 84.6(3) . . . . ?
O4 C9 C8 N1 -158.2(2) . . . . ?
O4 C9 C8 C7 -40.0(3) . . . . ?
N2 C14 C13 C18 162.0(3) . . . . ?
N2 C14 C13 C12 -15.8(3) . . . . ?
N2 C14 C15 O5 72.2(3) . . . . ?
N2 C14 C15 C16 -165.9(2) . . . . ?
N2 C11 C10 N1 27.4(3) . . . . ?
N2 C11 C10 O3 -153.6(2) . . . . ?
N2 C11 C12 C13 -32.9(3) . . . . ?
N2 C9 C8 S1 -93.3(2) . . . . ?
N2 C9 C8 N1 23.9(3) . . . . ?
N2 C9 C8 C7 142.1(2) . . . . ?
C14 N2 C11 S2 -94.1(2) . . . . ?
C14 N2 C11 C10 147.2(2) . . . . ?
C14 N2 C11 C12 25.0(3) . . . . ?
C14 N2 C9 O4 10.0(4) . . . . ?
C14 N2 C9 C8 -172.2(2) . . . . ?
C14 C13 C12 C11 30.7(3) . . . . ?
C14 C15 C16 C17 34.2(4) . . . . ?
C7 C6 C1 N1 -33.3(3) . . . . ?
C7 C6 C1 C2 -159.6(2) . . . . ?
C7 C6 C5 O1 14.1(4) . . . . ?
C7 C6 C5 C4 -167.4(2) . . . . ?
C11 N2 C14 C13 -6.4(3) . . . . ?
C11 N2 C14 C15 114.8(3) . . . . ?
C11 N2 C9 O4 -179.5(3) . . . . ?
C11 N2 C9 C8 -1.7(4) . . . . ?
C10 N1 C8 S1 97.3(3) . . . . ?
C10 N1 C8 C7 -144.0(2) . . . . ?
C10 N1 C8 C9 -20.3(4) . . . . ?
C10 N1 C1 C6 170.7(2) . . . . ?
C10 N1 C1 C2 -70.5(3) . . . . ?
C10 C11 C12 C13 -155.1(2) . . . . ?
C9 N2 C14 C13 165.2(2) . . . . ?
C9 N2 C14 C15 -73.7(3) . . . . ?
C9 N2 C11 S2 94.5(3) . . . . ?
C9 N2 C11 C10 -24.1(4) . . . . ?
C9 N2 C11 C12 -146.3(2) . . . . ?
O5 C15 C16 C17 158.5(3) . . . . ?
C4 C3 C2 O2 140.1(3) . . . . ?
C4 C3 C2 C1 17.8(4) . . . . ?
C8 N1 C10 O3 175.2(2) . . . . ?
C8 N1 C10 C11 -5.8(4) . . . . ?
C8 N1 C1 C6 10.4(3) . . . . ?
C8 N1 C1 C2 129.2(2) . . . . ?
C8 C7 C6 C1 43.0(3) . . . . ?
C8 C7 C6 C5 166.6(2) . . . . ?
C6 C7 C8 S1 78.8(2) . . . . ?
C6 C7 C8 N1 -35.6(2) . . . . ?
C6 C7 C8 C9 -159.7(2) . . . . ?
C6 C1 C2 O2 -168.9(2) . . . . ?
C6 C1 C2 C3 -52.4(3) . . . . ?
C1 N1 C10 O3 17.3(4) . . . . ?
C1 N1 C10 C11 -163.8(2) . . . . ?
C1 N1 C8 S1 -102.8(2) . . . . ?
C1 N1 C8 C7 16.0(3) . . . . ?
C1 N1 C8 C9 139.7(2) . . . . ?
C1 C6 C5 O1 135.5(3) . . . . ?
C1 C6 C5 C4 -46.1(3) . . . . ?
C3 C4 C5 O1 -171.2(3) . . . . ?
C3 C4 C5 C6 10.4(4) . . . . ?
C18 C13 C12 C11 -146.7(3) . . . . ?
C18 C17 C16 C15 -0.7(5) . . . . ?
C13 C14 C15 O5 -171.3(2) . . . . ?
C13 C14 C15 C16 -49.4(3) . . . . ?
C13 C18 C17 C16 -17.3(5) . . . . ?
C19 S1 C8 N1 168.81(18) . . . . ?
C19 S1 C8 C7 56.1(2) . . . . ?
C19 S1 C8 C9 -69.0(2) . . . . ?
C12 C11 C10 N1 143.9(2) . . . . ?
C12 C11 C10 O3 -37.1(4) . . . . ?
C17 C18 C13 C14 -2.4(4) . . . . ?
C17 C18 C13 C12 174.8(3) . . . . ?
C15 C14 C13 C18 36.9(4) . . . . ?
C15 C14 C13 C12 -140.8(2) . . . . ?
C5 C4 C3 C2 4.2(5) . . . . ?
C5 C6 C1 N1 -164.0(2) . . . . ?
C5 C6 C1 C2 69.7(3) . . . . ?
C20 S2 C11 N2 167.55(19) . . . . ?
C20 S2 C11 C10 -70.8(2) . . . . ?
C20 S2 C11 C12 55.3(2) . . . . ?
S5 C48 C49 O14 87.4(3) . . . . ?
S5 C48 C49 N6 -92.8(3) . . . . ?
S5 C48 C47 C46 79.7(3) . . . . ?
S6 C51 C52 C53 83.3(3) . . . . ?
O8 C30 N3 C21 14.8(5) . . . . ?
O8 C30 N3 C28 175.3(3) . . . . ?
O8 C30 C31 S4 88.9(3) . . . . ?
O8 C30 C31 N4 -153.6(3) . . . . ?
O8 C30 C31 C32 -36.5(4) . . . . ?
O13 C50 C51 S6 87.9(3) . . . . ?
O13 C50 C51 N6 -154.7(3) . . . . ?
O13 C50 C51 C52 -38.8(4) . . . . ?
N4 C29 C28 S3 -89.2(3) . . . . ?
N4 C29 C28 C27 146.4(3) . . . . ?
N4 C29 C28 N3 28.4(4) . . . . ?
N4 C34 C33 C32 -19.1(3) . . . . ?
N4 C34 C33 C38 159.2(3) . . . . ?
N4 C34 C35 O10 78.0(4) . . . . ?
N4 C34 C35 C36 -161.9(3) . . . . ?
N6 C54 C53 C58 163.9(3) . . . . ?
N6 C54 C53 C52 -16.7(3) . . . . ?
N6 C51 C52 C53 -30.5(3) . . . . ?
C30 N3 C21 C26 172.8(3) . . . . ?
C30 N3 C21 C22 -70.9(4) . . . . ?
C30 N3 C28 S3 95.7(3) . . . . ?
C30 N3 C28 C27 -145.5(3) . . . . ?
C30 N3 C28 C29 -21.8(4) . . . . ?
O9 C29 C28 S3 87.7(3) . . . . ?
O9 C29 C28 C27 -36.6(4) . . . . ?
O9 C29 C28 N3 -154.6(3) . . . . ?
O15 C55 C54 N6 75.3(4) . . . . ?
O15 C55 C54 C53 -165.5(3) . . . . ?
O15 C55 C56 C57 151.0(3) . . . . ?
O7 C22 C23 C24 145.0(5) . . . . ?
N5 C48 C49 O14 -155.0(3) . . . . ?
N5 C48 C49 N6 24.9(4) . . . . ?
N5 C48 C47 C46 -34.6(3) . . . . ?
N5 C41 C42 O12 70.9(4) . . . . ?
N5 C41 C42 C43 -171.5(3) . . . . ?
N5 C41 C46 C47 -34.4(3) . . . . ?
N5 C41 C46 C45 -165.0(3) . . . . ?
N5 C50 C51 S6 -92.5(3) . . . . ?
N5 C50 C51 N6 24.9(4) . . . . ?
N5 C50 C51 C52 140.8(3) . . . . ?
C27 C26 C25 O6 19.4(6) . . . . ?
C27 C26 C25 C24 -165.1(4) . . . . ?
N3 C30 C31 S4 -88.5(3) . . . . ?
N3 C30 C31 N4 29.0(3) . . . . ?
N3 C30 C31 C32 146.1(3) . . . . ?
N3 C21 C26 C27 -34.2(4) . . . . ?
N3 C21 C26 C25 -166.8(3) . . . . ?
N3 C21 C22 O7 73.2(4) . . . . ?
N3 C21 C22 C23 -168.8(3) . . . . ?
C32 C33 C38 C37 175.1(3) . . . . ?
C48 N5 C41 C42 131.1(3) . . . . ?
C48 N5 C41 C46 12.1(3) . . . . ?
C48 N5 C50 O13 178.5(3) . . . . ?
C48 N5 C50 C51 -1.0(4) . . . . ?
C48 C47 C46 C41 43.2(3) . . . . ?
C48 C47 C46 C45 168.1(3) . . . . ?
O6 C25 C24 C23 -176.6(5) . . . . ?
C55 C54 C53 C58 37.1(4) . . . . ?
C55 C54 C53 C52 -143.5(3) . . . . ?
C21 N3 C28 S3 -101.8(3) . . . . ?
C21 N3 C28 C27 17.0(3) . . . . ?
C21 N3 C28 C29 140.7(3) . . . . ?
C21 C26 C25 O6 141.7(4) . . . . ?
C21 C26 C25 C24 -42.8(5) . . . . ?
C21 C22 C23 C24 23.3(6) . . . . ?
C41 N5 C48 S5 -105.0(2) . . . . ?
C41 N5 C48 C49 135.5(2) . . . . ?
C41 N5 C48 C47 14.5(3) . . . . ?
C41 N5 C50 O13 20.6(4) . . . . ?
C41 N5 C50 C51 -158.9(2) . . . . ?
C31 N4 C29 O9 176.7(3) . . . . ?
C31 N4 C29 C28 -6.4(4) . . . . ?
C31 N4 C34 C33 -2.6(3) . . . . ?
C31 N4 C34 C35 121.7(3) . . . . ?
C31 C30 N3 C21 -167.9(3) . . . . ?
C31 C30 N3 C28 -7.4(4) . . . . ?
C31 C32 C33 C34 32.4(3) . . . . ?
C31 C32 C33 C38 -145.7(4) . . . . ?
C29 N4 C31 S4 95.2(3) . . . . ?
C29 N4 C31 C30 -22.5(4) . . . . ?
C29 N4 C31 C32 -145.8(3) . . . . ?
C29 N4 C34 C33 165.7(3) . . . . ?
C29 N4 C34 C35 -70.0(4) . . . . ?
C54 N6 C49 O14 12.6(5) . . . . ?
C54 N6 C49 C48 -167.2(3) . . . . ?
C54 N6 C51 S6 -97.2(2) . . . . ?
C54 N6 C51 C50 143.3(2) . . . . ?
C54 N6 C51 C52 21.9(3) . . . . ?
C54 C55 C56 C57 29.0(4) . . . . ?
C54 C53 C58 C57 -4.1(5) . . . . ?
C54 C53 C52 C51 29.9(3) . . . . ?
C28 C27 C26 C21 44.3(4) . . . . ?
C28 C27 C26 C25 169.6(3) . . . . ?
C28 N3 C21 C26 10.1(4) . . . . ?
C28 N3 C21 C22 126.4(3) . . . . ?
C34 N4 C31 S4 -96.9(2) . . . . ?
C34 N4 C31 C30 145.4(2) . . . . ?
C34 N4 C31 C32 22.1(3) . . . . ?
C34 N4 C29 O9 9.9(4) . . . . ?
C34 N4 C29 C28 -173.2(2) . . . . ?
C34 C33 C38 C37 -2.9(5) . . . . ?
C50 N5 C48 S5 95.1(3) . . . . ?
C50 N5 C48 C49 -24.4(4) . . . . ?
C50 N5 C48 C47 -145.3(3) . . . . ?
C50 N5 C41 C42 -68.5(4) . . . . ?
C50 N5 C41 C46 172.5(3) . . . . ?
C50 C51 C52 C53 -152.1(3) . . . . ?
C49 N6 C54 C55 -71.3(4) . . . . ?
C49 N6 C54 C53 164.0(3) . . . . ?
C49 N6 C51 S6 95.2(3) . . . . ?
C49 N6 C51 C50 -24.3(4) . . . . ?
C49 N6 C51 C52 -145.8(3) . . . . ?
C49 C48 C47 C46 -157.1(2) . . . . ?
C47 C48 C49 O14 -38.2(4) . . . . ?
C47 C48 C49 N6 141.6(3) . . . . ?
C51 N6 C54 C55 120.7(3) . . . . ?
C51 N6 C54 C53 -4.0(3) . . . . ?
C51 N6 C49 O14 179.1(3) . . . . ?
C51 N6 C49 C48 -0.8(4) . . . . ?
C26 C27 C28 S3 77.5(3) . . . . ?
C26 C27 C28 N3 -37.4(3) . . . . ?
C26 C27 C28 C29 -161.4(3) . . . . ?
C26 C21 C22 O7 -173.3(3) . . . . ?
C26 C21 C22 C23 -55.2(4) . . . . ?
C26 C25 C24 C23 7.9(7) . . . . ?
O11 C45 C44 C43 -178.6(5) . . . . ?
O11 C45 C46 C41 143.1(4) . . . . ?
O11 C45 C46 C47 21.2(6) . . . . ?
C33 C32 C31 S4 82.7(3) . . . . ?
C33 C32 C31 N4 -32.0(3) . . . . ?
C33 C32 C31 C30 -154.8(2) . . . . ?
C33 C34 C35 O10 -163.3(3) . . . . ?
C33 C34 C35 C36 -43.2(4) . . . . ?
C33 C38 C37 C36 -14.4(6) . . . . ?
C56 C55 C54 N6 -165.7(3) . . . . ?
C56 C55 C54 C53 -46.5(3) . . . . ?
C56 C57 C58 C53 -16.7(5) . . . . ?
C42 C41 C46 C47 -162.1(3) . . . . ?
C42 C41 C46 C45 67.4(3) . . . . ?
C42 C43 C44 C45 4.9(7) . . . . ?
C44 C43 C42 C41 22.3(5) . . . . ?
C44 C43 C42 O12 145.3(4) . . . . ?
C44 C45 C46 C41 -39.0(4) . . . . ?
C44 C45 C46 C47 -160.9(3) . . . . ?
C37 C36 C35 O10 152.2(4) . . . . ?
C37 C36 C35 C34 29.4(5) . . . . ?
C58 C57 C56 C55 2.3(5) . . . . ?
C58 C53 C52 C51 -150.9(3) . . . . ?
C40 S4 C31 N4 163.3(2) . . . . ?
C40 S4 C31 C30 -75.2(2) . . . . ?
C40 S4 C31 C32 50.9(2) . . . . ?
C39 S3 C28 C27 53.2(3) . . . . ?
C39 S3 C28 N3 165.9(2) . . . . ?
C39 S3 C28 C29 -71.9(2) . . . . ?
C52 C53 C58 C57 176.6(3) . . . . ?
C46 C41 C42 O12 -173.4(3) . . . . ?
C46 C41 C42 C43 -55.9(3) . . . . ?
C46 C45 C44 C43 3.5(6) . . . . ?
C22 C21 C26 C27 -158.5(3) . . . . ?
C22 C21 C26 C25 68.9(4) . . . . ?
C22 C23 C24 C25 2.2(8) . . . . ?
C60 S6 C51 N6 170.7(2) . . . . ?
C60 S6 C51 C50 -67.6(2) . . . . ?
C60 S6 C51 C52 58.7(2) . . . . ?
C35 C34 C33 C32 -145.8(3) . . . . ?
C35 C34 C33 C38 32.5(5) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C59 S5 C48 N5 168.4(2) . . . . ?
C59 S5 C48 C49 -69.3(3) . . . . ?
C59 S5 C48 C47 55.2(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3127
_database_code_depnum_ccdc_archive 'CCDC 1416593'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2015-05-07
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H22 N2 O6 S2'
_chemical_formula_sum            'C19 H22 N2 O6 S2'
_chemical_formula_weight         438.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.27744(17)
_cell_length_b                   10.60684(20)
_cell_length_c                   21.3739(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1876.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4712
_cell_measurement_temperature    102.4
_cell_measurement_theta_max      70.9313
_cell_measurement_theta_min      4.1320
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7441
_diffrn_reflns_theta_full        71.12
_diffrn_reflns_theta_max         71.12
_diffrn_reflns_theta_min         4.14
_diffrn_ambient_temperature      102.4
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega   77.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   81.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -24.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -41.0000  -94.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -111.0000  -98.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   86.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
 12 omega   47.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   62.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    4.0000 38

#__ type_ start__ end____ width___ exp.time_
 15 omega   70.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
 16 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -37.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 17 omega  -32.00   42.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
 18 omega    9.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000 -120.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1161077000
_diffrn_orient_matrix_UB_12      -0.0721756000
_diffrn_orient_matrix_UB_13      -0.0435130000
_diffrn_orient_matrix_UB_21      0.1146682000
_diffrn_orient_matrix_UB_22      -0.0238872000
_diffrn_orient_matrix_UB_23      0.0555414000
_diffrn_orient_matrix_UB_31      -0.0897488000
_diffrn_orient_matrix_UB_32      -0.1234957000
_diffrn_orient_matrix_UB_33      0.0146714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3441
_reflns_number_total             3517
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0827
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.73372(6) 0.11617(4) 0.12201(2) 0.01191(12) Uani 1 1 d . . .
S2 S 0.90972(6) -0.26422(5) 0.20845(2) 0.01363(13) Uani 1 1 d . . .
O1 O 1.11708(17) -0.22630(13) 0.07927(7) 0.0141(3) Uani 1 1 d . . .
O2 O 0.50770(17) -0.10743(14) 0.06062(7) 0.0148(3) Uani 1 1 d . . .
O5 O 1.32570(17) 0.09510(14) 0.04340(7) 0.0144(3) Uani 1 1 d . . .
H5 H 1.3925 0.0357 0.0459 0.022 Uiso 1 1 calc R . .
O6 O 1.00202(18) 0.18580(14) -0.02968(6) 0.0120(3) Uani 1 1 d . . .
H6 H 0.9457 0.2488 -0.0392 0.018 Uiso 1 1 calc R . .
O3 O 0.7885(2) -0.57686(14) 0.20669(8) 0.0224(4) Uani 1 1 d . . .
O4 O 0.30987(18) -0.40063(15) 0.14176(8) 0.0162(3) Uani 1 1 d . . .
H4 H 0.2303 -0.3611 0.1273 0.024 Uiso 1 1 calc R . .
N2 N 0.6899(2) -0.22523(16) 0.11225(8) 0.0095(3) Uani 1 1 d . . .
N1 N 0.9396(2) -0.06499(16) 0.07842(8) 0.0096(3) Uani 1 1 d . . .
C13 C 0.6850(3) -0.44869(19) 0.12501(10) 0.0128(4) Uani 1 1 d . . .
H13 H 0.6503 -0.5171 0.0957 0.015 Uiso 1 1 calc R . .
C10 C 0.9820(3) -0.18544(19) 0.09093(9) 0.0103(4) Uani 1 1 d . . .
C6 C 1.1911(2) 0.07003(19) 0.08389(10) 0.0116(4) Uani 1 1 d . . .
H6A H 1.2228 0.0036 0.1147 0.014 Uiso 1 1 calc R . .
C8 C 1.0165(3) 0.2523(2) 0.11444(9) 0.0161(4) Uani 1 1 d . . .
H8 H 1.0048 0.3278 0.1380 0.019 Uiso 1 1 calc R . .
C1 C 0.6460(2) -0.12080(19) 0.08058(9) 0.0100(4) Uani 1 1 d . . .
C3 C 0.7799(3) 0.04078(19) 0.00592(9) 0.0109(4) Uani 1 1 d . . .
H3A H 0.7993 -0.0211 -0.0279 0.013 Uiso 1 1 calc R . .
H3B H 0.6832 0.0922 -0.0036 0.013 Uiso 1 1 calc R . .
C2 C 0.7719(3) -0.02086(18) 0.07098(9) 0.0102(4) Uani 1 1 d . . .
C11 C 0.8569(2) -0.26453(19) 0.12483(9) 0.0108(4) Uani 1 1 d . . .
C15 C 0.4337(3) -0.31342(19) 0.15893(9) 0.0128(4) Uani 1 1 d . . .
H15 H 0.3916 -0.2254 0.1548 0.015 Uiso 1 1 calc R . .
C14 C 0.5750(3) -0.33260(18) 0.11326(9) 0.0109(4) Uani 1 1 d . . .
H14 H 0.5285 -0.3411 0.0703 0.013 Uiso 1 1 calc R . .
C19 C 0.8704(3) -0.1025(2) 0.22949(10) 0.0174(5) Uani 1 1 d . . .
H19A H 0.9572 -0.0487 0.2133 0.026 Uiso 1 1 calc R . .
H19B H 0.8656 -0.0949 0.2751 0.026 Uiso 1 1 calc R . .
H19C H 0.7671 -0.0759 0.2114 0.026 Uiso 1 1 calc R . .
C4 C 0.9291(2) 0.12137(19) 0.02029(9) 0.0098(4) Uani 1 1 d . . .
C9 C 0.8785(2) 0.21010(18) 0.07472(10) 0.0110(4) Uani 1 1 d . . .
H9 H 0.8220 0.2856 0.0572 0.013 Uiso 1 1 calc R . .
C5 C 1.0491(2) 0.02106(18) 0.04436(9) 0.0093(4) Uani 1 1 d . . .
H5A H 1.0940 -0.0251 0.0075 0.011 Uiso 1 1 calc R . .
C18 C 0.6849(3) -0.5030(2) 0.19139(10) 0.0156(5) Uani 1 1 d . . .
C16 C 0.4821(3) -0.3375(2) 0.22636(10) 0.0181(5) Uani 1 1 d . . .
H16A H 0.3878 -0.3244 0.2541 0.022 Uiso 1 1 calc R . .
H16B H 0.5676 -0.2773 0.2389 0.022 Uiso 1 1 calc R . .
C12 C 0.8535(3) -0.40399(19) 0.10452(10) 0.0130(4) Uani 1 1 d . . .
H12A H 0.8672 -0.4121 0.0587 0.016 Uiso 1 1 calc R . .
H12B H 0.9394 -0.4528 0.1258 0.016 Uiso 1 1 calc R . .
C7 C 1.1548(3) 0.1897(2) 0.11853(10) 0.0157(4) Uani 1 1 d . . .
H7 H 1.2362 0.2229 0.1452 0.019 Uiso 1 1 calc R . .
C17 C 0.5441(3) -0.4723(2) 0.23363(11) 0.0225(5) Uani 1 1 d . . .
H17A H 0.5773 -0.4856 0.2776 0.027 Uiso 1 1 calc R . .
H17B H 0.4547 -0.5316 0.2245 0.027 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.845(2) . ?
S1 C9 1.858(2) . ?
S2 C11 1.840(2) . ?
S2 C19 1.803(2) . ?
O1 C10 1.225(3) . ?
O2 C1 1.230(2) . ?
O5 H5 0.8400 . ?
O5 C6 1.436(2) . ?
O6 H6 0.8400 . ?
O6 C4 1.404(2) . ?
O3 C18 1.206(3) . ?
O4 H4 0.8400 . ?
O4 C15 1.428(3) . ?
N2 C1 1.348(3) . ?
N2 C11 1.469(2) . ?
N2 C14 1.484(2) . ?
N1 C10 1.352(3) . ?
N1 C2 1.473(3) . ?
N1 C5 1.478(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.552(3) . ?
C13 C18 1.532(3) . ?
C13 C12 1.537(3) . ?
C10 C11 1.517(3) . ?
C6 H6A 1.0000 . ?
C6 C5 1.538(3) . ?
C6 C7 1.500(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.492(3) . ?
C8 C7 1.326(3) . ?
C1 C2 1.501(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.538(3) . ?
C3 C4 1.533(3) . ?
C11 C12 1.542(3) . ?
C15 H15 1.0000 . ?
C15 C14 1.537(3) . ?
C15 C16 1.518(3) . ?
C14 H14 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C4 C9 1.554(3) . ?
C4 C5 1.544(3) . ?
C9 H9 1.0000 . ?
C5 H5A 1.0000 . ?
C18 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 H7 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C9 89.43(9) . . ?
C19 S2 C11 101.60(10) . . ?
C6 O5 H5 109.5 . . ?
C4 O6 H6 109.5 . . ?
C15 O4 H4 109.5 . . ?
C1 N2 C11 125.37(17) . . ?
C1 N2 C14 117.71(16) . . ?
C11 N2 C14 112.52(15) . . ?
C10 N1 C2 124.51(17) . . ?
C10 N1 C5 121.43(17) . . ?
C2 N1 C5 109.17(15) . . ?
C14 C13 H13 107.8 . . ?
C18 C13 H13 107.8 . . ?
C18 C13 C14 116.63(17) . . ?
C18 C13 C12 112.37(18) . . ?
C12 C13 H13 107.8 . . ?
C12 C13 C14 103.99(16) . . ?
O1 C10 N1 122.1(2) . . ?
O1 C10 C11 121.64(18) . . ?
N1 C10 C11 116.09(18) . . ?
O5 C6 H6A 108.9 . . ?
O5 C6 C5 108.93(17) . . ?
O5 C6 C7 107.24(16) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 C5 113.81(17) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C7 C8 C9 123.23(19) . . ?
O2 C1 N2 121.33(19) . . ?
O2 C1 C2 121.18(18) . . ?
N2 C1 C2 117.49(17) . . ?
H3A C3 H3B 110.2 . . ?
C2 C3 H3A 112.7 . . ?
C2 C3 H3B 112.7 . . ?
C4 C3 H3A 112.7 . . ?
C4 C3 H3B 112.7 . . ?
C4 C3 C2 95.19(15) . . ?
N1 C2 S1 110.37(13) . . ?
N1 C2 C1 114.53(16) . . ?
N1 C2 C3 101.08(16) . . ?
C1 C2 S1 110.88(14) . . ?
C1 C2 C3 116.99(17) . . ?
C3 C2 S1 101.95(13) . . ?
N2 C11 S2 113.62(14) . . ?
N2 C11 C10 113.46(16) . . ?
N2 C11 C12 101.73(16) . . ?
C10 C11 S2 107.52(14) . . ?
C10 C11 C12 114.13(17) . . ?
C12 C11 S2 106.24(13) . . ?
O4 C15 H15 109.4 . . ?
O4 C15 C14 107.28(16) . . ?
O4 C15 C16 108.92(17) . . ?
C14 C15 H15 109.4 . . ?
C16 C15 H15 109.4 . . ?
C16 C15 C14 112.32(18) . . ?
N2 C14 C13 103.59(16) . . ?
N2 C14 C15 113.30(16) . . ?
N2 C14 H14 107.6 . . ?
C13 C14 H14 107.6 . . ?
C15 C14 C13 116.68(16) . . ?
C15 C14 H14 107.6 . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C4 C3 117.72(16) . . ?
O6 C4 C9 112.98(16) . . ?
O6 C4 C5 108.20(16) . . ?
C3 C4 C9 105.72(16) . . ?
C3 C4 C5 101.58(15) . . ?
C5 C4 C9 109.96(16) . . ?
S1 C9 H9 109.3 . . ?
C8 C9 S1 110.20(14) . . ?
C8 C9 C4 113.67(17) . . ?
C8 C9 H9 109.3 . . ?
C4 C9 S1 104.86(13) . . ?
C4 C9 H9 109.3 . . ?
N1 C5 C6 114.00(16) . . ?
N1 C5 C4 101.25(16) . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 C4 116.23(16) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
O3 C18 C13 119.7(2) . . ?
O3 C18 C17 121.8(2) . . ?
C17 C18 C13 118.23(18) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.07(19) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C13 C12 C11 103.45(16) . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
C6 C7 H7 117.8 . . ?
C8 C7 C6 124.4(2) . . ?
C8 C7 H7 117.8 . . ?
C18 C17 C16 113.62(19) . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C11 C12 C13 82.25(17) . . . . ?
O1 C10 C11 S2 77.5(2) . . . . ?
O1 C10 C11 N2 -156.02(19) . . . . ?
O1 C10 C11 C12 -40.1(3) . . . . ?
O2 C1 C2 S1 73.3(2) . . . . ?
O2 C1 C2 N1 -161.00(18) . . . . ?
O2 C1 C2 C3 -43.0(3) . . . . ?
O5 C6 C5 N1 150.93(16) . . . . ?
O5 C6 C5 C4 -91.8(2) . . . . ?
O5 C6 C7 C8 118.0(2) . . . . ?
O6 C4 C9 S1 163.24(13) . . . . ?
O6 C4 C9 C8 -76.3(2) . . . . ?
O6 C4 C5 N1 -160.40(15) . . . . ?
O6 C4 C5 C6 75.5(2) . . . . ?
O3 C18 C17 C16 148.4(2) . . . . ?
O4 C15 C14 N2 162.32(15) . . . . ?
O4 C15 C14 C13 -77.5(2) . . . . ?
O4 C15 C16 C17 59.5(2) . . . . ?
N2 C1 C2 S1 -106.27(18) . . . . ?
N2 C1 C2 N1 19.4(3) . . . . ?
N2 C1 C2 C3 137.44(18) . . . . ?
N2 C11 C12 C13 -36.87(19) . . . . ?
N1 C10 C11 S2 -98.04(18) . . . . ?
N1 C10 C11 N2 28.5(2) . . . . ?
N1 C10 C11 C12 144.40(18) . . . . ?
C13 C18 C17 C16 -38.0(3) . . . . ?
C10 N1 C2 S1 127.96(17) . . . . ?
C10 N1 C2 C1 2.0(3) . . . . ?
C10 N1 C2 C3 -124.71(19) . . . . ?
C10 N1 C5 C6 -75.1(2) . . . . ?
C10 N1 C5 C4 159.30(17) . . . . ?
C10 C11 C12 C13 -159.46(16) . . . . ?
C1 N2 C11 S2 115.22(19) . . . . ?
C1 N2 C11 C10 -8.0(3) . . . . ?
C1 N2 C11 C12 -131.04(19) . . . . ?
C1 N2 C14 C13 155.35(17) . . . . ?
C1 N2 C14 C15 -77.3(2) . . . . ?
C3 C4 C9 S1 33.14(17) . . . . ?
C3 C4 C9 C8 153.56(17) . . . . ?
C3 C4 C5 N1 -35.85(18) . . . . ?
C3 C4 C5 C6 -159.93(16) . . . . ?
C2 S1 C9 C8 -118.31(15) . . . . ?
C2 S1 C9 C4 4.39(14) . . . . ?
C2 N1 C10 O1 158.46(19) . . . . ?
C2 N1 C10 C11 -26.1(3) . . . . ?
C2 N1 C5 C6 128.61(17) . . . . ?
C2 N1 C5 C4 3.02(19) . . . . ?
C2 C3 C4 O6 171.07(16) . . . . ?
C2 C3 C4 C9 -61.63(17) . . . . ?
C2 C3 C4 C5 53.18(17) . . . . ?
C11 N2 C1 O2 164.54(19) . . . . ?
C11 N2 C1 C2 -15.9(3) . . . . ?
C11 N2 C14 C13 -2.4(2) . . . . ?
C11 N2 C14 C15 124.97(18) . . . . ?
C15 C16 C17 C18 57.3(3) . . . . ?
C14 N2 C1 O2 9.9(3) . . . . ?
C14 N2 C1 C2 -170.50(16) . . . . ?
C14 N2 C11 S2 -89.05(17) . . . . ?
C14 N2 C11 C10 147.72(16) . . . . ?
C14 N2 C11 C12 24.7(2) . . . . ?
C14 C13 C18 O3 -166.13(19) . . . . ?
C14 C13 C18 C17 20.1(3) . . . . ?
C14 C13 C12 C11 36.3(2) . . . . ?
C14 C15 C16 C17 -59.2(2) . . . . ?
C19 S2 C11 N2 -58.06(16) . . . . ?
C19 S2 C11 C10 68.36(15) . . . . ?
C19 S2 C11 C12 -169.07(14) . . . . ?
C4 C3 C2 S1 63.25(15) . . . . ?
C4 C3 C2 N1 -50.58(17) . . . . ?
C4 C3 C2 C1 -175.64(17) . . . . ?
C9 S1 C2 N1 66.41(14) . . . . ?
C9 S1 C2 C1 -165.59(15) . . . . ?
C9 S1 C2 C3 -40.34(14) . . . . ?
C9 C8 C7 C6 0.4(3) . . . . ?
C9 C4 C5 N1 75.78(18) . . . . ?
C9 C4 C5 C6 -48.3(2) . . . . ?
C5 N1 C10 O1 5.9(3) . . . . ?
C5 N1 C10 C11 -178.60(16) . . . . ?
C5 N1 C2 S1 -76.66(17) . . . . ?
C5 N1 C2 C1 157.37(16) . . . . ?
C5 N1 C2 C3 30.67(19) . . . . ?
C5 C6 C7 C8 -2.6(3) . . . . ?
C5 C4 C9 S1 -75.77(17) . . . . ?
C5 C4 C9 C8 44.7(2) . . . . ?
C18 C13 C14 N2 103.13(19) . . . . ?
C18 C13 C14 C15 -22.1(3) . . . . ?
C18 C13 C12 C11 -90.76(19) . . . . ?
C16 C15 C14 N2 -78.0(2) . . . . ?
C16 C15 C14 C13 42.2(2) . . . . ?
C12 C13 C14 N2 -21.2(2) . . . . ?
C12 C13 C14 C15 -146.41(18) . . . . ?
C12 C13 C18 O3 -46.2(3) . . . . ?
C12 C13 C18 C17 140.0(2) . . . . ?
C7 C6 C5 N1 -89.5(2) . . . . ?
C7 C6 C5 C4 27.7(2) . . . . ?
C7 C8 C9 S1 94.6(2) . . . . ?
C7 C8 C9 C4 -22.7(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2323
_database_code_depnum_ccdc_archive 'CCDC 1416589'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2014-07-04
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H20 N2 O5 S2, H2 O'
_chemical_formula_sum            'C19 H22 N2 O6 S2'
_chemical_formula_weight         438.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   7.6255(4)
_cell_length_b                   27.2984(13)
_cell_length_c                   9.2094(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.413(5)
_cell_angle_gamma                90.00
_cell_volume                     1917.01(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    104.7
_cell_measurement_theta_max      71.1230
_cell_measurement_theta_min      3.2356
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13001
_diffrn_reflns_theta_full        71.24
_diffrn_reflns_theta_max         71.24
_diffrn_reflns_theta_min         3.24
_diffrn_ambient_temperature      104.7
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00    5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036   77.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -27.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       34.8036  -77.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   64.00  135.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   24.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   77.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega  -32.00   -6.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017  -77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega   22.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017   37.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
 13 omega   32.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       35.8017 -127.0000   33.0000 51

#__ type_ start__ end____ width___ exp.time_
 14 omega   91.00  146.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega   43.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -127.0000 -146.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   91.00  172.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 57

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 19 omega   65.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 21 omega   51.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -127.0000   70.0000 70

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 24 omega   94.00  170.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 25 omega   67.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 26 omega   75.00  167.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004885000
_diffrn_orient_matrix_UB_12      0.0181235000
_diffrn_orient_matrix_UB_13      -0.1583376000
_diffrn_orient_matrix_UB_21      -0.0127691000
_diffrn_orient_matrix_UB_22      -0.0533903000
_diffrn_orient_matrix_UB_23      -0.0535330000
_diffrn_orient_matrix_UB_31      -0.2017362000
_diffrn_orient_matrix_UB_32      0.0032768000
_diffrn_orient_matrix_UB_33      0.0021657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6825
_reflns_number_total             7261
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1142
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S -1.33814(11) -0.08207(3) 0.25048(9) 0.01734(17) Uani 1 1 d . . .
S4 S -0.31073(10) -0.42900(3) -0.72979(9) 0.02041(18) Uani 1 1 d . . .
S3 S -0.84355(10) -0.39116(3) -0.52965(9) 0.01623(16) Uani 1 1 d . . .
S2 S -0.81112(10) -0.04344(3) 0.42876(9) 0.01860(17) Uani 1 1 d . . .
O8 O -0.3066(3) -0.31813(9) -0.6024(3) 0.0189(5) Uani 1 1 d . . .
O3 O -0.8023(3) -0.15550(9) 0.3113(3) 0.0175(5) Uani 1 1 d . . .
O2 O -1.1773(3) -0.18204(10) -0.0448(3) 0.0191(5) Uani 1 1 d . . .
H2 H -1.0857 -0.1990 -0.0515 0.029 Uiso 1 1 calc R . .
O5 O -1.3598(3) -0.08943(10) 0.6048(3) 0.0227(5) Uani 1 1 d . . .
O7 O -0.6754(3) -0.28995(9) -0.2397(3) 0.0183(5) Uani 1 1 d . . .
H7 H -0.5824 -0.2736 -0.2328 0.027 Uiso 1 1 calc R . .
N4 N -0.5838(4) -0.38077(10) -0.8658(3) 0.0141(5) Uani 1 1 d . . .
O10 O -0.8807(3) -0.38517(10) -0.8814(3) 0.0221(5) Uani 1 1 d . . .
O1 O -1.5579(3) -0.23899(9) 0.1361(3) 0.0214(5) Uani 1 1 d . . .
O9 O -0.7933(3) -0.44099(10) -1.1132(3) 0.0211(5) Uani 1 1 d . . .
H9 H -0.8478 -0.4303 -1.0409 0.032 Uiso 1 1 calc R . .
O6 O -1.0518(3) -0.23247(10) -0.4183(3) 0.0220(5) Uani 1 1 d . . .
N3 N -0.6001(4) -0.32640(10) -0.6179(3) 0.0151(5) Uani 1 1 d . . .
N1 N -1.0947(3) -0.14809(10) 0.3349(3) 0.0142(5) Uani 1 1 d . . .
C29 C -0.4371(4) -0.33686(12) -0.6587(4) 0.0148(6) Uani 1 1 d . . .
C20 C -0.8366(4) -0.35129(12) -0.3696(3) 0.0149(6) Uani 1 1 d . . .
H20 H -0.8398 -0.3729 -0.2821 0.018 Uiso 1 1 calc R . .
C9 C -1.2304(4) -0.10026(12) 0.5336(4) 0.0153(6) Uani 1 1 d . . .
O4 O -1.2550(3) -0.03271(10) 0.8344(3) 0.0233(5) Uani 1 1 d . . .
H4 H -1.3127 -0.0477 0.7703 0.035 Uiso 1 1 calc R . .
C21 C -0.9935(4) -0.31608(13) -0.3594(4) 0.0160(6) Uani 1 1 d . . .
H21A H -1.0989 -0.3322 -0.4004 0.019 Uiso 1 1 calc R . .
H21B H -1.0166 -0.3088 -0.2560 0.019 Uiso 1 1 calc R . .
C27 C -0.7629(4) -0.34829(12) -0.6686(3) 0.0126(6) Uani 1 1 d . . .
C4 C -1.3202(4) -0.20411(12) 0.2707(4) 0.0143(6) Uani 1 1 d . . .
H4A H -1.3006 -0.2384 0.3055 0.017 Uiso 1 1 calc R . .
C5 C -1.1435(4) -0.18155(12) 0.2181(4) 0.0151(6) Uani 1 1 d . . .
H5 H -1.0525 -0.2076 0.2055 0.018 Uiso 1 1 calc R . .
C6 C -1.1642(4) -0.15102(13) 0.0790(3) 0.0152(6) Uani 1 1 d . . .
H6 H -1.0619 -0.1284 0.0685 0.018 Uiso 1 1 calc R . .
C12 C -0.7745(4) -0.12113(13) 0.6096(4) 0.0162(6) Uani 1 1 d . . .
H12C H -0.7876 -0.1569 0.6231 0.019 Uiso 1 1 calc R . .
H12D H -0.6520 -0.1137 0.5823 0.019 Uiso 1 1 calc R . .
N2 N -1.0650(3) -0.09324(10) 0.5812(3) 0.0127(5) Uani 1 1 d . . .
C33 C -0.5550(4) -0.38910(13) -1.0224(4) 0.0154(6) Uani 1 1 d . . .
H33 H -0.6197 -0.3631 -1.0774 0.019 Uiso 1 1 calc R . .
C23 C -0.8203(4) -0.26917(12) -0.5535(4) 0.0151(6) Uani 1 1 d . . .
H23 H -0.7999 -0.2351 -0.5898 0.018 Uiso 1 1 calc R . .
C10 C -0.9293(4) -0.13703(12) 0.3710(3) 0.0133(6) Uani 1 1 d . . .
C25 C -0.6649(4) -0.32179(12) -0.3616(4) 0.0144(6) Uani 1 1 d . . .
H25 H -0.5634 -0.3446 -0.3489 0.017 Uiso 1 1 calc R . .
C3 C -1.4636(4) -0.20341(13) 0.1564(4) 0.0164(7) Uani 1 1 d . . .
C13 C -0.8269(4) -0.09362(12) 0.7429(4) 0.0162(7) Uani 1 1 d . . .
C28 C -0.7460(4) -0.37424(12) -0.8132(4) 0.0157(6) Uani 1 1 d . . .
C31 C -0.2998(4) -0.35073(13) -0.9071(4) 0.0188(7) Uani 1 1 d . . .
H31A H -0.3190 -0.3151 -0.9206 0.023 Uiso 1 1 calc R . .
H31B H -0.1743 -0.3568 -0.8855 0.023 Uiso 1 1 calc R . .
C8 C -1.2542(4) -0.12585(12) 0.3884(4) 0.0147(6) Uani 1 1 d . . .
C38 C -0.4841(5) -0.46166(14) -0.6430(4) 0.0255(8) Uani 1 1 d . . .
H38A H -0.5186 -0.4442 -0.5547 0.038 Uiso 1 1 calc R . .
H38B H -0.4437 -0.4947 -0.6176 0.038 Uiso 1 1 calc R . .
H38C H -0.5849 -0.4640 -0.7092 0.038 Uiso 1 1 calc R . .
C30 C -0.4182(4) -0.37158(12) -0.7874(4) 0.0146(6) Uani 1 1 d . . .
C37 C -0.2697(4) -0.39725(13) -1.1485(4) 0.0207(7) Uani 1 1 d . . .
H37 H -0.1481 -0.3905 -1.1582 0.025 Uiso 1 1 calc R . .
C2 C -1.4930(4) -0.15589(13) 0.0761(4) 0.0177(7) Uani 1 1 d . . .
H2A H -1.5978 -0.1394 0.1159 0.021 Uiso 1 1 calc R . .
H2B H -1.5166 -0.1631 -0.0276 0.021 Uiso 1 1 calc R . .
C18 C -0.7291(4) -0.07537(13) 0.8491(4) 0.0193(7) Uani 1 1 d . . .
H18 H -0.6058 -0.0805 0.8500 0.023 Uiso 1 1 calc R . .
C7 C -1.3757(4) -0.17080(12) 0.4004(4) 0.0139(6) Uani 1 1 d . . .
H7A H -1.5004 -0.1611 0.3914 0.017 Uiso 1 1 calc R . .
H7B H -1.3579 -0.1878 0.4942 0.017 Uiso 1 1 calc R . .
C11 C -0.9055(4) -0.10143(12) 0.4957(4) 0.0140(6) Uani 1 1 d . . .
C32 C -0.3604(4) -0.37920(13) -1.0367(4) 0.0173(7) Uani 1 1 d . . .
C1 C -1.3353(4) -0.12122(12) 0.0878(3) 0.0160(6) Uani 1 1 d . . .
H1 H -1.3393 -0.0991 0.0013 0.019 Uiso 1 1 calc R . .
C26 C -0.8808(4) -0.30287(12) -0.6820(3) 0.0149(6) Uani 1 1 d . . .
H26A H -1.0060 -0.3119 -0.6725 0.018 Uiso 1 1 calc R . .
H26B H -0.8636 -0.2864 -0.7766 0.018 Uiso 1 1 calc R . .
C14 C -1.0239(4) -0.08523(13) 0.7372(4) 0.0167(6) Uani 1 1 d . . .
H14 H -1.0821 -0.1116 0.7948 0.020 Uiso 1 1 calc R . .
C35 C -0.5184(5) -0.44729(13) -1.2276(4) 0.0214(7) Uani 1 1 d . . .
H35 H -0.5742 -0.4671 -1.2990 0.026 Uiso 1 1 calc R . .
C19 C -0.9980(5) -0.00837(15) 0.3723(5) 0.0329(10) Uani 1 1 d . . .
H19A H -1.0851 -0.0081 0.4500 0.049 Uiso 1 1 calc R . .
H19B H -1.0496 -0.0231 0.2848 0.049 Uiso 1 1 calc R . .
H19C H -0.9616 0.0253 0.3511 0.049 Uiso 1 1 calc R . .
C34 C -0.6094(4) -0.43898(12) -1.0848(4) 0.0171(6) Uani 1 1 d . . .
H34 H -0.5760 -0.4655 -1.0150 0.021 Uiso 1 1 calc R . .
C15 C -1.0725(4) -0.03588(13) 0.8028(4) 0.0185(7) Uani 1 1 d . . .
H15 H -1.0399 -0.0091 0.7340 0.022 Uiso 1 1 calc R . .
C24 C -0.6428(4) -0.29214(12) -0.5019(4) 0.0138(6) Uani 1 1 d . . .
H24 H -0.5498 -0.2665 -0.4905 0.017 Uiso 1 1 calc R . .
C17 C -0.8132(5) -0.04689(14) 0.9664(4) 0.0219(7) Uani 1 1 d . . .
H17 H -0.7531 -0.0415 1.0557 0.026 Uiso 1 1 calc R . .
C36 C -0.3627(5) -0.42787(15) -1.2568(4) 0.0239(7) Uani 1 1 d . . .
H36 H -0.3105 -0.4338 -1.3485 0.029 Uiso 1 1 calc R . .
C16 C -0.9732(5) -0.02900(13) 0.9459(4) 0.0205(7) Uani 1 1 d . . .
H16 H -1.0275 -0.0114 1.0224 0.025 Uiso 1 1 calc R . .
C22 C -0.9617(4) -0.26875(12) -0.4395(4) 0.0151(6) Uani 1 1 d . . .
O11 O -0.8682(3) -0.23165(12) -0.0438(3) 0.0342(7) Uani 1 1 d . . .
H11A H -0.7917 -0.2318 0.0228 0.051 Uiso 1 1 d R . .
H11B H -0.8359 -0.2476 -0.1176 0.051 Uiso 1 1 d R . .
O12 O -1.3653(4) -0.24073(12) -0.2421(3) 0.0337(7) Uani 1 1 d . . .
H12A H -1.3372 -0.2180 -0.1835 0.051 Uiso 1 1 d R . .
H12B H -1.2785 -0.2480 -0.2951 0.051 Uiso 1 1 d R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.854(3) . ?
S1 C1 1.840(3) . ?
S4 C38 1.788(4) . ?
S4 C30 1.845(3) . ?
S3 C20 1.833(3) . ?
S3 C27 1.843(3) . ?
S2 C11 1.847(3) . ?
S2 C19 1.791(4) . ?
O8 C29 1.230(4) . ?
O3 C10 1.225(4) . ?
O2 H2 0.8400 . ?
O2 C6 1.423(4) . ?
O5 C9 1.225(4) . ?
O7 H7 0.8400 . ?
O7 C25 1.422(4) . ?
N4 C33 1.478(4) . ?
N4 C28 1.343(4) . ?
N4 C30 1.472(4) . ?
O10 C28 1.236(4) . ?
O1 C3 1.222(4) . ?
O9 H9 0.8400 . ?
O9 C34 1.426(4) . ?
O6 C22 1.222(4) . ?
N3 C29 1.332(4) . ?
N3 C27 1.452(4) . ?
N3 C24 1.459(4) . ?
N1 C5 1.458(4) . ?
N1 C10 1.337(4) . ?
N1 C8 1.448(4) . ?
C29 C30 1.525(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.538(4) . ?
C20 C25 1.538(4) . ?
C9 N2 1.345(4) . ?
C9 C8 1.519(5) . ?
O4 H4 0.8400 . ?
O4 C15 1.426(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.508(5) . ?
C27 C28 1.514(5) . ?
C27 C26 1.536(4) . ?
C4 H4A 1.0000 . ?
C4 C5 1.562(4) . ?
C4 C3 1.512(5) . ?
C4 C7 1.562(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.535(4) . ?
C6 H6 1.0000 . ?
C6 C1 1.540(4) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13 1.496(5) . ?
C12 C11 1.540(4) . ?
N2 C11 1.470(4) . ?
N2 C14 1.485(4) . ?
C33 H33 1.0000 . ?
C33 C32 1.515(4) . ?
C33 C34 1.534(5) . ?
C23 H23 1.0000 . ?
C23 C26 1.566(4) . ?
C23 C24 1.563(4) . ?
C23 C22 1.510(4) . ?
C10 C11 1.514(4) . ?
C25 H25 1.0000 . ?
C25 C24 1.535(4) . ?
C3 C2 1.509(5) . ?
C13 C18 1.323(5) . ?
C13 C14 1.520(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.539(5) . ?
C31 C32 1.494(5) . ?
C8 C7 1.542(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C32 1.339(5) . ?
C37 C36 1.478(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.534(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.481(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.508(5) . ?
C35 C36 1.330(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34 1.0000 . ?
C15 H15 1.0000 . ?
C15 C16 1.527(5) . ?
C24 H24 1.0000 . ?
C17 H17 0.9500 . ?
C17 C16 1.327(6) . ?
C36 H36 0.9500 . ?
C16 H16 0.9500 . ?
O11 H11A 0.8433 . ?
O11 H11B 0.8462 . ?
O12 H12A 0.8488 . ?
O12 H12B 0.8490 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C8 100.19(15) . . ?
C38 S4 C30 102.93(16) . . ?
C20 S3 C27 100.00(15) . . ?
C19 S2 C11 104.11(16) . . ?
C6 O2 H2 109.5 . . ?
C25 O7 H7 109.5 . . ?
C28 N4 C33 121.0(3) . . ?
C28 N4 C30 126.1(3) . . ?
C30 N4 C33 111.8(3) . . ?
C34 O9 H9 109.5 . . ?
C29 N3 C27 128.2(3) . . ?
C29 N3 C24 123.9(3) . . ?
C27 N3 C24 107.7(2) . . ?
C10 N1 C5 124.1(3) . . ?
C10 N1 C8 127.9(3) . . ?
C8 N1 C5 107.7(2) . . ?
O8 C29 N3 123.1(3) . . ?
O8 C29 C30 120.3(3) . . ?
N3 C29 C30 116.5(3) . . ?
S3 C20 H20 107.3 . . ?
C21 C20 S3 113.7(2) . . ?
C21 C20 H20 107.3 . . ?
C25 C20 S3 111.7(2) . . ?
C25 C20 H20 107.3 . . ?
C25 C20 C21 109.4(3) . . ?
O5 C9 N2 123.3(3) . . ?
O5 C9 C8 119.4(3) . . ?
N2 C9 C8 117.2(3) . . ?
C15 O4 H4 109.5 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.2(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N3 C27 S3 109.1(2) . . ?
N3 C27 C28 113.4(3) . . ?
N3 C27 C26 101.1(3) . . ?
C28 C27 S3 110.1(2) . . ?
C28 C27 C26 111.1(3) . . ?
C26 C27 S3 111.7(2) . . ?
C5 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 C5 113.6(3) . . ?
C3 C4 C7 109.0(3) . . ?
C7 C4 H4A 109.9 . . ?
C7 C4 C5 104.3(2) . . ?
N1 C5 C4 103.5(2) . . ?
N1 C5 H5 110.9 . . ?
N1 C5 C6 107.4(3) . . ?
C4 C5 H5 110.9 . . ?
C6 C5 C4 112.9(3) . . ?
C6 C5 H5 110.9 . . ?
O2 C6 C5 110.6(3) . . ?
O2 C6 H6 109.9 . . ?
O2 C6 C1 107.6(2) . . ?
C5 C6 H6 109.9 . . ?
C5 C6 C1 108.9(3) . . ?
C1 C6 H6 109.9 . . ?
H12C C12 H12D 109.2 . . ?
C13 C12 H12C 111.4 . . ?
C13 C12 H12D 111.4 . . ?
C13 C12 C11 102.0(3) . . ?
C11 C12 H12C 111.4 . . ?
C11 C12 H12D 111.4 . . ?
C9 N2 C11 125.5(3) . . ?
C9 N2 C14 121.8(3) . . ?
C11 N2 C14 111.7(2) . . ?
N4 C33 H33 108.0 . . ?
N4 C33 C32 102.1(3) . . ?
N4 C33 C34 117.4(3) . . ?
C32 C33 H33 108.0 . . ?
C32 C33 C34 112.8(3) . . ?
C34 C33 H33 108.0 . . ?
C26 C23 H23 109.8 . . ?
C24 C23 H23 109.8 . . ?
C24 C23 C26 104.1(3) . . ?
C22 C23 H23 109.8 . . ?
C22 C23 C26 108.8(3) . . ?
C22 C23 C24 114.4(3) . . ?
O3 C10 N1 122.9(3) . . ?
O3 C10 C11 120.9(3) . . ?
N1 C10 C11 116.2(3) . . ?
O7 C25 C20 107.8(3) . . ?
O7 C25 H25 109.7 . . ?
O7 C25 C24 110.4(3) . . ?
C20 C25 H25 109.7 . . ?
C24 C25 C20 109.5(3) . . ?
C24 C25 H25 109.7 . . ?
O1 C3 C4 121.2(3) . . ?
O1 C3 C2 121.5(3) . . ?
C2 C3 C4 117.1(3) . . ?
C12 C13 C14 108.5(3) . . ?
C18 C13 C12 130.0(3) . . ?
C18 C13 C14 121.4(3) . . ?
N4 C28 C27 117.6(3) . . ?
O10 C28 N4 123.2(3) . . ?
O10 C28 C27 119.0(3) . . ?
H31A C31 H31B 109.3 . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
C32 C31 C30 101.6(3) . . ?
N1 C8 S1 108.9(2) . . ?
N1 C8 C9 113.4(3) . . ?
N1 C8 C7 101.4(3) . . ?
C9 C8 S1 110.2(2) . . ?
C9 C8 C7 111.8(3) . . ?
C7 C8 S1 110.9(2) . . ?
S4 C38 H38A 109.5 . . ?
S4 C38 H38B 109.5 . . ?
S4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C30 S4 112.0(2) . . ?
N4 C30 C29 113.7(3) . . ?
N4 C30 C31 102.6(3) . . ?
C29 C30 S4 110.4(2) . . ?
C29 C30 C31 112.7(3) . . ?
C31 C30 S4 105.0(2) . . ?
C32 C37 H37 120.7 . . ?
C32 C37 C36 118.6(3) . . ?
C36 C37 H37 120.7 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.5(3) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C13 C18 H18 120.3 . . ?
C13 C18 C17 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C4 C7 H7A 111.0 . . ?
C4 C7 H7B 111.0 . . ?
C8 C7 C4 104.0(2) . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C12 C11 S2 105.9(2) . . ?
N2 C11 S2 112.0(2) . . ?
N2 C11 C12 102.9(3) . . ?
N2 C11 C10 114.1(3) . . ?
C10 C11 S2 110.0(2) . . ?
C10 C11 C12 111.5(3) . . ?
C31 C32 C33 108.7(3) . . ?
C37 C32 C33 120.9(3) . . ?
C37 C32 C31 130.4(3) . . ?
S1 C1 H1 107.3 . . ?
C6 C1 S1 111.4(2) . . ?
C6 C1 H1 107.3 . . ?
C2 C1 S1 113.7(2) . . ?
C2 C1 C6 109.5(3) . . ?
C2 C1 H1 107.3 . . ?
C27 C26 C23 104.1(2) . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C23 C26 H26A 110.9 . . ?
C23 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
N2 C14 C13 102.3(3) . . ?
N2 C14 H14 108.4 . . ?
N2 C14 C15 117.6(3) . . ?
C13 C14 H14 108.4 . . ?
C13 C14 C15 111.3(3) . . ?
C15 C14 H14 108.4 . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C36 C35 C34 122.3(3) . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9 C34 C33 111.4(3) . . ?
O9 C34 C35 107.0(3) . . ?
O9 C34 H34 109.6 . . ?
C33 C34 H34 109.6 . . ?
C35 C34 C33 109.6(3) . . ?
C35 C34 H34 109.6 . . ?
O4 C15 C14 112.1(3) . . ?
O4 C15 H15 109.4 . . ?
O4 C15 C16 107.1(3) . . ?
C14 C15 H15 109.4 . . ?
C14 C15 C16 109.3(3) . . ?
C16 C15 H15 109.4 . . ?
N3 C24 C23 103.4(3) . . ?
N3 C24 C25 107.8(3) . . ?
N3 C24 H24 111.3 . . ?
C23 C24 H24 111.3 . . ?
C25 C24 C23 111.5(3) . . ?
C25 C24 H24 111.3 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17 120.3 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
O6 C22 C21 121.6(3) . . ?
O6 C22 C23 121.5(3) . . ?
C21 C22 C23 116.8(3) . . ?
H11A O11 H11B 112.2 . . ?
H12A O12 H12B 110.1 . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C8 C7 C4 81.1(3) . . . . ?
S3 C20 C21 C22 -87.8(3) . . . . ?
S3 C20 C25 O7 176.6(2) . . . . ?
S3 C20 C25 C24 56.4(3) . . . . ?
S3 C27 C28 N4 -112.6(3) . . . . ?
S3 C27 C28 O10 72.5(4) . . . . ?
S3 C27 C26 C23 80.8(3) . . . . ?
O8 C29 C30 S4 68.2(4) . . . . ?
O8 C29 C30 N4 -165.0(3) . . . . ?
O8 C29 C30 C31 -48.9(4) . . . . ?
O3 C10 C11 S2 69.4(3) . . . . ?
O3 C10 C11 C12 -47.7(4) . . . . ?
O3 C10 C11 N2 -163.8(3) . . . . ?
O2 C6 C1 S1 176.8(2) . . . . ?
O2 C6 C1 C2 50.2(3) . . . . ?
O5 C9 N2 C11 -174.2(3) . . . . ?
O5 C9 N2 C14 17.8(5) . . . . ?
O5 C9 C8 S1 73.4(4) . . . . ?
O5 C9 C8 N1 -164.3(3) . . . . ?
O5 C9 C8 C7 -50.4(4) . . . . ?
O7 C25 C24 N3 169.5(2) . . . . ?
O7 C25 C24 C23 -77.6(3) . . . . ?
N4 C33 C32 C31 -18.3(4) . . . . ?
N4 C33 C32 C37 158.5(3) . . . . ?
N4 C33 C34 O9 80.5(3) . . . . ?
N4 C33 C34 C35 -161.3(3) . . . . ?
O1 C3 C2 C1 -165.2(3) . . . . ?
N3 C29 C30 S4 -115.3(3) . . . . ?
N3 C29 C30 N4 11.5(4) . . . . ?
N3 C29 C30 C31 127.6(3) . . . . ?
N3 C27 C28 N4 10.0(4) . . . . ?
N3 C27 C28 O10 -165.0(3) . . . . ?
N3 C27 C26 C23 -35.1(3) . . . . ?
N1 C5 C6 O2 168.4(2) . . . . ?
N1 C5 C6 C1 -73.5(3) . . . . ?
N1 C10 C11 S2 -113.0(3) . . . . ?
N1 C10 C11 C12 129.9(3) . . . . ?
N1 C10 C11 N2 13.8(4) . . . . ?
N1 C8 C7 C4 -34.4(3) . . . . ?
C29 N3 C27 S3 103.6(3) . . . . ?
C29 N3 C27 C28 -19.5(5) . . . . ?
C29 N3 C27 C26 -138.6(3) . . . . ?
C29 N3 C24 C23 147.2(3) . . . . ?
C29 N3 C24 C25 -94.6(4) . . . . ?
C20 S3 C27 N3 51.5(2) . . . . ?
C20 S3 C27 C28 176.6(2) . . . . ?
C20 S3 C27 C26 -59.4(2) . . . . ?
C20 C21 C22 O6 -163.7(3) . . . . ?
C20 C21 C22 C23 19.8(4) . . . . ?
C20 C25 C24 N3 -71.9(3) . . . . ?
C20 C25 C24 C23 40.9(3) . . . . ?
C9 N2 C11 S2 102.4(3) . . . . ?
C9 N2 C11 C12 -144.2(3) . . . . ?
C9 N2 C11 C10 -23.3(4) . . . . ?
C9 N2 C14 C13 164.7(3) . . . . ?
C9 N2 C14 C15 -73.0(4) . . . . ?
C9 C8 C7 C4 -155.5(3) . . . . ?
O4 C15 C16 C17 154.9(3) . . . . ?
C21 C20 C25 O7 49.8(3) . . . . ?
C21 C20 C25 C24 -70.4(3) . . . . ?
C27 S3 C20 C21 79.7(2) . . . . ?
C27 S3 C20 C25 -44.6(2) . . . . ?
C27 N3 C29 O8 -175.5(3) . . . . ?
C27 N3 C29 C30 8.1(5) . . . . ?
C27 N3 C24 C23 -37.0(3) . . . . ?
C27 N3 C24 C25 81.2(3) . . . . ?
C4 C5 C6 O2 -78.1(3) . . . . ?
C4 C5 C6 C1 40.0(4) . . . . ?
C4 C3 C2 C1 18.8(4) . . . . ?
C5 N1 C10 O3 -2.4(5) . . . . ?
C5 N1 C10 C11 180.0(3) . . . . ?
C5 N1 C8 S1 -71.6(3) . . . . ?
C5 N1 C8 C9 165.3(3) . . . . ?
C5 N1 C8 C7 45.4(3) . . . . ?
C5 C4 C3 O1 136.3(3) . . . . ?
C5 C4 C3 C2 -47.8(4) . . . . ?
C5 C4 C7 C8 13.0(3) . . . . ?
C5 C6 C1 S1 56.9(3) . . . . ?
C5 C6 C1 C2 -69.7(3) . . . . ?
C12 C13 C18 C17 176.6(3) . . . . ?
C12 C13 C14 N2 -18.3(3) . . . . ?
C12 C13 C14 C15 -144.7(3) . . . . ?
N2 C9 C8 S1 -110.4(3) . . . . ?
N2 C9 C8 N1 11.9(4) . . . . ?
N2 C9 C8 C7 125.8(3) . . . . ?
N2 C14 C15 O4 78.3(4) . . . . ?
N2 C14 C15 C16 -163.2(3) . . . . ?
C33 N4 C28 O10 16.5(5) . . . . ?
C33 N4 C28 C27 -158.2(3) . . . . ?
C33 N4 C30 S4 -86.1(3) . . . . ?
C33 N4 C30 C29 147.9(3) . . . . ?
C33 N4 C30 C31 25.9(3) . . . . ?
C10 N1 C5 C4 149.7(3) . . . . ?
C10 N1 C5 C6 -90.6(4) . . . . ?
C10 N1 C8 S1 101.3(3) . . . . ?
C10 N1 C8 C9 -21.7(5) . . . . ?
C10 N1 C8 C7 -141.7(3) . . . . ?
C25 C20 C21 C22 37.8(4) . . . . ?
C3 C4 C5 N1 131.6(3) . . . . ?
C3 C4 C5 C6 15.7(4) . . . . ?
C3 C4 C7 C8 -108.6(3) . . . . ?
C3 C2 C1 S1 -86.6(3) . . . . ?
C3 C2 C1 C6 38.8(4) . . . . ?
C13 C12 C11 S2 83.5(3) . . . . ?
C13 C12 C11 N2 -34.2(3) . . . . ?
C13 C12 C11 C10 -156.9(3) . . . . ?
C13 C18 C17 C16 -17.7(5) . . . . ?
C13 C14 C15 O4 -164.2(3) . . . . ?
C13 C14 C15 C16 -45.6(4) . . . . ?
C28 N4 C33 C32 163.8(3) . . . . ?
C28 N4 C33 C34 -72.2(4) . . . . ?
C28 N4 C30 S4 105.2(3) . . . . ?
C28 N4 C30 C29 -20.8(5) . . . . ?
C28 N4 C30 C31 -142.7(3) . . . . ?
C28 C27 C26 C23 -155.8(3) . . . . ?
C8 S1 C1 C6 -44.2(3) . . . . ?
C8 S1 C1 C2 80.2(3) . . . . ?
C8 N1 C5 C4 -37.0(3) . . . . ?
C8 N1 C5 C6 82.7(3) . . . . ?
C8 N1 C10 O3 -174.3(3) . . . . ?
C8 N1 C10 C11 8.1(5) . . . . ?
C8 C9 N2 C11 9.7(5) . . . . ?
C8 C9 N2 C14 -158.3(3) . . . . ?
C38 S4 C30 N4 -49.7(3) . . . . ?
C38 S4 C30 C29 78.0(3) . . . . ?
C38 S4 C30 C31 -160.3(2) . . . . ?
C30 N4 C33 C32 -5.5(3) . . . . ?
C30 N4 C33 C34 118.4(3) . . . . ?
C30 N4 C28 O10 -175.8(3) . . . . ?
C30 N4 C28 C27 9.5(5) . . . . ?
C30 C31 C32 C33 33.7(3) . . . . ?
C30 C31 C32 C37 -142.8(4) . . . . ?
C18 C13 C14 N2 158.1(3) . . . . ?
C18 C13 C14 C15 31.6(4) . . . . ?
C18 C17 C16 C15 -1.4(5) . . . . ?
C7 C4 C5 N1 13.0(3) . . . . ?
C7 C4 C5 C6 -102.9(3) . . . . ?
C7 C4 C3 O1 -107.9(4) . . . . ?
C7 C4 C3 C2 68.1(3) . . . . ?
C11 C12 C13 C18 -143.0(4) . . . . ?
C11 C12 C13 C14 33.0(3) . . . . ?
C11 N2 C14 C13 -4.8(3) . . . . ?
C11 N2 C14 C15 117.5(3) . . . . ?
C32 C33 C34 O9 -161.2(3) . . . . ?
C32 C33 C34 C35 -42.9(4) . . . . ?
C32 C31 C30 S4 82.1(3) . . . . ?
C32 C31 C30 N4 -35.0(3) . . . . ?
C32 C31 C30 C29 -157.7(3) . . . . ?
C32 C37 C36 C35 -16.5(6) . . . . ?
C1 S1 C8 N1 50.5(2) . . . . ?
C1 S1 C8 C9 175.5(2) . . . . ?
C1 S1 C8 C7 -60.3(2) . . . . ?
C26 C27 C28 N4 123.1(3) . . . . ?
C26 C27 C28 O10 -51.9(4) . . . . ?
C26 C23 C24 N3 12.5(3) . . . . ?
C26 C23 C24 C25 -103.0(3) . . . . ?
C26 C23 C22 O6 -109.2(4) . . . . ?
C26 C23 C22 C21 67.3(4) . . . . ?
C14 N2 C11 S2 -88.5(3) . . . . ?
C14 N2 C11 C12 24.8(3) . . . . ?
C14 N2 C11 C10 145.7(3) . . . . ?
C14 C13 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 33.3(5) . . . . ?
C19 S2 C11 C12 -152.7(3) . . . . ?
C19 S2 C11 N2 -41.2(3) . . . . ?
C19 S2 C11 C10 86.8(3) . . . . ?
C34 C33 C32 C31 -145.3(3) . . . . ?
C34 C33 C32 C37 31.5(5) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C24 N3 C29 O8 -0.5(5) . . . . ?
C24 N3 C29 C30 -176.9(3) . . . . ?
C24 N3 C27 S3 -72.0(3) . . . . ?
C24 N3 C27 C28 164.9(3) . . . . ?
C24 N3 C27 C26 45.8(3) . . . . ?
C24 C23 C26 C27 13.8(3) . . . . ?
C24 C23 C22 O6 134.9(3) . . . . ?
C24 C23 C22 C21 -48.6(4) . . . . ?
C36 C37 C32 C33 -1.1(5) . . . . ?
C36 C37 C32 C31 175.0(4) . . . . ?
C36 C35 C34 O9 150.1(3) . . . . ?
C36 C35 C34 C33 29.1(5) . . . . ?
C22 C23 C26 C27 -108.6(3) . . . . ?
C22 C23 C24 N3 131.1(3) . . . . ?
C22 C23 C24 C25 15.6(4) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3081
_database_code_depnum_ccdc_archive 'CCDC 1416591'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2017-06-27 downloaded from the CCDC.
;
_audit_creation_date             2015-04-24
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H22 N2 O6 S2, H2 O'
_chemical_formula_sum            'C19 H24 N2 O7 S2'
_chemical_formula_weight         456.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   9.5541(9)
_cell_length_b                   13.1555(17)
_cell_length_c                   15.7112(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1974.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      70.9097
_cell_measurement_theta_min      3.3569
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6784
_diffrn_reflns_theta_full        70.82
_diffrn_reflns_theta_max         70.82
_diffrn_reflns_theta_min         4.38
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  111.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00  -26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  129.0000   84.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -28.00   -1.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   99.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -141.0000   18.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  -27.00   48.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -37.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -69.0000 -106.0000 72

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   74.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
  9 omega  122.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega  104.00  167.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -141.0000 -161.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.00  145.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega  105.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1080926000
_diffrn_orient_matrix_UB_12      -0.0513625000
_diffrn_orient_matrix_UB_13      0.0589051000
_diffrn_orient_matrix_UB_21      -0.1200209000
_diffrn_orient_matrix_UB_22      -0.0520137000
_diffrn_orient_matrix_UB_23      0.0493334000
_diffrn_orient_matrix_UB_31      0.0072296000
_diffrn_orient_matrix_UB_32      -0.0914463000
_diffrn_orient_matrix_UB_33      -0.0608982000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3638
_reflns_number_total             3711
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0462P)²+0.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S2 S -0.05208(5) -0.46552(4) -0.54377(3) 0.01256(11) Uani 1 1 d . . .
S1 S -0.06722(5) -0.68001(4) -0.70550(3) 0.01429(11) Uani 1 1 d . . .
O3 O -0.27239(16) -0.63409(11) -0.45388(10) 0.0169(3) Uani 1 1 d . . .
O4 O -0.27118(17) -0.50076(11) -0.77822(9) 0.0171(3) Uani 1 1 d . . .
O5 O -0.36477(16) -0.95677(11) -0.75821(10) 0.0199(3) Uani 1 1 d . . .
N2 N -0.28060(16) -0.46628(13) -0.63632(10) 0.0101(3) Uani 1 1 d . . .
O1 O -0.18700(17) -0.24389(12) -0.44474(9) 0.0201(3) Uani 1 1 d . . .
C10 C -0.26580(19) -0.52880(15) -0.70397(13) 0.0126(4) Uani 1 1 d . . .
N1 N -0.28416(16) -0.66574(13) -0.59575(10) 0.0107(3) Uani 1 1 d . . .
O2 O -0.27904(15) -0.29199(10) -0.78653(9) 0.0144(3) Uani 1 1 d . . .
H2 H -0.2790 -0.3519 -0.8050 0.022 Uiso 1 1 calc R . .
C19 C -0.0156(2) -0.47427(18) -0.43161(13) 0.0188(4) Uani 1 1 d . . .
H19A H -0.0634 -0.5338 -0.4079 0.028 Uiso 1 1 calc R . .
H19B H -0.0491 -0.4127 -0.4030 0.028 Uiso 1 1 calc R . .
H19C H 0.0855 -0.4811 -0.4229 0.028 Uiso 1 1 calc R . .
C5 C -0.2339(2) -0.29156(15) -0.70024(12) 0.0111(4) Uani 1 1 d . . .
H5 H -0.1352 -0.3165 -0.6972 0.013 Uiso 1 1 calc R . .
C2 C -0.2229(2) -0.24830(16) -0.51885(13) 0.0137(4) Uani 1 1 d . . .
C11 C -0.2500(2) -0.64100(16) -0.68284(12) 0.0120(4) Uani 1 1 d . . .
C13 C -0.3670(2) -0.80511(16) -0.67562(13) 0.0138(4) Uani 1 1 d . . .
H13 H -0.4676 -0.8225 -0.6656 0.017 Uiso 1 1 calc R . .
O6 O -0.15253(16) -0.92314(11) -0.55597(10) 0.0187(3) Uani 1 1 d . . .
H6 H -0.1620 -0.9270 -0.5029 0.028 Uiso 1 1 calc R . .
C3 C -0.1663(2) -0.17474(16) -0.58416(13) 0.0163(4) Uani 1 1 d . . .
H3A H -0.0651 -0.1880 -0.5923 0.020 Uiso 1 1 calc R . .
H3B H -0.1764 -0.1046 -0.5622 0.020 Uiso 1 1 calc R . .
C16 C -0.0716(2) -0.81218(15) -0.66629(13) 0.0150(4) Uani 1 1 d . . .
H16 H 0.0275 -0.8339 -0.6569 0.018 Uiso 1 1 calc R . .
C1 C -0.33460(19) -0.32391(15) -0.54826(13) 0.0117(4) Uani 1 1 d . . .
H1 H -0.4279 -0.2910 -0.5396 0.014 Uiso 1 1 calc R . .
C9 C -0.2667(2) -0.60443(15) -0.52795(12) 0.0112(4) Uani 1 1 d . . .
C4 C -0.2396(2) -0.18229(15) -0.66956(12) 0.0128(4) Uani 1 1 d . . .
H4A H -0.1931 -0.1373 -0.7114 0.015 Uiso 1 1 calc R . .
H4B H -0.3383 -0.1603 -0.6638 0.015 Uiso 1 1 calc R . .
C8 C -0.2426(2) -0.49351(15) -0.54913(13) 0.0100(4) Uani 1 1 d . . .
C6 C -0.32677(19) -0.35839(15) -0.64300(12) 0.0106(4) Uani 1 1 d . . .
H6A H -0.4238 -0.3577 -0.6668 0.013 Uiso 1 1 calc R . .
C7 C -0.3334(2) -0.42241(15) -0.49576(12) 0.0126(4) Uani 1 1 d . . .
H7A H -0.2919 -0.4111 -0.4388 0.015 Uiso 1 1 calc R . .
H7B H -0.4292 -0.4500 -0.4889 0.015 Uiso 1 1 calc R . .
C14 C -0.2959(2) -0.77662(15) -0.58921(13) 0.0120(4) Uani 1 1 d . . .
H14 H -0.3554 -0.7970 -0.5397 0.014 Uiso 1 1 calc R . .
O7 O -0.3377(2) -1.11122(13) -0.88593(10) 0.0304(4) Uani 1 1 d . . .
H7C H -0.3329 -1.0654 -0.8491 0.046 Uiso 1 1 d R . .
H7D H -0.3040 -1.1667 -0.8691 0.046 Uiso 1 1 d R . .
C15 C -0.1465(2) -0.81887(16) -0.58078(13) 0.0149(4) Uani 1 1 d . . .
H15 H -0.0937 -0.7790 -0.5371 0.018 Uiso 1 1 calc R . .
C12 C -0.3569(2) -0.70689(15) -0.73136(13) 0.0140(4) Uani 1 1 d . . .
H12A H -0.3232 -0.7229 -0.7894 0.017 Uiso 1 1 calc R . .
H12B H -0.4487 -0.6723 -0.7354 0.017 Uiso 1 1 calc R . .
C17 C -0.1374(2) -0.88787(16) -0.72844(14) 0.0177(4) Uani 1 1 d . . .
H17A H -0.1101 -0.8692 -0.7872 0.021 Uiso 1 1 calc R . .
H17B H -0.0997 -0.9565 -0.7166 0.021 Uiso 1 1 calc R . .
C18 C -0.2960(2) -0.89130(15) -0.72283(13) 0.0144(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C19 1.800(2) . ?
S2 C8 1.8587(19) . ?
S1 C11 1.855(2) . ?
S1 C16 1.845(2) . ?
O3 C9 1.229(3) . ?
O4 C10 1.225(3) . ?
O5 C18 1.217(3) . ?
N2 C10 1.351(3) . ?
N2 C8 1.462(2) . ?
N2 C6 1.490(2) . ?
O1 C2 1.215(3) . ?
C10 C11 1.520(3) . ?
N1 C11 1.444(2) . ?
N1 C9 1.347(3) . ?
N1 C14 1.467(2) . ?
O2 H2 0.8400 . ?
O2 C5 1.423(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 H5 1.0000 . ?
C5 C4 1.517(3) . ?
C5 C6 1.539(3) . ?
C2 C3 1.511(3) . ?
C2 C1 1.530(3) . ?
C11 C12 1.541(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.564(3) . ?
C13 C12 1.564(3) . ?
C13 C18 1.515(3) . ?
O6 H6 0.8400 . ?
O6 C15 1.427(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(3) . ?
C16 H16 1.0000 . ?
C16 C15 1.525(3) . ?
C16 C17 1.530(3) . ?
C1 H1 1.0000 . ?
C1 C6 1.558(3) . ?
C1 C7 1.536(3) . ?
C9 C8 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C8 C7 1.527(3) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 H14 1.0000 . ?
C14 C15 1.537(3) . ?
O7 H7C 0.8376 . ?
O7 H7D 0.8401 . ?
C15 H15 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 S2 C8 102.78(9) . . ?
C16 S1 C11 100.11(9) . . ?
C10 N2 C8 124.18(17) . . ?
C10 N2 C6 123.73(16) . . ?
C8 N2 C6 111.91(15) . . ?
O4 C10 N2 124.16(18) . . ?
O4 C10 C11 120.30(18) . . ?
N2 C10 C11 115.44(17) . . ?
C11 N1 C14 107.93(16) . . ?
C9 N1 C11 125.94(16) . . ?
C9 N1 C14 123.35(17) . . ?
C5 O2 H2 109.5 . . ?
S2 C19 H19A 109.5 . . ?
S2 C19 H19B 109.5 . . ?
S2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C5 H5 109.2 . . ?
O2 C5 C4 107.20(15) . . ?
O2 C5 C6 112.33(15) . . ?
C4 C5 H5 109.2 . . ?
C4 C5 C6 109.57(16) . . ?
C6 C5 H5 109.2 . . ?
O1 C2 C3 121.29(19) . . ?
O1 C2 C1 121.13(19) . . ?
C3 C2 C1 117.45(17) . . ?
C10 C11 S1 108.66(13) . . ?
C10 C11 C12 111.86(16) . . ?
N1 C11 S1 109.40(13) . . ?
N1 C11 C10 113.79(17) . . ?
N1 C11 C12 101.09(15) . . ?
C12 C11 S1 111.92(14) . . ?
C14 C13 H13 109.6 . . ?
C14 C13 C12 105.14(15) . . ?
C12 C13 H13 109.6 . . ?
C18 C13 H13 109.6 . . ?
C18 C13 C14 114.18(16) . . ?
C18 C13 C12 108.45(16) . . ?
C15 O6 H6 109.5 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.17(17) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
S1 C16 H16 107.3 . . ?
C15 C16 S1 111.05(14) . . ?
C15 C16 H16 107.3 . . ?
C15 C16 C17 109.37(17) . . ?
C17 C16 S1 114.18(15) . . ?
C17 C16 H16 107.3 . . ?
C2 C1 H1 107.4 . . ?
C2 C1 C6 116.37(16) . . ?
C2 C1 C7 112.41(16) . . ?
C6 C1 H1 107.4 . . ?
C7 C1 H1 107.4 . . ?
C7 C1 C6 105.49(15) . . ?
O3 C9 N1 123.62(18) . . ?
O3 C9 C8 121.39(18) . . ?
N1 C9 C8 114.97(17) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C3 C4 C5 109.05(16) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N2 C8 S2 103.73(12) . . ?
N2 C8 C9 113.83(16) . . ?
N2 C8 C7 102.88(15) . . ?
C9 C8 S2 109.29(13) . . ?
C9 C8 C7 112.51(16) . . ?
C7 C8 S2 114.24(14) . . ?
N2 C6 C5 114.50(15) . . ?
N2 C6 C1 102.96(15) . . ?
N2 C6 H6A 108.1 . . ?
C5 C6 C1 114.81(16) . . ?
C5 C6 H6A 108.1 . . ?
C1 C6 H6A 108.1 . . ?
C1 C7 H7A 111.2 . . ?
C1 C7 H7B 111.2 . . ?
C8 C7 C1 103.06(15) . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
N1 C14 C13 102.16(15) . . ?
N1 C14 H14 111.4 . . ?
N1 C14 C15 107.14(16) . . ?
C13 C14 H14 111.4 . . ?
C15 C14 C13 113.06(17) . . ?
C15 C14 H14 111.4 . . ?
H7C O7 H7D 112.8 . . ?
O6 C15 C16 108.38(17) . . ?
O6 C15 C14 109.47(16) . . ?
O6 C15 H15 109.7 . . ?
C16 C15 C14 109.82(16) . . ?
C16 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C11 C12 C13 103.22(15) . . ?
C11 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 113.12(18) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O5 C18 C13 120.76(19) . . ?
O5 C18 C17 122.20(19) . . ?
C13 C18 C17 116.93(18) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C8 C7 C1 75.09(17) . . . . ?
S1 C11 C12 C13 80.56(16) . . . . ?
S1 C16 C15 O6 177.16(13) . . . . ?
S1 C16 C15 C14 57.61(19) . . . . ?
S1 C16 C17 C18 -83.8(2) . . . . ?
O3 C9 C8 S2 82.2(2) . . . . ?
O3 C9 C8 N2 -162.34(17) . . . . ?
O3 C9 C8 C7 -45.8(3) . . . . ?
O4 C10 C11 S1 74.3(2) . . . . ?
O4 C10 C11 N1 -163.56(17) . . . . ?
O4 C10 C11 C12 -49.8(2) . . . . ?
N2 C10 C11 S1 -109.13(16) . . . . ?
N2 C10 C11 N1 13.0(2) . . . . ?
N2 C10 C11 C12 126.81(18) . . . . ?
N2 C8 C7 C1 -36.63(18) . . . . ?
O1 C2 C3 C4 -171.28(19) . . . . ?
O1 C2 C1 C6 -153.49(19) . . . . ?
O1 C2 C1 C7 -31.7(3) . . . . ?
C10 N2 C8 S2 84.32(19) . . . . ?
C10 N2 C8 C9 -34.4(2) . . . . ?
C10 N2 C8 C7 -156.38(17) . . . . ?
C10 N2 C6 C5 -57.9(2) . . . . ?
C10 N2 C6 C1 176.82(17) . . . . ?
C10 C11 C12 C13 -157.22(16) . . . . ?
N1 C11 C12 C13 -35.79(18) . . . . ?
N1 C9 C8 S2 -99.15(17) . . . . ?
N1 C9 C8 N2 16.3(2) . . . . ?
N1 C9 C8 C7 132.84(18) . . . . ?
N1 C14 C15 O6 167.60(16) . . . . ?
N1 C14 C15 C16 -73.5(2) . . . . ?
O2 C5 C4 C3 -169.07(16) . . . . ?
O2 C5 C6 N2 89.69(19) . . . . ?
O2 C5 C6 C1 -151.48(16) . . . . ?
C19 S2 C8 N2 168.61(13) . . . . ?
C19 S2 C8 C9 -69.63(16) . . . . ?
C19 S2 C8 C7 57.41(16) . . . . ?
C2 C3 C4 C5 -54.3(2) . . . . ?
C2 C1 C6 N2 109.52(18) . . . . ?
C2 C1 C6 C5 -15.6(2) . . . . ?
C2 C1 C7 C8 -95.16(18) . . . . ?
C11 S1 C16 C15 -44.25(15) . . . . ?
C11 S1 C16 C17 79.96(16) . . . . ?
C11 N1 C9 O3 -166.01(18) . . . . ?
C11 N1 C9 C8 15.4(3) . . . . ?
C11 N1 C14 C13 -37.75(19) . . . . ?
C11 N1 C14 C15 81.31(19) . . . . ?
C13 C14 C15 O6 -80.6(2) . . . . ?
C13 C14 C15 C16 38.2(2) . . . . ?
C3 C2 C1 C6 30.6(3) . . . . ?
C3 C2 C1 C7 152.37(17) . . . . ?
C16 S1 C11 C10 175.15(14) . . . . ?
C16 S1 C11 N1 50.38(15) . . . . ?
C16 S1 C11 C12 -60.82(16) . . . . ?
C16 C17 C18 O5 -169.20(19) . . . . ?
C16 C17 C18 C13 14.7(3) . . . . ?
C1 C2 C3 C4 4.6(3) . . . . ?
C9 N1 C11 S1 90.5(2) . . . . ?
C9 N1 C11 C10 -31.3(3) . . . . ?
C9 N1 C11 C12 -151.35(18) . . . . ?
C9 N1 C14 C13 160.19(17) . . . . ?
C9 N1 C14 C15 -80.8(2) . . . . ?
C9 C8 C7 C1 -159.55(16) . . . . ?
C4 C5 C6 N2 -151.28(16) . . . . ?
C4 C5 C6 C1 -32.5(2) . . . . ?
C8 N2 C10 O4 -165.09(18) . . . . ?
C8 N2 C10 C11 18.5(3) . . . . ?
C8 N2 C6 C5 117.48(17) . . . . ?
C8 N2 C6 C1 -7.84(19) . . . . ?
C6 N2 C10 O4 9.7(3) . . . . ?
C6 N2 C10 C11 -166.74(16) . . . . ?
C6 N2 C8 S2 -91.00(15) . . . . ?
C6 N2 C8 C9 150.33(16) . . . . ?
C6 N2 C8 C7 28.30(19) . . . . ?
C6 C5 C4 C3 68.78(19) . . . . ?
C6 C1 C7 C8 32.63(19) . . . . ?
C7 C1 C6 N2 -15.86(18) . . . . ?
C7 C1 C6 C5 -140.97(16) . . . . ?
C14 N1 C11 S1 -71.00(17) . . . . ?
C14 N1 C11 C10 167.26(15) . . . . ?
C14 N1 C11 C12 47.18(19) . . . . ?
C14 N1 C9 O3 -7.2(3) . . . . ?
C14 N1 C9 C8 174.17(17) . . . . ?
C14 C13 C12 C11 13.95(19) . . . . ?
C14 C13 C18 O5 138.92(19) . . . . ?
C14 C13 C18 C17 -44.9(2) . . . . ?
C15 C16 C17 C18 41.3(2) . . . . ?
C12 C13 C14 N1 12.64(19) . . . . ?
C12 C13 C14 C15 -102.16(18) . . . . ?
C12 C13 C18 O5 -104.2(2) . . . . ?
C12 C13 C18 C17 71.9(2) . . . . ?
C17 C16 C15 O6 50.3(2) . . . . ?
C17 C16 C15 C14 -69.3(2) . . . . ?
C18 C13 C14 N1 131.38(17) . . . . ?
C18 C13 C14 C15 16.6(2) . . . . ?
C18 C13 C12 C11 -108.57(17) . . . . ?

